# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Ni2LMe(mu-L-prolinato)]BPh4'
_chemical_absolute_configuration L
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H92 B N7 Ni2 O2 S2'
_chemical_formula_weight         1219.83

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   15.245(3)
_cell_length_b                   16.340(3)
_cell_length_c                   16.867(3)
_cell_angle_alpha                116.77(3)
_cell_angle_beta                 105.89(3)
_cell_angle_gamma                95.67(3)
_cell_volume                     3485.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    25610
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8554
_exptl_absorpt_correction_T_max  0.8818
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER AXS'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25610
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         25.00
_reflns_number_total             22331
_reflns_number_gt                18759
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP 3 (FARRUGIA)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0592P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(8)
_refine_ls_number_reflns         22331
_refine_ls_number_parameters     1487
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.10324(3) 0.90733(3) 0.09470(3) 0.03346(13) Uani 1 1 d . . .
Ni2A Ni -0.10520(3) 0.95679(3) 0.00252(3) 0.03243(13) Uani 1 1 d . . .
S1A S -0.05553(8) 0.88636(7) 0.10562(8) 0.0376(3) Uani 1 1 d . . .
S2A S 0.00570(8) 0.87381(7) -0.06349(7) 0.0356(2) Uani 1 1 d . . .
O1A O 0.1274(2) 1.04922(19) 0.15841(19) 0.0361(7) Uani 1 1 d . . .
O2A O -0.00647(18) 1.08119(18) 0.09684(19) 0.0368(7) Uani 1 1 d . . .
N1A N 0.1704(3) 0.9249(3) 0.2438(3) 0.0442(9) Uani 1 1 d . . .
N2A N 0.1150(3) 0.7651(3) 0.0522(3) 0.0491(10) Uani 1 1 d . . .
N3A N 0.2353(3) 0.9224(3) 0.0619(3) 0.0430(9) Uani 1 1 d . . .
N4A N -0.1367(3) 1.0037(3) -0.1068(3) 0.0447(9) Uani 1 1 d . . .
N5A N -0.2335(3) 0.8499(2) -0.0982(3) 0.0458(9) Uani 1 1 d . . .
N6A N -0.2047(2) 1.0190(2) 0.0783(3) 0.0386(9) Uani 1 1 d . . .
C1A C -0.0352(3) 0.9825(3) 0.2198(3) 0.0369(10) Uani 1 1 d . . .
C2A C -0.0995(3) 1.0372(3) 0.2343(3) 0.0382(10) Uani 1 1 d . . .
C3A C -0.0787(3) 1.1182(3) 0.3228(3) 0.0439(11) Uani 1 1 d . . .
H3A H -0.1222 1.1554 0.3312 0.053 Uiso 1 1 calc R . .
C4A C 0.0043(3) 1.1450(3) 0.3983(3) 0.0458(11) Uani 1 1 d . . .
C5A C 0.0634(3) 1.0853(3) 0.3840(3) 0.0463(12) Uani 1 1 d . . .
H5A H 0.1191 1.1011 0.4350 0.056 Uiso 1 1 calc R . .
C6A C 0.0447(3) 1.0021(3) 0.2971(3) 0.0414(11) Uani 1 1 d . . .
C7A C -0.1946(3) 1.0022(3) 0.1604(3) 0.0413(11) Uani 1 1 d . . .
H7A1 H -0.2377 1.0318 0.1914 0.050 Uiso 1 1 calc R . .
H7A2 H -0.2158 0.9337 0.1348 0.050 Uiso 1 1 calc R . .
C8A C -0.1946(4) 1.1226(3) 0.1161(4) 0.0528(13) Uani 1 1 d . . .
H8A1 H -0.2044 1.1362 0.0645 0.079 Uiso 1 1 calc R . .
H8A2 H -0.1318 1.1575 0.1631 0.079 Uiso 1 1 calc R . .
H8A3 H -0.2412 1.1415 0.1454 0.079 Uiso 1 1 calc R . .
C9A C -0.2997(3) 0.9662(3) 0.0074(3) 0.0492(12) Uani 1 1 d . . .
H9A1 H -0.3167 0.9931 -0.0345 0.059 Uiso 1 1 calc R . .
H9A2 H -0.3454 0.9723 0.0396 0.059 Uiso 1 1 calc R . .
C10A C -0.3042(3) 0.8631(3) -0.0509(3) 0.0474(12) Uani 1 1 d . . .
H10A H -0.2927 0.8351 -0.0097 0.057 Uiso 1 1 calc R . .
H10B H -0.3675 0.8297 -0.0994 0.057 Uiso 1 1 calc R . .
C11A C -0.2238(4) 0.7524(3) -0.1293(4) 0.0728(17) Uani 1 1 d . . .
H11A H -0.2845 0.7076 -0.1727 0.109 Uiso 1 1 calc R . .
H11B H -0.2019 0.7441 -0.0744 0.109 Uiso 1 1 calc R . .
H11C H -0.1786 0.7412 -0.1614 0.109 Uiso 1 1 calc R . .
C12A C -0.2653(4) 0.8603(5) -0.1841(4) 0.0744(18) Uani 1 1 d . . .
H12A H -0.3341 0.8362 -0.2142 0.089 Uiso 1 1 calc R . .
H12B H -0.2377 0.8215 -0.2297 0.089 Uiso 1 1 calc R . .
C13A C -0.2377(3) 0.9629(5) -0.1619(4) 0.0705(16) Uani 1 1 d . . .
H13A H -0.2527 0.9647 -0.2213 0.085 Uiso 1 1 calc R . .
H13B H -0.2737 1.0001 -0.1256 0.085 Uiso 1 1 calc R . .
C14A C -0.1159(4) 1.1081(4) -0.0695(4) 0.0596(13) Uani 1 1 d . . .
H14A H -0.1289 1.1203 -0.1223 0.089 Uiso 1 1 calc R . .
H14B H -0.0499 1.1372 -0.0290 0.089 Uiso 1 1 calc R . .
H14C H -0.1552 1.1348 -0.0331 0.089 Uiso 1 1 calc R . .
C15A C -0.0845(3) 0.9666(3) -0.1735(3) 0.0461(11) Uani 1 1 d . . .
H15A H -0.1031 0.8971 -0.2061 0.055 Uiso 1 1 calc R . .
H15B H -0.1047 0.9852 -0.2220 0.055 Uiso 1 1 calc R . .
C16A C 0.0202(3) 0.9989(3) -0.1293(3) 0.0378(10) Uani 1 1 d . . .
C17A C 0.0680(3) 0.9539(3) -0.0846(3) 0.0346(10) Uani 1 1 d . . .
C18A C 0.1658(3) 0.9696(3) -0.0624(3) 0.0364(10) Uani 1 1 d . . .
C19A C 0.2154(3) 1.0383(3) -0.0726(3) 0.0414(11) Uani 1 1 d . . .
H19A H 0.2814 1.0500 -0.0548 0.050 Uiso 1 1 calc R . .
C20A C 0.1681(3) 1.0904(3) -0.1091(3) 0.0462(12) Uani 1 1 d . . .
C21A C 0.0708(3) 1.0664(3) -0.1394(3) 0.0405(10) Uani 1 1 d . . .
H21A H 0.0374 1.0972 -0.1681 0.049 Uiso 1 1 calc R . .
C22A C 0.2148(3) 0.9049(3) -0.0370(3) 0.0446(12) Uani 1 1 d . . .
H22A H 0.1759 0.8397 -0.0812 0.054 Uiso 1 1 calc R . .
H22B H 0.2747 0.9090 -0.0478 0.054 Uiso 1 1 calc R . .
C23A C 0.3064(4) 1.0146(4) 0.1262(4) 0.0630(15) Uani 1 1 d . . .
H23A H 0.3223 1.0282 0.1914 0.094 Uiso 1 1 calc R . .
H23B H 0.2809 1.0642 0.1196 0.094 Uiso 1 1 calc R . .
H23C H 0.3627 1.0119 0.1098 0.094 Uiso 1 1 calc R . .
C24A C 0.2743(4) 0.8457(4) 0.0680(4) 0.0574(15) Uani 1 1 d . . .
H24A H 0.3072 0.8657 0.1350 0.069 Uiso 1 1 calc R . .
H24B H 0.3206 0.8342 0.0364 0.069 Uiso 1 1 calc R . .
C25A C 0.1992(4) 0.7551(4) 0.0230(4) 0.0601(15) Uani 1 1 d . . .
H25A H 0.1779 0.7272 -0.0462 0.072 Uiso 1 1 calc R . .
H25B H 0.2274 0.7105 0.0387 0.072 Uiso 1 1 calc R . .
C26A C 0.0303(4) 0.6908(3) -0.0272(4) 0.0787(18) Uani 1 1 d . . .
H26A H 0.0430 0.6289 -0.0471 0.118 Uiso 1 1 calc R . .
H26B H 0.0156 0.7024 -0.0803 0.118 Uiso 1 1 calc R . .
H26C H -0.0229 0.6925 -0.0060 0.118 Uiso 1 1 calc R . .
C27A C 0.1274(4) 0.7499(4) 0.1350(4) 0.0593(13) Uani 1 1 d . . .
H27A H 0.0664 0.7405 0.1427 0.071 Uiso 1 1 calc R . .
H27B H 0.1491 0.6924 0.1226 0.071 Uiso 1 1 calc R . .
C28A C 0.1967(4) 0.8319(4) 0.2241(4) 0.0542(13) Uani 1 1 d . . .
H28A H 0.2594 0.8364 0.2192 0.065 Uiso 1 1 calc R . .
H28B H 0.1998 0.8214 0.2776 0.065 Uiso 1 1 calc R . .
C29A C 0.2529(3) 1.0068(4) 0.3138(3) 0.0571(13) Uani 1 1 d . . .
H29A H 0.2750 1.0047 0.3724 0.086 Uiso 1 1 calc R . .
H29B H 0.2346 1.0654 0.3266 0.086 Uiso 1 1 calc R . .
H29C H 0.3030 1.0038 0.2883 0.086 Uiso 1 1 calc R . .
C30A C 0.0981(3) 0.9282(4) 0.2887(3) 0.0470(12) Uani 1 1 d . . .
H30A H 0.1296 0.9384 0.3526 0.056 Uiso 1 1 calc R . .
H30B H 0.0524 0.8660 0.2518 0.056 Uiso 1 1 calc R . .
C31A C 0.0312(4) 1.2381(4) 0.4948(4) 0.0587(13) Uani 1 1 d . . .
C32A C -0.0551(5) 1.2716(5) 0.5090(4) 0.088(2) Uani 1 1 d . . .
H32A H -0.0365 1.3282 0.5709 0.132 Uiso 1 1 calc R . .
H32B H -0.0994 1.2222 0.5057 0.132 Uiso 1 1 calc R . .
H32C H -0.0849 1.2859 0.4598 0.132 Uiso 1 1 calc R . .
C33A C 0.0993(6) 1.3136(5) 0.4951(5) 0.114(3) Uani 1 1 d . . .
H33A H 0.0673 1.3271 0.4459 0.171 Uiso 1 1 calc R . .
H33B H 0.1531 1.2904 0.4830 0.171 Uiso 1 1 calc R . .
H33C H 0.1209 1.3711 0.5566 0.171 Uiso 1 1 calc R . .
C34A C 0.0769(5) 1.2211(5) 0.5785(4) 0.087(2) Uani 1 1 d . . .
H34A H 0.0920 1.2792 0.6383 0.130 Uiso 1 1 calc R . .
H34B H 0.1343 1.2016 0.5738 0.130 Uiso 1 1 calc R . .
H34C H 0.0331 1.1717 0.5755 0.130 Uiso 1 1 calc R . .
C35A C 0.2238(4) 1.1723(4) -0.1134(5) 0.0620(15) Uani 1 1 d . . .
C36A C 0.1659(6) 1.1782(6) -0.2035(5) 0.117(3) Uani 1 1 d . . .
H36A H 0.1129 1.2038 -0.1929 0.176 Uiso 1 1 calc R . .
H36B H 0.1430 1.1152 -0.2591 0.176 Uiso 1 1 calc R . .
H36C H 0.2066 1.2192 -0.2136 0.176 Uiso 1 1 calc R . .
C37A C 0.3127(7) 1.1553(5) -0.1320(8) 0.145(4) Uani 1 1 d . . .
H37A H 0.3391 1.2038 -0.1434 0.218 Uiso 1 1 calc R . .
H37B H 0.2988 1.0933 -0.1875 0.218 Uiso 1 1 calc R . .
H37C H 0.3580 1.1579 -0.0773 0.218 Uiso 1 1 calc R . .
C38A C 0.2371(7) 1.2632(5) -0.0313(5) 0.128(4) Uani 1 1 d . . .
H38A H 0.2616 1.2594 0.0261 0.192 Uiso 1 1 calc R . .
H38B H 0.1772 1.2795 -0.0358 0.192 Uiso 1 1 calc R . .
H38C H 0.2816 1.3115 -0.0292 0.192 Uiso 1 1 calc R . .
N7A N 0.2162(3) 1.2388(3) 0.2812(4) 0.0808(15) Uani 1 1 d . . .
H7A H 0.2404 1.1914 0.2833 0.097 Uiso 1 1 d R . .
C39A C 0.0739(3) 1.1034(3) 0.1551(3) 0.0346(9) Uani 1 1 d . . .
C40A C 0.1135(3) 1.2068(3) 0.2364(3) 0.0460(10) Uani 1 1 d . . .
H40A H 0.0874 1.2137 0.2861 0.055 Uiso 1 1 calc R . .
C41A C 0.0877(4) 1.2782(4) 0.2073(5) 0.0751(18) Uani 1 1 d . . .
H41A H 0.0299 1.2497 0.1508 0.090 Uiso 1 1 calc R . .
H41B H 0.0788 1.3327 0.2589 0.090 Uiso 1 1 calc R . .
C42A C 0.1698(7) 1.3065(7) 0.1865(8) 0.148(4) Uani 1 1 d . . .
H42A H 0.1508 1.2852 0.1185 0.178 Uiso 1 1 calc R . .
H42B H 0.1929 1.3758 0.2218 0.178 Uiso 1 1 calc R . .
C43A C 0.2450(5) 1.2654(5) 0.2132(6) 0.106(3) Uani 1 1 d . . .
H43A H 0.3068 1.3115 0.2457 0.128 Uiso 1 1 calc R . .
H43B H 0.2465 1.2092 0.1577 0.128 Uiso 1 1 calc R . .
Ni1B Ni -0.16075(3) 0.75653(3) 0.38018(3) 0.02954(12) Uani 1 1 d . . .
Ni2B Ni 0.05574(3) 0.73513(3) 0.49471(3) 0.03308(13) Uani 1 1 d . . .
S1B S -0.06120(8) 0.82004(7) 0.55099(7) 0.0354(2) Uani 1 1 d . . .
S2B S -0.00289(7) 0.77838(7) 0.37337(7) 0.0317(2) Uani 1 1 d . . .
O1B O -0.17600(19) 0.61971(18) 0.34758(18) 0.0341(6) Uani 1 1 d . . .
O2B O -0.03757(19) 0.60799(18) 0.42789(18) 0.0345(6) Uani 1 1 d . . .
N1B N -0.2930(2) 0.7507(2) 0.4167(2) 0.0368(9) Uani 1 1 d . . .
N2B N -0.1840(2) 0.8887(2) 0.3931(2) 0.0356(8) Uani 1 1 d . . .
N3B N -0.2252(2) 0.7070(2) 0.2240(2) 0.0350(8) Uani 1 1 d . . .
N4B N 0.1516(3) 0.6615(3) 0.4244(2) 0.0380(8) Uani 1 1 d . . .
N5B N 0.1825(3) 0.8505(3) 0.5800(2) 0.0420(9) Uani 1 1 d . . .
N6B N 0.1005(3) 0.7188(3) 0.6266(2) 0.0428(9) Uani 1 1 d . . .
C1B C -0.1185(3) 0.7409(3) 0.5784(3) 0.0361(10) Uani 1 1 d . . .
C2B C -0.0663(3) 0.7049(3) 0.6301(3) 0.0412(11) Uani 1 1 d . . .
C3B C -0.1116(4) 0.6363(3) 0.6420(3) 0.0494(12) Uani 1 1 d . . .
H3B H -0.0750 0.6117 0.6762 0.059 Uiso 1 1 calc R . .
C4B C -0.2091(4) 0.6021(3) 0.6056(3) 0.0492(12) Uani 1 1 d . . .
C5B C -0.2593(4) 0.6464(3) 0.5618(3) 0.0462(12) Uani 1 1 d . . .
H5B H -0.3256 0.6280 0.5399 0.055 Uiso 1 1 calc R . .
C6B C -0.2169(3) 0.7164(3) 0.5487(3) 0.0373(10) Uani 1 1 d . . .
C7B C 0.0373(3) 0.7503(4) 0.6830(3) 0.0486(12) Uani 1 1 d . . .
H7B1 H 0.0572 0.7381 0.7362 0.058 Uiso 1 1 calc R . .
H7B2 H 0.0473 0.8191 0.7102 0.058 Uiso 1 1 calc R . .
C8B C 0.1042(3) 0.6226(4) 0.6076(3) 0.0530(12) Uani 1 1 d . . .
H8B1 H 0.1585 0.6082 0.5900 0.079 Uiso 1 1 calc R . .
H8B2 H 0.0470 0.5773 0.5560 0.079 Uiso 1 1 calc R . .
H8B3 H 0.1094 0.6186 0.6643 0.079 Uiso 1 1 calc R . .
C9B C 0.1939(3) 0.7847(4) 0.6886(3) 0.0511(12) Uani 1 1 d . . .
H9B1 H 0.2428 0.7539 0.6707 0.061 Uiso 1 1 calc R . .
H9B2 H 0.2041 0.8020 0.7547 0.061 Uiso 1 1 calc R . .
C10B C 0.2013(3) 0.8735(3) 0.6798(3) 0.0518(12) Uani 1 1 d . . .
H10C H 0.1558 0.9068 0.7028 0.062 Uiso 1 1 calc R . .
H10D H 0.2647 0.9159 0.7199 0.062 Uiso 1 1 calc R . .
C11B C 0.1741(4) 0.9374(3) 0.5750(3) 0.0554(13) Uani 1 1 d . . .
H11D H 0.1204 0.9568 0.5912 0.083 Uiso 1 1 calc R . .
H11E H 0.1651 0.9249 0.5110 0.083 Uiso 1 1 calc R . .
H11F H 0.2311 0.9877 0.6194 0.083 Uiso 1 1 calc R . .
C12B C 0.2625(3) 0.8166(4) 0.5491(3) 0.0495(12) Uani 1 1 d . . .
H12C H 0.2715 0.8390 0.5061 0.059 Uiso 1 1 calc R . .
H12D H 0.3207 0.8456 0.6052 0.059 Uiso 1 1 calc R . .
C13B C 0.2476(3) 0.7102(3) 0.4995(3) 0.0476(12) Uani 1 1 d . . .
H13C H 0.2954 0.6932 0.4705 0.057 Uiso 1 1 calc R . .
H13D H 0.2549 0.6889 0.5461 0.057 Uiso 1 1 calc R . .
C14B C 0.1367(4) 0.5593(3) 0.3877(4) 0.0510(12) Uani 1 1 d . . .
H14D H 0.1849 0.5379 0.3618 0.077 Uiso 1 1 calc R . .
H14E H 0.0749 0.5263 0.3380 0.077 Uiso 1 1 calc R . .
H14F H 0.1405 0.5460 0.4389 0.077 Uiso 1 1 calc R . .
C15B C 0.1543(3) 0.6767(3) 0.3440(3) 0.0395(10) Uani 1 1 d . . .
H15C H 0.2030 0.6493 0.3215 0.047 Uiso 1 1 calc R . .
H15D H 0.1731 0.7450 0.3680 0.047 Uiso 1 1 calc R . .
C16B C 0.0618(3) 0.6340(3) 0.2602(3) 0.0342(10) Uani 1 1 d . . .
C17B C -0.0099(3) 0.6805(3) 0.2652(3) 0.0311(9) Uani 1 1 d . . .
C18B C -0.0870(3) 0.6520(3) 0.1824(3) 0.0313(9) Uani 1 1 d . . .
C19B C -0.0937(3) 0.5711(3) 0.0980(3) 0.0390(10) Uani 1 1 d . . .
H19B H -0.1462 0.5511 0.0426 0.047 Uiso 1 1 calc R . .
C20B C -0.0263(3) 0.5195(3) 0.0929(3) 0.0385(10) Uani 1 1 d . A .
C21B C 0.0523(3) 0.5552(3) 0.1754(3) 0.0392(10) Uani 1 1 d . . .
H21B H 0.1012 0.5244 0.1735 0.047 Uiso 1 1 calc R . .
C22B C -0.1534(3) 0.7133(3) 0.1814(3) 0.0334(9) Uani 1 1 d . . .
H22C H -0.1162 0.7794 0.2155 0.040 Uiso 1 1 calc R . .
H22D H -0.1862 0.6964 0.1153 0.040 Uiso 1 1 calc R . .
C23B C -0.2879(3) 0.6096(3) 0.1641(3) 0.0458(11) Uani 1 1 d . . .
H23D H -0.3395 0.6049 0.1864 0.069 Uiso 1 1 calc R . .
H23E H -0.2523 0.5647 0.1680 0.069 Uiso 1 1 calc R . .
H23F H -0.3132 0.5954 0.0986 0.069 Uiso 1 1 calc R . .
C24B C -0.2787(3) 0.7760(3) 0.2201(3) 0.0435(10) Uani 1 1 d . . .
H24C H -0.3380 0.7618 0.2293 0.052 Uiso 1 1 calc R . .
H24D H -0.2944 0.7707 0.1574 0.052 Uiso 1 1 calc R . .
C25B C -0.2222(4) 0.8765(3) 0.2962(3) 0.0463(12) Uani 1 1 d . . .
H25C H -0.1696 0.8945 0.2796 0.056 Uiso 1 1 calc R . .
H25D H -0.2627 0.9197 0.2971 0.056 Uiso 1 1 calc R . .
C26B C -0.0987(3) 0.9688(3) 0.4496(3) 0.0487(11) Uani 1 1 d . . .
H26D H -0.0532 0.9565 0.4179 0.073 Uiso 1 1 calc R . .
H26E H -0.0713 0.9761 0.5123 0.073 Uiso 1 1 calc R . .
H26F H -0.1155 1.0266 0.4558 0.073 Uiso 1 1 calc R . .
C27B C -0.2516(4) 0.9120(3) 0.4435(4) 0.0516(13) Uani 1 1 d . . .
H27C H -0.2776 0.9616 0.4358 0.062 Uiso 1 1 calc R . .
H27D H -0.2177 0.9374 0.5115 0.062 Uiso 1 1 calc R . .
C28B C -0.3314(3) 0.8280(3) 0.4080(4) 0.0470(12) Uani 1 1 d . . .
H28C H -0.3725 0.8467 0.4453 0.056 Uiso 1 1 calc R . .
H28D H -0.3692 0.8053 0.3413 0.056 Uiso 1 1 calc R . .
C29B C -0.3679(3) 0.6600(3) 0.3569(3) 0.0472(12) Uani 1 1 d . . .
H29D H -0.4204 0.6657 0.3793 0.071 Uiso 1 1 calc R . .
H29E H -0.3427 0.6093 0.3612 0.071 Uiso 1 1 calc R . .
H29F H -0.3895 0.6457 0.2913 0.071 Uiso 1 1 calc R . .
C30B C -0.2717(3) 0.7746(3) 0.5174(3) 0.0405(11) Uani 1 1 d . . .
H30C H -0.3317 0.7682 0.5277 0.049 Uiso 1 1 calc R . .
H30D H -0.2364 0.8414 0.5586 0.049 Uiso 1 1 calc R . .
C31B C -0.2568(4) 0.5178(4) 0.6110(4) 0.0649(16) Uani 1 1 d . . .
C32B C -0.2001(5) 0.5167(5) 0.7005(5) 0.084(2) Uani 1 1 d . . .
H32D H -0.1422 0.4995 0.6946 0.126 Uiso 1 1 calc R . .
H32E H -0.2372 0.4707 0.7080 0.126 Uiso 1 1 calc R . .
H32F H -0.1850 0.5792 0.7555 0.126 Uiso 1 1 calc R . .
C33B C -0.3558(4) 0.5246(5) 0.6156(5) 0.083(2) Uani 1 1 d . . .
H33D H -0.3507 0.5853 0.6689 0.125 Uiso 1 1 calc R . .
H33E H -0.3825 0.4738 0.6237 0.125 Uiso 1 1 calc R . .
H33F H -0.3965 0.5191 0.5570 0.125 Uiso 1 1 calc R . .
C34B C -0.2655(10) 0.4259(4) 0.5203(7) 0.210(7) Uani 1 1 d . . .
H34D H -0.2950 0.4312 0.4647 0.314 Uiso 1 1 calc R . .
H34E H -0.3038 0.3722 0.5165 0.314 Uiso 1 1 calc R . .
H34F H -0.2032 0.4165 0.5229 0.314 Uiso 1 1 calc R . .
C35B C -0.0387(3) 0.4294(3) 0.0008(3) 0.0478(11) Uani 1 1 d D . .
C36B C -0.040(2) 0.455(2) -0.0792(18) 0.15(3) Uani 0.259(15) 1 d PD A 1
H36D H 0.0245 0.4747 -0.0741 0.224 Uiso 0.259(15) 1 calc PR A 1
H36E H -0.0706 0.5053 -0.0718 0.224 Uiso 0.259(15) 1 calc PR A 1
H36F H -0.0740 0.3989 -0.1411 0.224 Uiso 0.259(15) 1 calc PR A 1
C37B C 0.0443(19) 0.3818(18) 0.0199(19) 0.14(2) Uani 0.259(15) 1 d PD A 1
H37D H 0.0364 0.3561 0.0601 0.207 Uiso 0.259(15) 1 calc PR A 1
H37E H 0.1043 0.4291 0.0514 0.207 Uiso 0.259(15) 1 calc PR A 1
H37F H 0.0429 0.3311 -0.0401 0.207 Uiso 0.259(15) 1 calc PR A 1
C38B C -0.1378(14) 0.3569(12) -0.0328(15) 0.058(8) Uani 0.259(15) 1 d PD A 1
H38D H -0.1412 0.2954 -0.0839 0.087 Uiso 0.259(15) 1 calc PR A 1
H38E H -0.1891 0.3810 -0.0551 0.087 Uiso 0.259(15) 1 calc PR A 1
H38F H -0.1430 0.3506 0.0204 0.087 Uiso 0.259(15) 1 calc PR A 1
C36C C -0.1174(9) 0.4184(8) -0.0819(6) 0.139(8) Uani 0.741(15) 1 d PD A 2
H36G H -0.1285 0.3570 -0.1371 0.209 Uiso 0.741(15) 1 calc PR A 2
H36H H -0.1006 0.4681 -0.0956 0.209 Uiso 0.741(15) 1 calc PR A 2
H36I H -0.1743 0.4229 -0.0667 0.209 Uiso 0.741(15) 1 calc PR A 2
C37C C 0.0542(6) 0.4380(6) -0.0197(6) 0.074(3) Uani 0.741(15) 1 d PD A 2
H37G H 0.1078 0.4601 0.0383 0.111 Uiso 0.741(15) 1 calc PR A 2
H37H H 0.0579 0.4829 -0.0423 0.111 Uiso 0.741(15) 1 calc PR A 2
H37I H 0.0548 0.3765 -0.0678 0.111 Uiso 0.741(15) 1 calc PR A 2
C38C C -0.0538(10) 0.3477(5) 0.0151(8) 0.118(6) Uani 0.741(15) 1 d PD A 2
H38G H -0.1004 0.3522 0.0452 0.178 Uiso 0.741(15) 1 calc PR A 2
H38H H 0.0052 0.3475 0.0555 0.178 Uiso 0.741(15) 1 calc PR A 2
H38I H -0.0763 0.2896 -0.0458 0.178 Uiso 0.741(15) 1 calc PR A 2
N7B N -0.2613(2) 0.4312(3) 0.2707(3) 0.0461(9) Uani 1 1 d . . .
H7B H -0.2890 0.4760 0.2668 0.055 Uiso 1 1 d R . .
C39B C -0.1241(3) 0.5770(3) 0.3777(3) 0.0312(9) Uani 1 1 d . . .
C40B C -0.1717(3) 0.4765(3) 0.3523(3) 0.0376(9) Uani 1 1 d . . .
H40B H -0.1827 0.4790 0.4085 0.045 Uiso 1 1 calc R . .
C41B C -0.1130(4) 0.4072(3) 0.3205(4) 0.0583(14) Uani 1 1 d . . .
H41C H -0.1318 0.3512 0.3257 0.070 Uiso 1 1 calc R . .
H41D H -0.0455 0.4369 0.3574 0.070 Uiso 1 1 calc R . .
C42B C -0.1365(4) 0.3815(3) 0.2167(4) 0.0664(15) Uani 1 1 d . . .
H42C H -0.0992 0.4302 0.2116 0.080 Uiso 1 1 calc R . .
H42D H -0.1250 0.3201 0.1794 0.080 Uiso 1 1 calc R . .
C43B C -0.2406(4) 0.3775(4) 0.1840(4) 0.0668(14) Uani 1 1 d . . .
H43C H -0.2544 0.4061 0.1434 0.080 Uiso 1 1 calc R . .
H43D H -0.2787 0.3116 0.1479 0.080 Uiso 1 1 calc R . .
B1 B -0.5673(3) 0.6405(3) -0.1048(3) 0.0337(10) Uani 1 1 d . . .
C101 C -0.4932(3) 0.5731(3) -0.1268(3) 0.0358(9) Uani 1 1 d . . .
C102 C -0.5215(3) 0.4818(3) -0.2066(3) 0.0484(11) Uani 1 1 d . . .
H102 H -0.5861 0.4557 -0.2439 0.058 Uiso 1 1 calc R . .
C103 C -0.4592(4) 0.4284(3) -0.2330(3) 0.0544(12) Uani 1 1 d . . .
H103 H -0.4815 0.3674 -0.2870 0.065 Uiso 1 1 calc R . .
C104 C -0.3633(4) 0.4656(3) -0.1793(3) 0.0504(12) Uani 1 1 d . . .
H104 H -0.3203 0.4298 -0.1964 0.061 Uiso 1 1 calc R . .
C105 C -0.3315(3) 0.5560(3) -0.1000(3) 0.0475(11) Uani 1 1 d . . .
H105 H -0.2667 0.5824 -0.0636 0.057 Uiso 1 1 calc R . .
C106 C -0.3976(3) 0.6074(3) -0.0751(3) 0.0419(10) Uani 1 1 d . . .
H106 H -0.3756 0.6680 -0.0205 0.050 Uiso 1 1 calc R . .
C201 C -0.5628(3) 0.7008(3) -0.1609(3) 0.0353(9) Uani 1 1 d . . .
C202 C -0.5867(3) 0.7864(3) -0.1340(3) 0.0427(11) Uani 1 1 d . . .
H202 H -0.6102 0.8093 -0.0841 0.051 Uiso 1 1 calc R . .
C203 C -0.5775(3) 0.8403(4) -0.1776(4) 0.0545(12) Uani 1 1 d . . .
H203 H -0.5918 0.8994 -0.1546 0.065 Uiso 1 1 calc R . .
C204 C -0.5479(3) 0.8080(4) -0.2534(3) 0.0516(12) Uani 1 1 d . . .
H204 H -0.5407 0.8443 -0.2824 0.062 Uiso 1 1 calc R . .
C205 C -0.5292(3) 0.7216(4) -0.2852(3) 0.0529(12) Uani 1 1 d . . .
H205 H -0.5118 0.6968 -0.3392 0.064 Uiso 1 1 calc R . .
C206 C -0.5348(3) 0.6685(3) -0.2402(3) 0.0423(10) Uani 1 1 d . . .
H206 H -0.5195 0.6098 -0.2635 0.051 Uiso 1 1 calc R . .
C301 C -0.5337(3) 0.7171(3) 0.0124(3) 0.0339(9) Uani 1 1 d . . .
C302 C -0.4750(3) 0.8086(3) 0.0573(3) 0.0390(10) Uani 1 1 d . . .
H302 H -0.4488 0.8263 0.0212 0.047 Uiso 1 1 calc R . .
C303 C -0.4533(3) 0.8745(3) 0.1520(3) 0.0486(11) Uani 1 1 d . . .
H303 H -0.4140 0.9353 0.1784 0.058 Uiso 1 1 calc R . .
C304 C -0.4891(3) 0.8513(4) 0.2079(3) 0.0559(13) Uani 1 1 d . . .
H304 H -0.4766 0.8965 0.2718 0.067 Uiso 1 1 calc R . .
C305 C -0.5441(3) 0.7601(4) 0.1682(3) 0.0527(12) Uani 1 1 d . . .
H305 H -0.5669 0.7421 0.2060 0.063 Uiso 1 1 calc R . .
C306 C -0.5657(3) 0.6952(3) 0.0730(3) 0.0467(11) Uani 1 1 d . . .
H306 H -0.6034 0.6339 0.0478 0.056 Uiso 1 1 calc R . .
C401 C -0.6738(3) 0.5765(3) -0.1412(3) 0.0374(10) Uani 1 1 d . . .
C402 C -0.7554(3) 0.5936(3) -0.1870(3) 0.0449(11) Uani 1 1 d . . .
H402 H -0.7479 0.6419 -0.2024 0.054 Uiso 1 1 calc R . .
C403 C -0.8464(3) 0.5442(4) -0.2112(3) 0.0540(12) Uani 1 1 d . . .
H403 H -0.8982 0.5601 -0.2410 0.065 Uiso 1 1 calc R . .
C404 C -0.8613(4) 0.4718(4) -0.1917(4) 0.0563(14) Uani 1 1 d . . .
H404 H -0.9229 0.4384 -0.2072 0.068 Uiso 1 1 calc R . .
C405 C -0.7825(4) 0.4491(4) -0.1481(4) 0.0653(15) Uani 1 1 d . . .
H405 H -0.7905 0.3989 -0.1354 0.078 Uiso 1 1 calc R . .
C406 C -0.6933(4) 0.5015(3) -0.1241(4) 0.0562(12) Uani 1 1 d . . .
H406 H -0.6416 0.4857 -0.0941 0.067 Uiso 1 1 calc R . .
B2 B -0.4378(4) 1.0884(3) 0.6477(3) 0.0415(11) Uani 1 1 d . . .
C501 C -0.3324(3) 1.1241(3) 0.6493(3) 0.0439(11) Uani 1 1 d . . .
C502 C -0.2645(3) 1.0733(3) 0.6577(3) 0.0450(11) Uani 1 1 d . . .
H502 H -0.2834 1.0145 0.6535 0.054 Uiso 1 1 calc R . .
C503 C -0.1704(4) 1.1060(4) 0.6720(3) 0.0549(12) Uani 1 1 d . . .
H503 H -0.1272 1.0704 0.6793 0.066 Uiso 1 1 calc R . .
C504 C -0.1406(4) 1.1906(4) 0.6755(3) 0.0647(15) Uani 1 1 d . . .
H504 H -0.0777 1.2124 0.6834 0.078 Uiso 1 1 calc R . .
C505 C -0.2057(5) 1.2424(4) 0.6670(4) 0.0693(16) Uani 1 1 d . . .
H505 H -0.1867 1.3000 0.6690 0.083 Uiso 1 1 calc R . .
C506 C -0.2984(4) 1.2106(3) 0.6557(3) 0.0627(14) Uani 1 1 d . . .
H506 H -0.3402 1.2486 0.6522 0.075 Uiso 1 1 calc R . .
C601 C -0.4821(3) 0.9727(3) 0.5720(3) 0.0384(9) Uani 1 1 d . . .
C602 C -0.4634(3) 0.9051(3) 0.5988(3) 0.0387(10) Uani 1 1 d . . .
H602 H -0.4245 0.9260 0.6617 0.046 Uiso 1 1 calc R . .
C603 C -0.5000(3) 0.8076(3) 0.5360(3) 0.0425(10) Uani 1 1 d . . .
H603 H -0.4858 0.7648 0.5576 0.051 Uiso 1 1 calc R . .
C604 C -0.5565(3) 0.7733(3) 0.4429(3) 0.0456(11) Uani 1 1 d . . .
H604 H -0.5808 0.7077 0.4006 0.055 Uiso 1 1 calc R . .
C605 C -0.5768(3) 0.8373(3) 0.4131(3) 0.0505(12) Uani 1 1 d . . .
H605 H -0.6157 0.8152 0.3499 0.061 Uiso 1 1 calc R . .
C606 C -0.5402(3) 0.9349(3) 0.4760(3) 0.0479(12) Uani 1 1 d . . .
H606 H -0.5548 0.9769 0.4535 0.057 Uiso 1 1 calc R . .
C701 C -0.5139(4) 1.1430(3) 0.6145(4) 0.0591(14) Uani 1 1 d . . .
C702 C -0.5805(4) 1.1705(4) 0.6543(5) 0.0791(19) Uani 1 1 d . . .
H702 H -0.5821 1.1617 0.7053 0.095 Uiso 1 1 calc R . .
C703 C -0.6461(5) 1.2116(5) 0.6197(8) 0.125(4) Uani 1 1 d . . .
H703 H -0.6913 1.2271 0.6485 0.151 Uiso 1 1 calc R . .
C704 C -0.6508(6) 1.2303(6) 0.5530(9) 0.148(5) Uani 1 1 d . . .
H704 H -0.6961 1.2597 0.5349 0.178 Uiso 1 1 calc R . .
C705 C -0.5856(7) 1.2049(5) 0.5089(6) 0.129(4) Uani 1 1 d . . .
H705 H -0.5870 1.2156 0.4583 0.155 Uiso 1 1 calc R . .
C706 C -0.5140(5) 1.1612(4) 0.5411(4) 0.089(2) Uani 1 1 d . . .
H706 H -0.4687 1.1457 0.5124 0.107 Uiso 1 1 calc R . .
C801 C -0.4253(3) 1.1114(3) 0.7554(3) 0.0443(10) Uani 1 1 d . . .
C802 C -0.3476(3) 1.1791(3) 0.8350(3) 0.0493(11) Uani 1 1 d . . .
H802 H -0.3006 1.2118 0.8258 0.059 Uiso 1 1 calc R . .
C803 C -0.3369(4) 1.2003(4) 0.9279(3) 0.0645(14) Uani 1 1 d . . .
H803 H -0.2841 1.2474 0.9789 0.077 Uiso 1 1 calc R . .
C804 C -0.4015(4) 1.1539(4) 0.9456(4) 0.0664(14) Uani 1 1 d . . .
H804 H -0.3933 1.1680 1.0081 0.080 Uiso 1 1 calc R . .
C805 C -0.4811(4) 1.0843(4) 0.8681(4) 0.0711(16) Uani 1 1 d . . .
H805 H -0.5268 1.0508 0.8781 0.085 Uiso 1 1 calc R . .
C806 C -0.4906(4) 1.0660(3) 0.7772(3) 0.0585(13) Uani 1 1 d . . .
H806 H -0.5444 1.0201 0.7265 0.070 Uiso 1 1 calc R . .


_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
Ni1A O1A 2.009(3) . ?
Ni1A N2A 2.144(4) . ?
Ni1A N3A 2.249(4) . ?
Ni1A N1A 2.310(4) . ?
Ni1A S2A 2.4455(15) . ?
Ni1A S1A 2.4792(14) . ?
Ni2A O2A 2.025(3) . ?
Ni2A N5A 2.143(4) . ?
Ni2A N4A 2.254(4) . ?
Ni2A N6A 2.273(4) . ?
Ni2A S2A 2.4618(14) . ?
Ni2A S1A 2.4852(13) . ?
S1A C1A 1.767(4) . ?
S2A C17A 1.761(4) . ?
O1A C39A 1.271(5) . ?
O2A C39A 1.237(5) . ?
N1A C29A 1.482(6) . ?
N1A C30A 1.491(6) . ?
N1A C28A 1.523(6) . ?
N2A C26A 1.488(6) . ?
N2A C27A 1.492(6) . ?
N2A C25A 1.495(7) . ?
N3A C24A 1.472(6) . ?
N3A C23A 1.478(7) . ?
N3A C22A 1.493(6) . ?
N4A C13A 1.461(6) . ?
N4A C14A 1.491(6) . ?
N4A C15A 1.496(6) . ?
N5A C11A 1.475(6) . ?
N5A C10A 1.484(6) . ?
N5A C12A 1.489(6) . ?
N6A C9A 1.465(6) . ?
N6A C8A 1.489(5) . ?
N6A C7A 1.500(6) . ?
C1A C2A 1.389(6) . ?
C1A C6A 1.401(6) . ?
C2A C3A 1.400(6) . ?
C2A C7A 1.479(6) . ?
C3A C4A 1.386(6) . ?
C4A C5A 1.380(6) . ?
C4A C31A 1.552(7) . ?
C5A C6A 1.406(6) . ?
C6A C30A 1.497(6) . ?
C9A C10A 1.503(7) . ?
C12A C13A 1.528(8) . ?
C15A C16A 1.487(6) . ?
C16A C21A 1.382(6) . ?
C16A C17A 1.395(6) . ?
C17A C18A 1.400(6) . ?
C18A C19A 1.393(6) . ?
C18A C22A 1.499(6) . ?
C19A C20A 1.406(6) . ?
C20A C21A 1.380(6) . ?
C20A C35A 1.554(7) . ?
C24A C25A 1.501(8) . ?
C27A C28A 1.486(7) . ?
C31A C32A 1.512(8) . ?
C31A C33A 1.529(8) . ?
C31A C34A 1.553(8) . ?
C35A C38A 1.449(8) . ?
C35A C37A 1.498(9) . ?
C35A C36A 1.584(9) . ?
N7A C40A 1.459(6) . ?
N7A C43A 1.544(9) . ?
C39A C40A 1.535(6) . ?
C40A C41A 1.504(7) . ?
C41A C42A 1.474(9) . ?
C42A C43A 1.453(10) . ?
Ni1B O1B 2.018(3) . ?
Ni1B N2B 2.146(3) . ?
Ni1B N3B 2.251(3) . ?
Ni1B N1B 2.268(4) . ?
Ni1B S2B 2.4393(13) . ?
Ni1B S1B 2.5065(16) . ?
Ni2B O2B 2.010(3) . ?
Ni2B N5B 2.162(4) . ?
Ni2B N4B 2.236(4) . ?
Ni2B N6B 2.285(3) . ?
Ni2B S2B 2.4316(13) . ?
Ni2B S1B 2.4967(14) . ?
S1B C1B 1.785(4) . ?
S2B C17B 1.769(4) . ?
O1B C39B 1.257(4) . ?
O2B C39B 1.258(5) . ?
N1B C29B 1.486(6) . ?
N1B C28B 1.492(6) . ?
N1B C30B 1.490(5) . ?
N2B C26B 1.474(5) . ?
N2B C27B 1.481(6) . ?
N2B C25B 1.487(5) . ?
N3B C24B 1.470(5) . ?
N3B C23B 1.480(5) . ?
N3B C22B 1.483(5) . ?
N4B C14B 1.463(6) . ?
N4B C13B 1.491(6) . ?
N4B C15B 1.495(6) . ?
N5B C11B 1.477(6) . ?
N5B C10B 1.483(6) . ?
N5B C12B 1.512(6) . ?
N6B C8B 1.467(6) . ?
N6B C9B 1.467(6) . ?
N6B C7B 1.503(6) . ?
C1B C2B 1.384(6) . ?
C1B C6B 1.397(6) . ?
C2B C3B 1.379(7) . ?
C2B C7B 1.497(7) . ?
C3B C4B 1.388(7) . ?
C4B C5B 1.391(7) . ?
C4B C31B 1.545(7) . ?
C5B C6B 1.391(6) . ?
C6B C30B 1.500(6) . ?
C9B C10B 1.520(7) . ?
C12B C13B 1.511(7) . ?
C15B C16B 1.516(6) . ?
C16B C21B 1.384(6) . ?
C16B C17B 1.392(6) . ?
C17B C18B 1.399(5) . ?
C18B C19B 1.408(6) . ?
C18B C22B 1.494(5) . ?
C19B C20B 1.388(6) . ?
C20B C21B 1.389(6) . ?
C20B C35B 1.530(6) . ?
C24B C25B 1.517(6) . ?
C27B C28B 1.501(7) . ?
C31B C32B 1.529(8) . ?
C31B C34B 1.546(8) . ?
C31B C33B 1.546(8) . ?
C35B C38C 1.468(9) . ?
C35B C36C 1.494(9) . ?
C35B C37C 1.553(8) . ?
C35B C36B 1.574(19) . ?
C35B C37B 1.583(18) . ?
C35B C38B 1.607(17) . ?
N7B C43B 1.470(6) . ?
N7B C40B 1.470(5) . ?
C39B C40B 1.539(5) . ?
C40B C41B 1.512(6) . ?
C41B C42B 1.529(7) . ?
C42B C43B 1.515(7) . ?
B1 C401 1.627(6) . ?
B1 C201 1.652(6) . ?
B1 C101 1.653(6) . ?
B1 C301 1.681(6) . ?
C101 C106 1.379(6) . ?
C101 C102 1.403(6) . ?
C102 C103 1.381(6) . ?
C103 C104 1.390(7) . ?
C104 C105 1.388(6) . ?
C105 C106 1.407(6) . ?
C201 C202 1.384(6) . ?
C201 C206 1.404(6) . ?
C202 C203 1.398(6) . ?
C203 C204 1.367(7) . ?
C204 C205 1.357(7) . ?
C205 C206 1.396(6) . ?
C301 C302 1.399(6) . ?
C301 C306 1.406(6) . ?
C302 C303 1.383(6) . ?
C303 C304 1.376(7) . ?
C304 C305 1.386(7) . ?
C305 C306 1.385(6) . ?
C401 C402 1.400(6) . ?
C401 C406 1.403(6) . ?
C402 C403 1.384(6) . ?
C403 C404 1.378(7) . ?
C404 C405 1.404(8) . ?
C405 C406 1.380(7) . ?
B2 C801 1.630(7) . ?
B2 C501 1.642(7) . ?
B2 C601 1.662(6) . ?
B2 C701 1.661(7) . ?
C501 C506 1.402(7) . ?
C501 C502 1.406(6) . ?
C502 C503 1.393(7) . ?
C503 C504 1.381(7) . ?
C504 C505 1.386(8) . ?
C505 C506 1.386(8) . ?
C601 C602 1.395(6) . ?
C601 C606 1.412(6) . ?
C602 C603 1.397(6) . ?
C603 C604 1.376(6) . ?
C604 C605 1.375(7) . ?
C605 C606 1.399(6) . ?
C701 C702 1.369(8) . ?
C701 C706 1.396(8) . ?
C702 C703 1.398(9) . ?
C703 C704 1.278(15) . ?
C704 C705 1.387(15) . ?
C705 C706 1.475(9) . ?
C801 C802 1.401(6) . ?
C801 C806 1.406(7) . ?
C802 C803 1.400(6) . ?
C803 C804 1.360(8) . ?
C804 C805 1.412(8) . ?
C805 C806 1.386(7) . ?

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
O1A Ni1A N2A 164.73(13) . . ?
O1A Ni1A N3A 87.84(13) . . ?
N2A Ni1A N3A 83.28(15) . . ?
O1A Ni1A N1A 87.77(13) . . ?
N2A Ni1A N1A 81.36(14) . . ?
N3A Ni1A N1A 98.65(14) . . ?
O1A Ni1A S2A 96.62(9) . . ?
N2A Ni1A S2A 95.93(12) . . ?
N3A Ni1A S2A 91.06(10) . . ?
N1A Ni1A S2A 169.50(10) . . ?
O1A Ni1A S1A 92.92(9) . . ?
N2A Ni1A S1A 97.79(12) . . ?
N3A Ni1A S1A 171.04(10) . . ?
N1A Ni1A S1A 90.30(11) . . ?
S2A Ni1A S1A 79.98(5) . . ?
O2A Ni2A N5A 164.65(13) . . ?
O2A Ni2A N4A 90.09(13) . . ?
N5A Ni2A N4A 81.39(15) . . ?
O2A Ni2A N6A 87.44(12) . . ?
N5A Ni2A N6A 81.53(14) . . ?
N4A Ni2A N6A 99.88(14) . . ?
O2A Ni2A S2A 94.69(9) . . ?
N5A Ni2A S2A 98.08(11) . . ?
N4A Ni2A S2A 90.27(10) . . ?
N6A Ni2A S2A 169.63(10) . . ?
O2A Ni2A S1A 92.59(9) . . ?
N5A Ni2A S1A 98.05(11) . . ?
N4A Ni2A S1A 169.66(10) . . ?
N6A Ni2A S1A 90.22(10) . . ?
S2A Ni2A S1A 79.55(4) . . ?
C1A S1A Ni1A 101.56(15) . . ?
C1A S1A Ni2A 102.02(15) . . ?
Ni1A S1A Ni2A 88.97(5) . . ?
C17A S2A Ni1A 104.77(15) . . ?
C17A S2A Ni2A 103.73(15) . . ?
Ni1A S2A Ni2A 90.29(5) . . ?
C39A O1A Ni1A 132.4(3) . . ?
C39A O2A Ni2A 134.2(3) . . ?
C29A N1A C30A 107.6(4) . . ?
C29A N1A C28A 110.5(4) . . ?
C30A N1A C28A 105.3(3) . . ?
C29A N1A Ni1A 118.0(3) . . ?
C30A N1A Ni1A 110.5(3) . . ?
C28A N1A Ni1A 104.2(3) . . ?
C26A N2A C27A 106.9(4) . . ?
C26A N2A C25A 109.3(4) . . ?
C27A N2A C25A 110.7(4) . . ?
C26A N2A Ni1A 114.0(3) . . ?
C27A N2A Ni1A 108.4(3) . . ?
C25A N2A Ni1A 107.6(3) . . ?
C24A N3A C23A 110.2(4) . . ?
C24A N3A C22A 107.8(4) . . ?
C23A N3A C22A 107.0(4) . . ?
C24A N3A Ni1A 103.5(3) . . ?
C23A N3A Ni1A 115.9(3) . . ?
C22A N3A Ni1A 112.3(3) . . ?
C13A N4A C14A 108.3(4) . . ?
C13A N4A C15A 108.1(4) . . ?
C14A N4A C15A 105.8(4) . . ?
C13A N4A Ni2A 105.7(3) . . ?
C14A N4A Ni2A 116.4(3) . . ?
C15A N4A Ni2A 112.2(3) . . ?
C11A N5A C10A 107.5(4) . . ?
C11A N5A C12A 107.8(4) . . ?
C10A N5A C12A 111.5(4) . . ?
C11A N5A Ni2A 113.5(3) . . ?
C10A N5A Ni2A 107.4(3) . . ?
C12A N5A Ni2A 109.2(3) . . ?
C9A N6A C8A 109.5(4) . . ?
C9A N6A C7A 108.0(4) . . ?
C8A N6A C7A 106.7(3) . . ?
C9A N6A Ni2A 105.0(3) . . ?
C8A N6A Ni2A 116.0(3) . . ?
C7A N6A Ni2A 111.4(3) . . ?
C2A C1A C6A 119.4(4) . . ?
C2A C1A S1A 120.4(3) . . ?
C6A C1A S1A 120.1(3) . . ?
C1A C2A C3A 120.0(4) . . ?
C1A C2A C7A 119.3(4) . . ?
C3A C2A C7A 120.2(4) . . ?
C4A C3A C2A 121.8(4) . . ?
C5A C4A C3A 116.9(4) . . ?
C5A C4A C31A 120.8(4) . . ?
C3A C4A C31A 122.3(4) . . ?
C4A C5A C6A 123.4(4) . . ?
C1A C6A C5A 117.9(4) . . ?
C1A C6A C30A 119.2(4) . . ?
C5A C6A C30A 122.3(4) . . ?
C2A C7A N6A 117.3(4) . . ?
N6A C9A C10A 110.7(4) . . ?
N5A C10A C9A 111.8(4) . . ?
N5A C12A C13A 113.1(4) . . ?
N4A C13A C12A 109.7(4) . . ?
C16A C15A N4A 115.7(4) . . ?
C21A C16A C17A 119.7(4) . . ?
C21A C16A C15A 121.1(4) . . ?
C17A C16A C15A 119.0(4) . . ?
C16A C17A C18A 118.3(4) . . ?
C16A C17A S2A 120.6(3) . . ?
C18A C17A S2A 121.0(3) . . ?
C19A C18A C17A 120.5(4) . . ?
C19A C18A C22A 120.2(4) . . ?
C17A C18A C22A 119.0(4) . . ?
C18A C19A C20A 120.8(4) . . ?
C21A C20A C19A 117.1(4) . . ?
C21A C20A C35A 122.0(4) . . ?
C19A C20A C35A 120.9(4) . . ?
C20A C21A C16A 122.9(4) . . ?
N3A C22A C18A 117.1(4) . . ?
N3A C24A C25A 112.3(4) . . ?
N2A C25A C24A 115.2(4) . . ?
C28A C27A N2A 111.5(4) . . ?
C27A C28A N1A 112.0(4) . . ?
N1A C30A C6A 116.7(4) . . ?
C32A C31A C33A 110.0(6) . . ?
C32A C31A C4A 111.3(4) . . ?
C33A C31A C4A 108.0(4) . . ?
C32A C31A C34A 106.3(5) . . ?
C33A C31A C34A 111.1(5) . . ?
C4A C31A C34A 110.2(4) . . ?
C38A C35A C37A 113.8(7) . . ?
C38A C35A C20A 110.9(5) . . ?
C37A C35A C20A 113.5(5) . . ?
C38A C35A C36A 106.1(6) . . ?
C37A C35A C36A 101.4(6) . . ?
C20A C35A C36A 110.3(5) . . ?
C40A N7A C43A 102.3(4) . . ?
O2A C39A O1A 127.4(4) . . ?
O2A C39A C40A 117.7(3) . . ?
O1A C39A C40A 114.9(3) . . ?
N7A C40A C41A 103.9(4) . . ?
N7A C40A C39A 115.5(4) . . ?
C41A C40A C39A 114.0(4) . . ?
C42A C41A C40A 103.3(5) . . ?
C43A C42A C41A 110.6(6) . . ?
C42A C43A N7A 101.7(5) . . ?
O1B Ni1B N2B 164.74(12) . . ?
O1B Ni1B N3B 88.96(12) . . ?
N2B Ni1B N3B 82.25(13) . . ?
O1B Ni1B N1B 87.16(12) . . ?
N2B Ni1B N1B 82.20(13) . . ?
N3B Ni1B N1B 100.28(13) . . ?
O1B Ni1B S2B 94.97(9) . . ?
N2B Ni1B S2B 97.53(10) . . ?
N3B Ni1B S2B 90.39(10) . . ?
N1B Ni1B S2B 169.17(9) . . ?
O1B Ni1B S1B 93.72(9) . . ?
N2B Ni1B S1B 97.16(10) . . ?
N3B Ni1B S1B 169.56(9) . . ?
N1B Ni1B S1B 89.94(10) . . ?
S2B Ni1B S1B 79.34(5) . . ?
O2B Ni2B N5B 163.48(12) . . ?
O2B Ni2B N4B 88.02(12) . . ?
N5B Ni2B N4B 82.29(14) . . ?
O2B Ni2B N6B 87.47(13) . . ?
N5B Ni2B N6B 80.93(14) . . ?
N4B Ni2B N6B 99.07(14) . . ?
O2B Ni2B S2B 97.09(9) . . ?
N5B Ni2B S2B 96.50(10) . . ?
N4B Ni2B S2B 91.48(10) . . ?
N6B Ni2B S2B 168.66(10) . . ?
O2B Ni2B S1B 92.00(9) . . ?
N5B Ni2B S1B 99.64(11) . . ?
N4B Ni2B S1B 171.09(10) . . ?
N6B Ni2B S1B 89.82(10) . . ?
S2B Ni2B S1B 79.67(4) . . ?
C1B S1B Ni2B 100.49(14) . . ?
C1B S1B Ni1B 101.71(15) . . ?
Ni2B S1B Ni1B 88.06(5) . . ?
C17B S2B Ni2B 105.74(14) . . ?
C17B S2B Ni1B 105.81(15) . . ?
Ni2B S2B Ni1B 91.11(5) . . ?
C39B O1B Ni1B 133.5(3) . . ?
C39B O2B Ni2B 133.9(2) . . ?
C29B N1B C28B 109.2(4) . . ?
C29B N1B C30B 106.7(4) . . ?
C28B N1B C30B 106.2(3) . . ?
C29B N1B Ni1B 116.8(3) . . ?
C28B N1B Ni1B 105.1(3) . . ?
C30B N1B Ni1B 112.3(3) . . ?
C26B N2B C27B 107.2(3) . . ?
C26B N2B C25B 108.4(4) . . ?
C27B N2B C25B 112.1(4) . . ?
C26B N2B Ni1B 114.3(2) . . ?
C27B N2B Ni1B 106.1(3) . . ?
C25B N2B Ni1B 108.7(2) . . ?
C24B N3B C23B 110.1(3) . . ?
C24B N3B C22B 106.5(3) . . ?
C23B N3B C22B 107.4(3) . . ?
C24B N3B Ni1B 104.2(2) . . ?
C23B N3B Ni1B 115.6(3) . . ?
C22B N3B Ni1B 112.7(2) . . ?
C14B N4B C13B 108.3(4) . . ?
C14B N4B C15B 105.9(4) . . ?
C13B N4B C15B 106.3(3) . . ?
C14B N4B Ni2B 118.7(3) . . ?
C13B N4B Ni2B 104.2(3) . . ?
C15B N4B Ni2B 112.8(3) . . ?
C11B N5B C10B 108.0(3) . . ?
C11B N5B C12B 109.7(4) . . ?
C10B N5B C12B 110.4(4) . . ?
C11B N5B Ni2B 114.1(3) . . ?
C10B N5B Ni2B 106.0(3) . . ?
C12B N5B Ni2B 108.5(3) . . ?
C8B N6B C9B 109.8(4) . . ?
C8B N6B C7B 107.8(4) . . ?
C9B N6B C7B 105.5(4) . . ?
C8B N6B Ni2B 115.0(3) . . ?
C9B N6B Ni2B 106.6(3) . . ?
C7B N6B Ni2B 111.7(3) . . ?
C2B C1B C6B 119.7(4) . . ?
C2B C1B S1B 120.6(3) . . ?
C6B C1B S1B 119.6(3) . . ?
C3B C2B C1B 119.7(4) . . ?
C3B C2B C7B 120.7(4) . . ?
C1B C2B C7B 119.0(4) . . ?
C2B C3B C4B 122.7(5) . . ?
C5B C4B C3B 115.6(4) . . ?
C5B C4B C31B 123.2(5) . . ?
C3B C4B C31B 121.1(5) . . ?
C4B C5B C6B 123.7(5) . . ?
C5B C6B C1B 117.8(4) . . ?
C5B C6B C30B 122.0(4) . . ?
C1B C6B C30B 119.5(4) . . ?
C2B C7B N6B 116.4(4) . . ?
N6B C9B C10B 110.1(3) . . ?
N5B C10B C9B 111.7(4) . . ?
C13B C12B N5B 114.5(4) . . ?
N4B C13B C12B 110.8(4) . . ?
N4B C15B C16B 114.7(4) . . ?
C21B C16B C17B 119.7(4) . . ?
C21B C16B C15B 120.3(4) . . ?
C17B C16B C15B 119.6(4) . . ?
C16B C17B C18B 119.4(4) . . ?
C16B C17B S2B 121.2(3) . . ?
C18B C17B S2B 119.3(3) . . ?
C17B C18B C19B 118.4(4) . . ?
C17B C18B C22B 120.2(4) . . ?
C19B C18B C22B 120.9(4) . . ?
C20B C19B C18B 123.0(4) . . ?
C19B C20B C21B 116.1(4) . . ?
C19B C20B C35B 121.2(4) . . ?
C21B C20B C35B 122.7(4) . . ?
C16B C21B C20B 123.0(4) . . ?
N3B C22B C18B 115.6(3) . . ?
N3B C24B C25B 111.0(3) . . ?
N2B C25B C24B 113.5(4) . . ?
N2B C27B C28B 113.1(4) . . ?
N1B C28B C27B 109.7(4) . . ?
N1B C30B C6B 116.4(3) . . ?
C32B C31B C4B 111.5(5) . . ?
C32B C31B C34B 110.9(7) . . ?
C4B C31B C34B 107.4(4) . . ?
C32B C31B C33B 106.5(4) . . ?
C4B C31B C33B 110.8(5) . . ?
C34B C31B C33B 109.8(7) . . ?
C38C C35B C36C 111.7(7) . . ?
C38C C35B C20B 108.6(5) . . ?
C36C C35B C20B 111.7(5) . . ?
C38C C35B C37C 109.1(6) . . ?
C36C C35B C37C 107.9(6) . . ?
C20B C35B C37C 107.8(4) . . ?
C38C C35B C36B 141.3(12) . . ?
C36C C35B C36B 47.9(11) . . ?
C20B C35B C36B 109.8(12) . . ?
C37C C35B C36B 62.9(11) . . ?
C38C C35B C37B 59.2(10) . . ?
C36C C35B C37B 138.5(10) . . ?
C20B C35B C37B 109.3(10) . . ?
C37C C35B C37B 52.0(10) . . ?
C36B C35B C37B 111.0(10) . . ?
C38C C35B C38B 53.0(8) . . ?
C36C C35B C38B 62.8(9) . . ?
C20B C35B C38B 108.7(7) . . ?
C37C C35B C38B 143.1(7) . . ?
C36B C35B C38B 108.8(10) . . ?
C37B C35B C38B 109.2(10) . . ?
C43B N7B C40B 108.3(4) . . ?
O1B C39B O2B 127.1(4) . . ?
O1B C39B C40B 116.7(3) . . ?
O2B C39B C40B 116.2(3) . . ?
N7B C40B C41B 102.4(3) . . ?
N7B C40B C39B 114.2(3) . . ?
C41B C40B C39B 112.4(3) . . ?
C40B C41B C42B 101.8(4) . . ?
C43B C42B C41B 103.0(4) . . ?
N7B C43B C42B 106.2(4) . . ?
C401 B1 C201 111.3(3) . . ?
C401 B1 C101 111.1(3) . . ?
C201 B1 C101 106.2(3) . . ?
C401 B1 C301 108.3(3) . . ?
C201 B1 C301 109.1(3) . . ?
C101 B1 C301 110.8(3) . . ?
C106 C101 C102 115.6(4) . . ?
C106 C101 B1 121.9(4) . . ?
C102 C101 B1 122.0(4) . . ?
C103 C102 C101 123.3(4) . . ?
C102 C103 C104 119.5(4) . . ?
C103 C104 C105 119.6(4) . . ?
C104 C105 C106 119.0(4) . . ?
C101 C106 C105 123.1(4) . . ?
C202 C201 C206 114.8(4) . . ?
C202 C201 B1 122.8(4) . . ?
C206 C201 B1 122.4(4) . . ?
C201 C202 C203 122.9(4) . . ?
C204 C203 C202 120.8(5) . . ?
C205 C204 C203 117.7(4) . . ?
C204 C205 C206 122.1(5) . . ?
C205 C206 C201 121.5(4) . . ?
C302 C301 C306 114.3(4) . . ?
C302 C301 B1 123.3(4) . . ?
C306 C301 B1 122.4(4) . . ?
C303 C302 C301 123.5(4) . . ?
C304 C303 C302 120.3(4) . . ?
C303 C304 C305 118.6(4) . . ?
C304 C305 C306 120.3(4) . . ?
C305 C306 C301 122.9(4) . . ?
C402 C401 C406 112.9(4) . . ?
C402 C401 B1 124.2(4) . . ?
C406 C401 B1 122.8(4) . . ?
C403 C402 C401 124.3(4) . . ?
C404 C403 C402 120.2(5) . . ?
C403 C404 C405 118.5(4) . . ?
C406 C405 C404 119.0(5) . . ?
C405 C406 C401 125.0(5) . . ?
C801 B2 C501 106.9(3) . . ?
C801 B2 C601 110.1(4) . . ?
C501 B2 C601 110.6(3) . . ?
C801 B2 C701 109.6(4) . . ?
C501 B2 C701 112.5(4) . . ?
C601 B2 C701 107.3(3) . . ?
C506 C501 C502 114.7(5) . . ?
C506 C501 B2 124.6(4) . . ?
C502 C501 B2 120.1(4) . . ?
C503 C502 C501 123.1(5) . . ?
C504 C503 C502 120.2(5) . . ?
C503 C504 C505 118.3(5) . . ?
C504 C505 C506 121.0(5) . . ?
C505 C506 C501 122.6(5) . . ?
C602 C601 C606 114.7(4) . . ?
C602 C601 B2 122.1(4) . . ?
C606 C601 B2 123.1(4) . . ?
C601 C602 C603 122.8(4) . . ?
C604 C603 C602 120.8(4) . . ?
C605 C604 C603 118.5(4) . . ?
C604 C605 C606 120.7(4) . . ?
C605 C606 C601 122.4(5) . . ?
C702 C701 C706 116.4(5) . . ?
C702 C701 B2 123.2(5) . . ?
C706 C701 B2 120.4(5) . . ?
C701 C702 C703 120.5(8) . . ?
C704 C703 C702 126.8(10) . . ?
C703 C704 C705 116.5(8) . . ?
C704 C705 C706 120.1(9) . . ?
C701 C706 C705 119.7(8) . . ?
C802 C801 C806 113.9(4) . . ?
C802 C801 B2 122.4(4) . . ?
C806 C801 B2 123.7(4) . . ?
C801 C802 C803 122.8(5) . . ?
C804 C803 C802 121.3(5) . . ?
C803 C804 C805 118.5(5) . . ?
C806 C805 C804 118.9(5) . . ?
C805 C806 C801 124.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.114

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.476 0.350 0.253 547.6 219.3
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 982688'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5aClO4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Ni2LMe(mu-L-tyrosinato)]ClO4x2.25MeCN'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51.50 H80.75 Cl N9.25 Ni2 O7 S2'
_chemical_formula_weight         1158.49
_chemical_absolute_configuration L


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   14.0485(4)
_cell_length_b                   15.2778(4)
_cell_length_c                   16.2737(3)
_cell_angle_alpha                113.857(2)
_cell_angle_beta                 97.723(2)
_cell_angle_gamma                111.779(2)
_cell_volume                     2795.05(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    20804
_cell_measurement_theta_min      2.8712
_cell_measurement_theta_max      32.5923


_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1231
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8149
_exptl_absorpt_correction_T_max  0.9195
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48198
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         28.00
_reflns_number_total             26658
_reflns_number_gt                22501
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21 
(release 20-01-2012 CrysAlis171 .NET)' 
;
_computing_cell_refinement       
;'CrysAlisPro, Agilent Technologies, Version 1.171.35.21
 (release 20-01-2012 CrysAlis171 .NET)' 
;
_computing_data_reduction        
;'CrysAlisPro, Agilent Technologies, Version 1.171.35.21 
(release 20-01-2012 CrysAlis171 .NET)' 
;
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0491P)²+0.9956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.039(9)
_refine_ls_number_reflns         26658
_refine_ls_number_parameters     1329
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.029
_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
C1A C 0.1657(3) 0.3288(3) 0.4774(3) 0.0154(8) Uani 1 1 d . . .
C2A C 0.1134(3) 0.2159(3) 0.4420(3) 0.0174(8) Uani 1 1 d . . .
C3A C 0.1258(3) 0.1492(3) 0.3610(3) 0.0204(8) Uani 1 1 d . . .
H3A H 0.0879 0.0730 0.3362 0.024 Uiso 1 1 calc R . .
C4A C 0.1914(4) 0.1889(3) 0.3145(3) 0.0209(8) Uani 1 1 d . . .
C5A C 0.2517(3) 0.3010(4) 0.3577(3) 0.0215(8) Uani 1 1 d . . .
H5A H 0.3016 0.3303 0.3304 0.026 Uiso 1 1 calc R . .
C6A C 0.2428(3) 0.3708(3) 0.4373(3) 0.0172(8) Uani 1 1 d . . .
C7A C 0.3208(3) 0.4901(3) 0.4908(3) 0.0188(8) Uani 1 1 d . . .
H7A1 H 0.3420 0.5142 0.5599 0.023 Uiso 1 1 calc R . .
H7A2 H 0.3873 0.5013 0.4731 0.023 Uiso 1 1 calc R . .
C8A C 0.2713(4) 0.5393(4) 0.3776(3) 0.0305(11) Uani 1 1 d . . .
H8A1 H 0.2156 0.4645 0.3325 0.046 Uiso 1 1 calc R . .
H8A2 H 0.3416 0.5495 0.3689 0.046 Uiso 1 1 calc R . .
H8A3 H 0.2513 0.5893 0.3659 0.046 Uiso 1 1 calc R . .
C9A C 0.3627(4) 0.6728(4) 0.5425(3) 0.0261(10) Uani 1 1 d . . .
H9A1 H 0.3550 0.7219 0.5201 0.031 Uiso 1 1 calc R . .
H9A2 H 0.4358 0.6784 0.5462 0.031 Uiso 1 1 calc R . .
C10A C 0.3513(4) 0.7077(4) 0.6425(3) 0.0249(9) Uani 1 1 d . . .
H10A H 0.3696 0.6652 0.6684 0.030 Uiso 1 1 calc R . .
H10B H 0.4041 0.7852 0.6856 0.030 Uiso 1 1 calc R . .
C11A C 0.2310(4) 0.6928(4) 0.7309(3) 0.0324(11) Uani 1 1 d . . .
H11A H 0.2419 0.6341 0.7334 0.049 Uiso 1 1 calc R . .
H11B H 0.1586 0.6826 0.7336 0.049 Uiso 1 1 calc R . .
H11C H 0.2865 0.7625 0.7852 0.049 Uiso 1 1 calc R . .
C12A C 0.2229(4) 0.7806(3) 0.6376(3) 0.0249(9) Uani 1 1 d . . .
H12A H 0.2915 0.8494 0.6765 0.030 Uiso 1 1 calc R . .
H12B H 0.1669 0.7880 0.6667 0.030 Uiso 1 1 calc R . .
C13A C 0.1878(4) 0.7634(4) 0.5378(3) 0.0259(9) Uani 1 1 d . . .
H13A H 0.1691 0.8206 0.5398 0.031 Uiso 1 1 calc R . .
H13B H 0.2485 0.7689 0.5121 0.031 Uiso 1 1 calc R . .
C14A C 0.0765(4) 0.6301(4) 0.3742(3) 0.0278(10) Uani 1 1 d . . .
H14A H 0.0135 0.5587 0.3315 0.042 Uiso 1 1 calc R . .
H14B H 0.1417 0.6296 0.3593 0.042 Uiso 1 1 calc R . .
H14C H 0.0644 0.6853 0.3654 0.042 Uiso 1 1 calc R . .
C15A C -0.0050(3) 0.6619(3) 0.4945(3) 0.0185(8) Uani 1 1 d . . .
H15A H -0.0147 0.7143 0.4778 0.022 Uiso 1 1 calc R . .
H15B H 0.0099 0.6923 0.5640 0.022 Uiso 1 1 calc R . .
C16A C -0.1103(3) 0.5587(3) 0.4446(3) 0.0176(8) Uani 1 1 d . . .
C17A C -0.1321(3) 0.4881(3) 0.4816(3) 0.0163(8) Uani 1 1 d . . .
C18A C -0.2390(3) 0.4061(3) 0.4494(3) 0.0183(8) Uani 1 1 d . . .
C19A C -0.3173(3) 0.3893(3) 0.3739(3) 0.0198(8) Uani 1 1 d . . .
H19A H -0.3893 0.3325 0.3517 0.024 Uiso 1 1 calc R . .
C20A C -0.2940(3) 0.4525(3) 0.3302(3) 0.0200(8) Uani 1 1 d . . .
C21A C -0.1902(3) 0.5392(3) 0.3694(3) 0.0191(8) Uani 1 1 d . . .
H21A H -0.1730 0.5869 0.3440 0.023 Uiso 1 1 calc R . .
C22A C -0.2714(4) 0.3444(4) 0.5023(3) 0.0195(9) Uani 1 1 d . . .
H22A H -0.2388 0.3968 0.5716 0.023 Uiso 1 1 calc R . .
H22B H -0.3515 0.3115 0.4862 0.023 Uiso 1 1 calc R . .
C23A C -0.3056(4) 0.1734(4) 0.3834(3) 0.0277(10) Uani 1 1 d . . .
H23A H -0.2852 0.2020 0.3407 0.042 Uiso 1 1 calc R . .
H23B H -0.3827 0.1514 0.3752 0.042 Uiso 1 1 calc R . .
H23C H -0.2930 0.1105 0.3679 0.042 Uiso 1 1 calc R . .
C24A C -0.2671(4) 0.2176(4) 0.5488(3) 0.0252(10) Uani 1 1 d . . .
H24A H -0.2706 0.1453 0.5249 0.030 Uiso 1 1 calc R . .
H24B H -0.3399 0.2092 0.5509 0.030 Uiso 1 1 calc R . .
C25A C -0.1865(4) 0.2918(4) 0.6470(3) 0.0256(10) Uani 1 1 d . . .
H25A H -0.2045 0.2571 0.6866 0.031 Uiso 1 1 calc R . .
H25B H -0.1929 0.3593 0.6751 0.031 Uiso 1 1 calc R . .
C26A C 0.0028(4) 0.4270(4) 0.7388(3) 0.0318(10) Uani 1 1 d . . .
H26A H 0.0785 0.4472 0.7415 0.048 Uiso 1 1 calc R . .
H26B H -0.0066 0.4211 0.7952 0.048 Uiso 1 1 calc R . .
H26C H -0.0151 0.4826 0.7372 0.048 Uiso 1 1 calc R . .
C27A C -0.0408(4) 0.2390(4) 0.6576(3) 0.0261(9) Uani 1 1 d . . .
H27A H -0.0676 0.2219 0.7053 0.031 Uiso 1 1 calc R . .
H27B H 0.0395 0.2712 0.6806 0.031 Uiso 1 1 calc R . .
C28A C -0.0867(4) 0.1350(4) 0.5636(3) 0.0282(10) Uani 1 1 d . . .
H28A H -0.0576 0.0874 0.5704 0.034 Uiso 1 1 calc R . .
H28B H -0.1668 0.0963 0.5450 0.034 Uiso 1 1 calc R . .
C29A C -0.1287(4) 0.0641(3) 0.3926(3) 0.0257(9) Uani 1 1 d . . .
H29A H -0.2039 0.0515 0.3834 0.039 Uiso 1 1 calc R . .
H29B H -0.1242 -0.0001 0.3879 0.039 Uiso 1 1 calc R . .
H29C H -0.1051 0.0785 0.3433 0.039 Uiso 1 1 calc R . .
C30A C 0.0565(3) 0.1748(3) 0.4999(3) 0.0194(9) Uani 1 1 d . . .
H30A H 0.0546 0.1043 0.4843 0.023 Uiso 1 1 calc R . .
H30B H 0.1011 0.2258 0.5680 0.023 Uiso 1 1 calc R . .
C31A C 0.1993(4) 0.1159(4) 0.2201(3) 0.0265(9) Uani 1 1 d . . .
C32A C 0.1470(5) 0.1315(5) 0.1418(3) 0.0494(13) Uani 1 1 d . . .
H32A H 0.1503 0.0848 0.0808 0.074 Uiso 1 1 calc R . .
H32B H 0.1863 0.2074 0.1578 0.074 Uiso 1 1 calc R . .
H32C H 0.0708 0.1123 0.1368 0.074 Uiso 1 1 calc R . .
C33A C 0.1415(4) -0.0034(4) 0.1918(3) 0.0323(10) Uani 1 1 d . . .
H33A H 0.1485 -0.0467 0.1315 0.048 Uiso 1 1 calc R . .
H33B H 0.0643 -0.0262 0.1840 0.048 Uiso 1 1 calc R . .
H33C H 0.1744 -0.0141 0.2416 0.048 Uiso 1 1 calc R . .
C34A C 0.3190(5) 0.1474(5) 0.2294(4) 0.0532(14) Uani 1 1 d . . .
H34A H 0.3233 0.1000 0.1693 0.080 Uiso 1 1 calc R . .
H34B H 0.3528 0.1396 0.2810 0.080 Uiso 1 1 calc R . .
H34C H 0.3574 0.2229 0.2438 0.080 Uiso 1 1 calc R . .
C35A C -0.3832(3) 0.4273(3) 0.2464(3) 0.0231(8) Uani 1 1 d . . .
C36A C -0.4407(4) 0.3062(4) 0.1731(3) 0.0325(10) Uani 1 1 d . . .
H36A H -0.4979 0.2914 0.1202 0.049 Uiso 1 1 calc R . .
H36B H -0.4732 0.2643 0.2035 0.049 Uiso 1 1 calc R . .
H36C H -0.3879 0.2854 0.1488 0.049 Uiso 1 1 calc R . .
C37A C -0.3381(4) 0.4903(5) 0.1959(4) 0.0469(13) Uani 1 1 d . . .
H37A H -0.3974 0.4710 0.1422 0.070 Uiso 1 1 calc R . .
H37B H -0.2836 0.4722 0.1724 0.070 Uiso 1 1 calc R . .
H37C H -0.3043 0.5682 0.2409 0.070 Uiso 1 1 calc R . .
C38A C -0.4663(4) 0.4585(5) 0.2838(4) 0.0407(12) Uani 1 1 d . . .
H38A H -0.5249 0.4410 0.2304 0.061 Uiso 1 1 calc R . .
H38B H -0.4306 0.5365 0.3291 0.061 Uiso 1 1 calc R . .
H38C H -0.4967 0.4182 0.3159 0.061 Uiso 1 1 calc R . .
C39A C -0.0305(3) 0.3239(3) 0.3414(3) 0.0172(8) Uani 1 1 d . . .
C40A C -0.0634(3) 0.2575(3) 0.2325(2) 0.0216(7) Uani 1 1 d . . .
H40A H 0.0052 0.2757 0.2166 0.026 Uiso 1 1 calc R . .
C41A C -0.1289(3) 0.2966(3) 0.1875(2) 0.0312(7) Uani 1 1 d . . .
H41A H -0.2004 0.2731 0.1968 0.037 Uiso 1 1 calc R . .
H41B H -0.0907 0.3768 0.2219 0.037 Uiso 1 1 calc R . .
C42A C -0.1478(3) 0.2570(3) 0.0822(2) 0.0251(7) Uani 1 1 d . . .
C43A C -0.2510(3) 0.2104(3) 0.0173(2) 0.0248(6) Uani 1 1 d . . .
H43A H -0.3118 0.1988 0.0389 0.030 Uiso 1 1 calc R . .
C44A C -0.2676(3) 0.1804(3) -0.0787(3) 0.0275(8) Uani 1 1 d . . .
H44A H -0.3388 0.1481 -0.1220 0.033 Uiso 1 1 calc R . .
C45A C -0.1778(4) 0.1985(4) -0.1101(3) 0.0311(10) Uani 1 1 d . . .
C46A C -0.0765(3) 0.2441(3) -0.0465(3) 0.0363(9) Uani 1 1 d . . .
H46A H -0.0158 0.2560 -0.0682 0.044 Uiso 1 1 calc R . .
C47A C -0.0601(3) 0.2734(3) 0.0479(3) 0.0306(8) Uani 1 1 d . . .
H47A H 0.0114 0.3049 0.0904 0.037 Uiso 1 1 calc R . .
N1A N 0.2794(3) 0.5610(3) 0.4745(2) 0.0198(7) Uani 1 1 d . . .
N2A N 0.2399(3) 0.6917(3) 0.6409(2) 0.0191(7) Uani 1 1 d . . .
N3A N 0.0916(3) 0.6550(3) 0.4742(2) 0.0177(7) Uani 1 1 d . . .
N4A N -0.2394(3) 0.2577(3) 0.4827(2) 0.0195(7) Uani 1 1 d . . .
N5A N -0.0712(3) 0.3202(3) 0.6507(2) 0.0196(7) Uani 1 1 d . . .
N6A N -0.0567(3) 0.1594(3) 0.4886(2) 0.0182(7) Uani 1 1 d . . .
N7A N -0.1188(4) 0.1417(3) 0.1932(3) 0.0498(11) Uani 1 1 d . . .
H7AA H -0.1712 0.1252 0.2189 0.060 Uiso 1 1 d R . .
H7AB H -0.0713 0.1190 0.2069 0.060 Uiso 1 1 d R . .
O1A O 0.0410(2) 0.4218(2) 0.37937(18) 0.0177(6) Uani 1 1 d . . .
O2A O -0.0782(2) 0.2755(2) 0.38201(19) 0.0185(6) Uani 1 1 d . . .
O3A O -0.1873(3) 0.1726(3) -0.2026(2) 0.0385(8) Uani 1 1 d . . .
H3OA H -0.2533 0.1429 -0.2350 0.058 Uiso 1 1 d R . .
S1A S 0.14103(8) 0.41667(8) 0.57153(6) 0.01597(19) Uani 1 1 d . . .
S2A S -0.02967(8) 0.50494(8) 0.57015(6) 0.01596(19) Uani 1 1 d . . .
Ni1A Ni 0.12667(3) 0.54214(3) 0.51431(3) 0.01410(10) Uani 1 1 d . . .
Ni2A Ni -0.05947(3) 0.31879(3) 0.52037(3) 0.01435(10) Uani 1 1 d . . .
C1B C 0.8122(3) 0.5448(3) 0.8354(3) 0.0158(8) Uani 1 1 d . . .
C2B C 0.9187(3) 0.6289(3) 0.8698(3) 0.0158(8) Uani 1 1 d . . .
C3B C 0.9951(3) 0.6486(3) 0.9470(3) 0.0198(8) Uani 1 1 d . . .
H3B H 1.0665 0.7068 0.9705 0.024 Uiso 1 1 calc R . .
C4B C 0.9704(4) 0.5854(4) 0.9915(3) 0.0203(8) Uani 1 1 d . . .
C5B C 0.8675(3) 0.4946(4) 0.9499(3) 0.0211(9) Uani 1 1 d . . .
H5B H 0.8507 0.4468 0.9753 0.025 Uiso 1 1 calc R . .
C6B C 0.7889(3) 0.4731(3) 0.8715(3) 0.0173(8) Uani 1 1 d . . .
C7B C 0.6860(3) 0.3678(3) 0.8184(3) 0.0192(9) Uani 1 1 d . . .
H7B1 H 0.6964 0.3152 0.8343 0.023 Uiso 1 1 calc R . .
H7B2 H 0.6729 0.3396 0.7492 0.023 Uiso 1 1 calc R . .
C8B C 0.6005(4) 0.3940(4) 0.9374(3) 0.0254(9) Uani 1 1 d . . .
H8B1 H 0.5370 0.3976 0.9539 0.038 Uiso 1 1 calc R . .
H8B2 H 0.6660 0.4630 0.9809 0.038 Uiso 1 1 calc R . .
H8B3 H 0.6083 0.3353 0.9429 0.038 Uiso 1 1 calc R . .
C9B C 0.4939(3) 0.2648(3) 0.7705(3) 0.0240(9) Uani 1 1 d . . .
H9B1 H 0.4314 0.2540 0.7941 0.029 Uiso 1 1 calc R . .
H9B2 H 0.5152 0.2086 0.7664 0.029 Uiso 1 1 calc R . .
C10B C 0.4601(4) 0.2519(4) 0.6726(3) 0.0246(9) Uani 1 1 d . . .
H10C H 0.5182 0.2498 0.6446 0.029 Uiso 1 1 calc R . .
H10D H 0.3934 0.1819 0.6311 0.029 Uiso 1 1 calc R . .
C11B C 0.4466(4) 0.3414(4) 0.5838(3) 0.0320(11) Uani 1 1 d . . .
H11D H 0.5195 0.3543 0.5810 0.048 Uiso 1 1 calc R . .
H11E H 0.4329 0.3990 0.5815 0.048 Uiso 1 1 calc R . .
H11F H 0.3923 0.2712 0.5293 0.048 Uiso 1 1 calc R . .
C12B C 0.3284(4) 0.3215(4) 0.6777(3) 0.0276(10) Uani 1 1 d . . .
H12C H 0.3039 0.3598 0.6503 0.033 Uiso 1 1 calc R . .
H12D H 0.2780 0.2429 0.6371 0.033 Uiso 1 1 calc R . .
C13B C 0.3205(4) 0.3564(4) 0.7740(3) 0.0282(10) Uani 1 1 d . . .
H13C H 0.3330 0.3102 0.7982 0.034 Uiso 1 1 calc R . .
H13D H 0.2464 0.3475 0.7712 0.034 Uiso 1 1 calc R . .
C14B C 0.4128(4) 0.4968(4) 0.9415(3) 0.0284(10) Uani 1 1 d . . .
H14D H 0.4416 0.4534 0.9561 0.043 Uiso 1 1 calc R . .
H14E H 0.3412 0.4791 0.9492 0.043 Uiso 1 1 calc R . .
H14F H 0.4625 0.5740 0.9851 0.043 Uiso 1 1 calc R . .
C15B C 0.3592(3) 0.5402(3) 0.8232(3) 0.0192(9) Uani 1 1 d . . .
H15C H 0.2930 0.5287 0.8415 0.023 Uiso 1 1 calc R . .
H15D H 0.3370 0.5146 0.7539 0.023 Uiso 1 1 calc R . .
C16B C 0.4356(3) 0.6596(3) 0.8749(3) 0.0169(8) Uani 1 1 d . . .
C17B C 0.5117(3) 0.7020(3) 0.8379(3) 0.0159(8) Uani 1 1 d . . .
C18B C 0.5639(3) 0.8128(4) 0.8724(3) 0.0179(8) Uani 1 1 d . . .
C19B C 0.5486(4) 0.8823(4) 0.9524(3) 0.0221(9) Uani 1 1 d . . .
H19B H 0.5861 0.9583 0.9764 0.027 Uiso 1 1 calc R . .
C20B C 0.4804(4) 0.8426(4) 0.9970(3) 0.0236(9) Uani 1 1 d . . .
C21B C 0.4206(3) 0.7296(3) 0.9546(3) 0.0206(8) Uani 1 1 d . . .
H21B H 0.3687 0.6995 0.9801 0.025 Uiso 1 1 calc R . .
C22B C 0.6252(3) 0.8591(3) 0.8184(3) 0.0179(8) Uani 1 1 d . . .
H22C H 0.5836 0.8111 0.7494 0.021 Uiso 1 1 calc R . .
H22D H 0.6287 0.9307 0.8363 0.021 Uiso 1 1 calc R . .
C23B C 0.8016(4) 0.9626(4) 0.9324(3) 0.0322(10) Uani 1 1 d . . .
H23D H 0.8770 0.9752 0.9475 0.048 Uiso 1 1 calc R . .
H23E H 0.7701 0.9443 0.9771 0.048 Uiso 1 1 calc R . .
H23F H 0.8000 1.0284 0.9380 0.048 Uiso 1 1 calc R . .
C24B C 0.7763(4) 0.9032(4) 0.7642(3) 0.0278(10) Uani 1 1 d . . .
H24C H 0.8568 0.9395 0.7860 0.033 Uiso 1 1 calc R . .
H24D H 0.7523 0.9552 0.7605 0.033 Uiso 1 1 calc R . .
C25B C 0.7324(4) 0.8053(4) 0.6668(3) 0.0295(10) Uani 1 1 d . . .
H25C H 0.6531 0.7778 0.6402 0.035 Uiso 1 1 calc R . .
H25D H 0.7667 0.8273 0.6243 0.035 Uiso 1 1 calc R . .
C26B C 0.6748(4) 0.6159(4) 0.5795(3) 0.0388(12) Uani 1 1 d . . .
H26D H 0.6002 0.6016 0.5774 0.058 Uiso 1 1 calc R . .
H26E H 0.6858 0.5559 0.5786 0.058 Uiso 1 1 calc R . .
H26F H 0.6869 0.6229 0.5241 0.058 Uiso 1 1 calc R . .
C27B C 0.8614(4) 0.7338(4) 0.6645(3) 0.0246(9) Uani 1 1 d . . .
H27C H 0.8788 0.7631 0.6211 0.030 Uiso 1 1 calc R . .
H27D H 0.8615 0.6630 0.6381 0.030 Uiso 1 1 calc R . .
C28B C 0.9496(4) 0.8112(4) 0.7623(3) 0.0281(10) Uani 1 1 d . . .
H28C H 1.0201 0.8142 0.7574 0.034 Uiso 1 1 calc R . .
H28D H 0.9574 0.8850 0.7854 0.034 Uiso 1 1 calc R . .
C29B C 0.9883(4) 0.8630(4) 0.9300(3) 0.0306(11) Uani 1 1 d . . .
H29D H 0.9696 0.8385 0.9755 0.046 Uiso 1 1 calc R . .
H29E H 0.9751 0.9250 0.9422 0.046 Uiso 1 1 calc R . .
H29F H 1.0653 0.8847 0.9375 0.046 Uiso 1 1 calc R . .
C30B C 0.9511(3) 0.6855(3) 0.8141(3) 0.0185(8) Uani 1 1 d . . .
H30C H 0.9175 0.6310 0.7453 0.022 Uiso 1 1 calc R . .
H30D H 1.0310 0.7170 0.8296 0.022 Uiso 1 1 calc R . .
C31B C 1.0575(4) 0.6111(4) 1.0783(3) 0.0288(10) Uani 1 1 d . . .
C32B C 1.1143(4) 0.7325(4) 1.1496(3) 0.0344(10) Uani 1 1 d . . .
H32D H 1.1474 0.7730 1.1185 0.052 Uiso 1 1 calc R . .
H32E H 1.1710 0.7486 1.2037 0.052 Uiso 1 1 calc R . .
H32F H 1.0610 0.7537 1.1725 0.052 Uiso 1 1 calc R . .
C33B C 1.1412(4) 0.5775(5) 1.0434(4) 0.0432(13) Uani 1 1 d . . .
H33D H 1.1740 0.6170 1.0113 0.065 Uiso 1 1 calc R . .
H33E H 1.1050 0.4994 0.9985 0.065 Uiso 1 1 calc R . .
H33F H 1.1981 0.5948 1.0980 0.065 Uiso 1 1 calc R . .
C34B C 1.0068(5) 0.5505(5) 1.1288(3) 0.0472(13) Uani 1 1 d . . .
H34D H 0.9713 0.4722 1.0846 0.071 Uiso 1 1 calc R . .
H34E H 0.9527 0.5713 1.1503 0.071 Uiso 1 1 calc R . .
H34F H 1.0637 0.5689 1.1840 0.071 Uiso 1 1 calc R . .
C35B C 0.4668(5) 0.9142(4) 1.0876(3) 0.0374(12) Uani 1 1 d . . .
C36B C 0.3488(6) 0.8834(5) 1.0728(6) 0.081(2) Uani 1 1 d . . .
H36D H 0.3412 0.9295 1.1316 0.121 Uiso 1 1 calc R . .
H36E H 0.3087 0.8074 1.0562 0.121 Uiso 1 1 calc R . .
H36F H 0.3194 0.8933 1.0210 0.121 Uiso 1 1 calc R . .
C37B C 0.5295(5) 1.0350(4) 1.1181(4) 0.0380(12) Uani 1 1 d . . .
H37D H 0.6071 1.0564 1.1301 0.057 Uiso 1 1 calc R . .
H37E H 0.5192 1.0783 1.1765 0.057 Uiso 1 1 calc R . .
H37F H 0.5023 1.0473 1.0673 0.057 Uiso 1 1 calc R . .
C38B C 0.5122(7) 0.8985(5) 1.1686(4) 0.079(2) Uani 1 1 d . . .
H38D H 0.5890 0.9174 1.1778 0.119 Uiso 1 1 calc R . .
H38E H 0.4711 0.8226 1.1523 0.119 Uiso 1 1 calc R . .
H38F H 0.5055 0.9453 1.2276 0.119 Uiso 1 1 calc R . .
C39B C 0.7196(3) 0.7013(3) 0.9733(3) 0.0154(7) Uani 1 1 d . . .
C40B C 0.7721(3) 0.7613(3) 1.0821(3) 0.0274(8) Uani 1 1 d . . .
H40B H 0.8328 0.7438 1.0934 0.033 Uiso 1 1 calc R . .
C41B C 0.7004(3) 0.7198(3) 1.1301(2) 0.0436(9) Uani 1 1 d . . .
H41C H 0.6675 0.6397 1.0962 0.052 Uiso 1 1 calc R . .
H41D H 0.6405 0.7387 1.1244 0.052 Uiso 1 1 calc R . .
C42B C 0.7567(4) 0.7630(3) 1.2367(3) 0.0389(10) Uani 1 1 d . . .
C43B C 0.6927(3) 0.7685(3) 1.2936(3) 0.0435(9) Uani 1 1 d . . .
H43B H 0.6189 0.7499 1.2672 0.052 Uiso 1 1 calc R . .
C44B C 0.7343(3) 0.8006(4) 1.3886(3) 0.0379(9) Uani 1 1 d . . .
H44B H 0.6885 0.8030 1.4266 0.046 Uiso 1 1 calc R . .
C46B C 0.9078(4) 0.8246(3) 1.3733(3) 0.0327(9) Uani 1 1 d . . .
H46B H 0.9820 0.8442 1.3996 0.039 Uiso 1 1 calc R . .
C45B C 0.8422(4) 0.8296(4) 1.4294(3) 0.0317(10) Uani 1 1 d . . .
C47B C 0.8624(4) 0.7898(3) 1.2769(3) 0.0416(10) Uani 1 1 d . . .
H47B H 0.9067 0.7846 1.2377 0.050 Uiso 1 1 calc R . .
N1B N 0.5857(3) 0.3730(3) 0.8382(2) 0.0184(7) Uani 1 1 d . . .
N2B N 0.4390(3) 0.3414(3) 0.6740(2) 0.0191(7) Uani 1 1 d . . .
N3B N 0.4024(3) 0.4723(3) 0.8406(2) 0.0186(7) Uani 1 1 d . . .
N4B N 0.7382(3) 0.8729(3) 0.8348(2) 0.0185(7) Uani 1 1 d . . .
N5B N 0.7518(3) 0.7169(3) 0.6672(2) 0.0197(7) Uani 1 1 d . . .
N6B N 0.9202(3) 0.7734(3) 0.8313(2) 0.0194(7) Uani 1 1 d . . .
N7B N 0.8240(5) 0.8773(4) 1.1240(3) 0.0715(17) Uani 1 1 d . . .
H7BC H 0.7722 0.8981 1.1316 0.086 Uiso 1 1 d R . .
H7BD H 0.8572 0.9009 1.0880 0.086 Uiso 1 1 d R . .
O1B O 0.6425(2) 0.6076(2) 0.93613(19) 0.0195(6) Uani 1 1 d . . .
O2B O 0.7609(2) 0.7515(2) 0.93191(19) 0.0193(6) Uani 1 1 d . . .
O3B O 0.8779(3) 0.8640(3) 1.5244(2) 0.0447(9) Uani 1 1 d . . .
H3OB H 0.9462 0.8955 1.5452 0.067 Uiso 1 1 d R . .
S1B S 0.71077(8) 0.52625(8) 0.74390(6) 0.01602(19) Uani 1 1 d . . .
S2B S 0.54033(8) 0.61564(8) 0.74543(6) 0.01599(19) Uani 1 1 d . . .
Ni1B Ni 0.55362(3) 0.48940(3) 0.80049(3) 0.01420(10) Uani 1 1 d . . .
Ni2B Ni 0.74044(3) 0.71417(3) 0.79587(3) 0.01434(10) Uani 1 1 d . . .
C48 C 0.5358(5) 0.9066(5) 0.4001(5) 0.0616(16) Uani 1 1 d . . .
H48A H 0.5344 0.9760 0.4235 0.092 Uiso 1 1 calc R . .
H48B H 0.5749 0.8994 0.3542 0.092 Uiso 1 1 calc R . .
H48C H 0.5729 0.9038 0.4538 0.092 Uiso 1 1 calc R . .
C49 C 0.4233(6) 0.8169(6) 0.3532(4) 0.0577(16) Uani 1 1 d . . .
C50 C 0.4190(6) 0.0749(6) 0.8858(5) 0.0651(18) Uani 1 1 d . . .
H50A H 0.4796 0.0668 0.9133 0.098 Uiso 1 1 calc R . .
H50B H 0.4392 0.1521 0.9138 0.098 Uiso 1 1 calc R . .
H50C H 0.4023 0.0427 0.8167 0.098 Uiso 1 1 calc R . .
C51 C 0.3249(6) 0.0210(6) 0.9061(5) 0.0584(16) Uani 1 1 d . . .
C52 C 0.1417(5) 0.1548(5) 0.9252(4) 0.0584(15) Uani 1 1 d . . .
H52A H 0.1114 0.1831 0.9745 0.088 Uiso 1 1 calc R . .
H52B H 0.1293 0.0822 0.9120 0.088 Uiso 1 1 calc R . .
H52C H 0.1062 0.1509 0.8668 0.088 Uiso 1 1 calc R . .
C53 C 0.2565(6) 0.2255(6) 0.9578(5) 0.0580(16) Uani 1 1 d . . .
C54 C 0.2568(5) 0.9650(6) 0.4328(5) 0.0679(19) Uani 1 1 d . . .
H54A H 0.2819 0.9507 0.4828 0.102 Uiso 1 1 calc R . .
H54B H 0.2072 0.8961 0.3747 0.102 Uiso 1 1 calc R . .
H54C H 0.2185 1.0076 0.4542 0.102 Uiso 1 1 calc R . .
C55 C 0.3475(6) 1.0238(6) 0.4135(5) 0.0557(15) Uani 1 1 d . . .
C56 C 0.3943(11) 0.5637(12) 0.1724(9) 0.053(3) Uani 0.50 1 d P . .
H56A H 0.4545 0.5630 0.2099 0.079 Uiso 0.50 1 calc PR . .
H56B H 0.3913 0.6310 0.2092 0.079 Uiso 0.50 1 calc PR . .
H56C H 0.4058 0.5590 0.1130 0.079 Uiso 0.50 1 calc PR . .
C57 C 0.2940(11) 0.4730(12) 0.1506(7) 0.047(3) Uani 0.50 1 d P . .
N8 N 0.3387(6) 0.7533(5) 0.3187(5) 0.083(2) Uani 1 1 d . . .
N9 N 0.2503(6) -0.0260(7) 0.9211(6) 0.104(2) Uani 1 1 d . . .
N10 N 0.3473(5) 0.2839(5) 0.9849(5) 0.0743(17) Uani 1 1 d . . .
N11 N 0.4184(5) 1.0712(6) 0.3982(5) 0.0839(18) Uani 1 1 d . . .
N12 N 0.2172(7) 0.4001(8) 0.1338(7) 0.078(3) Uani 0.50 1 d P . .
Cl1A Cl -0.46660(10) -0.01659(10) -0.36039(9) 0.0374(3) Uani 1 1 d . . .
O4A O -0.3862(3) 0.0903(3) -0.3346(2) 0.0481(8) Uani 1 1 d . . .
O5A O -0.4269(4) -0.0925(4) -0.3912(4) 0.0799(15) Uani 1 1 d . . .
O6A O -0.5637(3) -0.0510(3) -0.4311(2) 0.0553(8) Uani 1 1 d . . .
O7A O -0.4914(3) -0.0097(3) -0.2738(2) 0.0635(9) Uani 1 1 d . . .
Cl1B Cl 1.15045(12) 1.03586(11) 1.66977(9) 0.0441(3) Uani 1 1 d . . .
O4B O 1.1073(4) 0.9853(4) 1.5719(3) 0.0877(13) Uani 1 1 d . . .
O5B O 1.0955(4) 0.9575(4) 1.6942(4) 0.1026(18) Uani 1 1 d . . .
O6B O 1.2600(3) 1.0652(4) 1.6974(4) 0.1084(18) Uani 1 1 d . . .
O7B O 1.1284(4) 1.1258(3) 1.7104(3) 0.0712(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.409(6) . ?
C1A C6A 1.423(6) . ?
C1A S1A 1.759(4) . ?
C2A C3A 1.382(5) . ?
C2A C30A 1.494(5) . ?
C3A C4A 1.391(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.391(6) . ?
C4A C31A 1.538(5) . ?
C5A C6A 1.362(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.502(6) . ?
C7A N1A 1.496(5) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A N1A 1.454(5) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A N1A 1.467(6) . ?
C9A C10A 1.545(6) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A N2A 1.487(5) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A N2A 1.479(5) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A N2A 1.485(5) . ?
C12A C13A 1.514(6) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A N3A 1.489(6) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A N3A 1.479(5) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A N3A 1.470(5) . ?
C15A C16A 1.498(6) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C21A 1.389(6) . ?
C16A C17A 1.397(5) . ?
C17A C18A 1.400(6) . ?
C17A S2A 1.756(4) . ?
C18A C19A 1.399(6) . ?
C18A C22A 1.510(6) . ?
C19A C20A 1.389(6) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.386(6) . ?
C20A C35A 1.528(6) . ?
C21A H21A 0.9500 . ?
C22A N4A 1.484(5) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A N4A 1.469(6) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A N4A 1.467(5) . ?
C24A C25A 1.488(7) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A N5A 1.499(5) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A N5A 1.499(6) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A N5A 1.492(5) . ?
C27A C28A 1.514(7) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A N6A 1.481(5) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A N6A 1.492(6) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A N6A 1.493(5) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C33A 1.522(7) . ?
C31A C32A 1.531(7) . ?
C31A C34A 1.535(7) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A C37A 1.526(6) . ?
C35A C38A 1.527(6) . ?
C35A C36A 1.531(6) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A O2A 1.257(5) . ?
C39A O1A 1.264(5) . ?
C39A C40A 1.537(5) . ?
C40A N7A 1.441(6) . ?
C40A C41A 1.522(4) . ?
C40A H40A 1.0000 . ?
C41A C42A 1.513(4) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A C43A 1.392(4) . ?
C42A C47A 1.401(5) . ?
C43A C44A 1.396(5) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.399(6) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.366(6) . ?
C45A O3A 1.366(5) . ?
C46A C47A 1.374(5) . ?
C46A H46A 0.9500 . ?
C47A H47A 0.9500 . ?
N1A Ni1A 2.274(3) . ?
N2A Ni1A 2.147(3) . ?
N3A Ni1A 2.256(3) . ?
N4A Ni2A 2.238(4) . ?
N5A Ni2A 2.141(3) . ?
N6A Ni2A 2.292(3) . ?
N7A H7AA 0.9000 . ?
N7A H7AB 0.9000 . ?
O1A Ni1A 2.008(3) . ?
O2A Ni2A 2.021(3) . ?
O3A H3OA 0.8400 . ?
S1A Ni2A 2.4698(11) . ?
S1A Ni1A 2.5026(11) . ?
S2A Ni1A 2.4496(10) . ?
S2A Ni2A 2.4661(11) . ?
C1B C6B 1.400(5) . ?
C1B C2B 1.403(6) . ?
C1B S1B 1.765(4) . ?
C2B C3B 1.383(5) . ?
C2B C30B 1.493(5) . ?
C3B C4B 1.401(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.401(6) . ?
C4B C31B 1.542(6) . ?
C5B C6B 1.404(6) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.496(6) . ?
C7B N1B 1.509(5) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B N1B 1.480(5) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B N1B 1.474(5) . ?
C9B C10B 1.508(6) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B N2B 1.494(5) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B N2B 1.488(5) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.472(6) . ?
C12B N2B 1.483(5) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B N3B 1.495(6) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B N3B 1.501(5) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B N3B 1.478(5) . ?
C15B C16B 1.500(6) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.378(6) . ?
C16B C21B 1.411(5) . ?
C17B C18B 1.385(6) . ?
C17B S2B 1.765(4) . ?
C18B C19B 1.413(5) . ?
C18B C22B 1.508(5) . ?
C19B C20B 1.388(6) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.403(6) . ?
C20B C35B 1.528(6) . ?
C21B H21B 0.9500 . ?
C22B N4B 1.492(5) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B N4B 1.465(6) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B N4B 1.494(5) . ?
C24B C25B 1.506(7) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B N5B 1.475(6) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B N5B 1.467(6) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B N5B 1.474(5) . ?
C27B C28B 1.525(7) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B N6B 1.496(5) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B N6B 1.486(5) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B N6B 1.494(5) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C34B 1.525(7) . ?
C31B C32B 1.528(7) . ?
C31B C33B 1.536(7) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B C36B 1.499(8) . ?
C35B C38B 1.533(8) . ?
C35B C37B 1.537(7) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B O1B 1.249(5) . ?
C39B O2B 1.253(5) . ?
C39B C40B 1.535(5) . ?
C40B N7B 1.438(6) . ?
C40B C41B 1.471(5) . ?
C40B H40B 1.0000 . ?
C41B C42B 1.546(5) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B C47B 1.367(7) . ?
C42B C43B 1.376(5) . ?
C43B C44B 1.380(5) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.389(7) . ?
C44B H44B 0.9500 . ?
C46B C45B 1.383(6) . ?
C46B C47B 1.399(6) . ?
C46B H46B 0.9500 . ?
C45B O3B 1.362(6) . ?
C47B H47B 0.9500 . ?
N1B Ni1B 2.269(3) . ?
N2B Ni1B 2.141(3) . ?
N3B Ni1B 2.260(3) . ?
N4B Ni2B 2.259(3) . ?
N5B Ni2B 2.137(3) . ?
N6B Ni2B 2.240(4) . ?
N7B H7BC 0.9000 . ?
N7B H7BD 0.8999 . ?
O1B Ni1B 2.014(3) . ?
O2B Ni2B 1.999(3) . ?
O3B H3OB 0.8400 . ?
S1B Ni1B 2.4663(10) . ?
S1B Ni2B 2.4870(11) . ?
S2B Ni2B 2.4663(11) . ?
S2B Ni1B 2.4856(11) . ?
C48 C49 1.477(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N8 1.093(9) . ?
C50 C51 1.437(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N9 1.151(8) . ?
C52 C53 1.436(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N10 1.142(8) . ?
C54 C55 1.420(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 N11 1.121(8) . ?
C56 C57 1.432(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N12 1.123(16) . ?
Cl1A O5A 1.412(4) . ?
Cl1A O6A 1.420(3) . ?
Cl1A O4A 1.438(3) . ?
Cl1A O7A 1.469(3) . ?
Cl1B O4B 1.378(4) . ?
Cl1B O6B 1.382(4) . ?
Cl1B O5B 1.403(4) . ?
Cl1B O7B 1.435(4) . ?

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
C2A C1A C6A 118.1(3) . . ?
C2A C1A S1A 121.5(3) . . ?
C6A C1A S1A 120.4(3) . . ?
C3A C2A C1A 119.2(4) . . ?
C3A C2A C30A 122.5(4) . . ?
C1A C2A C30A 117.9(3) . . ?
C2A C3A C4A 122.7(4) . . ?
C2A C3A H3A 118.6 . . ?
C4A C3A H3A 118.6 . . ?
C5A C4A C3A 116.4(4) . . ?
C5A C4A C31A 120.0(4) . . ?
C3A C4A C31A 123.5(4) . . ?
C6A C5A C4A 123.3(4) . . ?
C6A C5A H5A 118.3 . . ?
C4A C5A H5A 118.3 . . ?
C5A C6A C1A 119.3(4) . . ?
C5A C6A C7A 121.9(4) . . ?
C1A C6A C7A 118.5(3) . . ?
N1A C7A C6A 115.8(3) . . ?
N1A C7A H7A1 108.3 . . ?
C6A C7A H7A1 108.3 . . ?
N1A C7A H7A2 108.3 . . ?
C6A C7A H7A2 108.3 . . ?
H7A1 C7A H7A2 107.4 . . ?
N1A C8A H8A1 109.5 . . ?
N1A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
N1A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N1A C9A C10A 110.7(4) . . ?
N1A C9A H9A1 109.5 . . ?
C10A C9A H9A1 109.5 . . ?
N1A C9A H9A2 109.5 . . ?
C10A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 108.1 . . ?
N2A C10A C9A 112.5(3) . . ?
N2A C10A H10A 109.1 . . ?
C9A C10A H10A 109.1 . . ?
N2A C10A H10B 109.1 . . ?
C9A C10A H10B 109.1 . . ?
H10A C10A H10B 107.8 . . ?
N2A C11A H11A 109.5 . . ?
N2A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N2A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N2A C12A C13A 113.8(3) . . ?
N2A C12A H12A 108.8 . . ?
C13A C12A H12A 108.8 . . ?
N2A C12A H12B 108.8 . . ?
C13A C12A H12B 108.8 . . ?
H12A C12A H12B 107.7 . . ?
N3A C13A C12A 110.3(3) . . ?
N3A C13A H13A 109.6 . . ?
C12A C13A H13A 109.6 . . ?
N3A C13A H13B 109.6 . . ?
C12A C13A H13B 109.6 . . ?
H13A C13A H13B 108.1 . . ?
N3A C14A H14A 109.5 . . ?
N3A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
N3A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N3A C15A C16A 117.0(3) . . ?
N3A C15A H15A 108.0 . . ?
C16A C15A H15A 108.0 . . ?
N3A C15A H15B 108.0 . . ?
C16A C15A H15B 108.0 . . ?
H15A C15A H15B 107.3 . . ?
C21A C16A C17A 120.1(4) . . ?
C21A C16A C15A 120.6(4) . . ?
C17A C16A C15A 118.9(3) . . ?
C16A C17A C18A 118.4(4) . . ?
C16A C17A S2A 121.0(3) . . ?
C18A C17A S2A 120.6(3) . . ?
C19A C18A C17A 119.4(4) . . ?
C19A C18A C22A 120.4(4) . . ?
C17A C18A C22A 119.9(4) . . ?
C20A C19A C18A 122.5(4) . . ?
C20A C19A H19A 118.7 . . ?
C18A C19A H19A 118.7 . . ?
C21A C20A C19A 116.6(4) . . ?
C21A C20A C35A 123.9(4) . . ?
C19A C20A C35A 119.5(4) . . ?
C20A C21A C16A 122.4(4) . . ?
C20A C21A H21A 118.8 . . ?
C16A C21A H21A 118.8 . . ?
N4A C22A C18A 115.7(3) . . ?
N4A C22A H22A 108.4 . . ?
C18A C22A H22A 108.4 . . ?
N4A C22A H22B 108.4 . . ?
C18A C22A H22B 108.4 . . ?
H22A C22A H22B 107.4 . . ?
N4A C23A H23A 109.5 . . ?
N4A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
N4A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
N4A C24A C25A 112.3(4) . . ?
N4A C24A H24A 109.1 . . ?
C25A C24A H24A 109.1 . . ?
N4A C24A H24B 109.1 . . ?
C25A C24A H24B 109.1 . . ?
H24A C24A H24B 107.9 . . ?
C24A C25A N5A 113.6(3) . . ?
C24A C25A H25A 108.9 . . ?
N5A C25A H25A 108.9 . . ?
C24A C25A H25B 108.9 . . ?
N5A C25A H25B 108.9 . . ?
H25A C25A H25B 107.7 . . ?
N5A C26A H26A 109.5 . . ?
N5A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
N5A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
N5A C27A C28A 112.9(4) . . ?
N5A C27A H27A 109.0 . . ?
C28A C27A H27A 109.0 . . ?
N5A C27A H27B 109.0 . . ?
C28A C27A H27B 109.0 . . ?
H27A C27A H27B 107.8 . . ?
N6A C28A C27A 110.1(4) . . ?
N6A C28A H28A 109.6 . . ?
C27A C28A H28A 109.6 . . ?
N6A C28A H28B 109.6 . . ?
C27A C28A H28B 109.6 . . ?
H28A C28A H28B 108.2 . . ?
N6A C29A H29A 109.5 . . ?
N6A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
N6A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
N6A C30A C2A 117.5(3) . . ?
N6A C30A H30A 107.9 . . ?
C2A C30A H30A 107.9 . . ?
N6A C30A H30B 107.9 . . ?
C2A C30A H30B 107.9 . . ?
H30A C30A H30B 107.2 . . ?
C33A C31A C32A 108.9(4) . . ?
C33A C31A C34A 107.7(4) . . ?
C32A C31A C34A 109.8(4) . . ?
C33A C31A C4A 112.3(4) . . ?
C32A C31A C4A 108.2(4) . . ?
C34A C31A C4A 109.9(4) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31A C34A H34A 109.5 . . ?
C31A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C31A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C37A C35A C38A 108.3(4) . . ?
C37A C35A C20A 112.0(4) . . ?
C38A C35A C20A 108.8(3) . . ?
C37A C35A C36A 108.2(4) . . ?
C38A C35A C36A 108.9(4) . . ?
C20A C35A C36A 110.5(4) . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C35A C38A H38A 109.5 . . ?
C35A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C35A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O2A C39A O1A 127.7(4) . . ?
O2A C39A C40A 116.7(4) . . ?
O1A C39A C40A 115.6(3) . . ?
N7A C40A C41A 112.2(3) . . ?
N7A C40A C39A 115.0(3) . . ?
C41A C40A C39A 108.4(3) . . ?
N7A C40A H40A 106.9 . . ?
C41A C40A H40A 106.9 . . ?
C39A C40A H40A 106.9 . . ?
C42A C41A C40A 115.4(2) . . ?
C42A C41A H41A 108.4 . . ?
C40A C41A H41A 108.4 . . ?
C42A C41A H41B 108.4 . . ?
C40A C41A H41B 108.4 . . ?
H41A C41A H41B 107.5 . . ?
C43A C42A C47A 117.6(3) . . ?
C43A C42A C41A 121.7(3) . . ?
C47A C42A C41A 120.5(3) . . ?
C42A C43A C44A 121.8(3) . . ?
C42A C43A H43A 119.1 . . ?
C44A C43A H43A 119.1 . . ?
C43A C44A C45A 118.9(4) . . ?
C43A C44A H44A 120.5 . . ?
C45A C44A H44A 120.5 . . ?
C46A C45A O3A 118.3(4) . . ?
C46A C45A C44A 119.4(4) . . ?
O3A C45A C44A 122.3(4) . . ?
C45A C46A C47A 121.8(4) . . ?
C45A C46A H46A 119.1 . . ?
C47A C46A H46A 119.1 . . ?
C46A C47A C42A 120.5(3) . . ?
C46A C47A H47A 119.7 . . ?
C42A C47A H47A 119.7 . . ?
C8A N1A C9A 109.9(4) . . ?
C8A N1A C7A 106.8(3) . . ?
C9A N1A C7A 105.9(3) . . ?
C8A N1A Ni1A 117.0(3) . . ?
C9A N1A Ni1A 105.7(2) . . ?
C7A N1A Ni1A 111.1(2) . . ?
C11A N2A C12A 109.1(3) . . ?
C11A N2A C10A 106.0(3) . . ?
C12A N2A C10A 111.4(3) . . ?
C11A N2A Ni1A 114.3(3) . . ?
C12A N2A Ni1A 108.4(2) . . ?
C10A N2A Ni1A 107.6(2) . . ?
C15A N3A C14A 107.1(3) . . ?
C15A N3A C13A 107.9(3) . . ?
C14A N3A C13A 108.6(3) . . ?
C15A N3A Ni1A 111.7(2) . . ?
C14A N3A Ni1A 116.4(3) . . ?
C13A N3A Ni1A 104.8(2) . . ?
C24A N4A C23A 111.1(4) . . ?
C24A N4A C22A 106.6(3) . . ?
C23A N4A C22A 105.6(3) . . ?
C24A N4A Ni2A 103.6(2) . . ?
C23A N4A Ni2A 116.3(3) . . ?
C22A N4A Ni2A 113.3(3) . . ?
C27A N5A C25A 111.5(4) . . ?
C27A N5A C26A 107.0(3) . . ?
C25A N5A C26A 108.6(3) . . ?
C27A N5A Ni2A 108.4(2) . . ?
C25A N5A Ni2A 107.2(2) . . ?
C26A N5A Ni2A 114.2(3) . . ?
C28A N6A C29A 109.7(3) . . ?
C28A N6A C30A 106.1(3) . . ?
C29A N6A C30A 107.6(3) . . ?
C28A N6A Ni2A 106.7(2) . . ?
C29A N6A Ni2A 116.3(2) . . ?
C30A N6A Ni2A 109.9(2) . . ?
C40A N7A H7AA 108.4 . . ?
C40A N7A H7AB 109.8 . . ?
H7AA N7A H7AB 109.9 . . ?
C39A O1A Ni1A 134.5(2) . . ?
C39A O2A Ni2A 133.1(3) . . ?
C45A O3A H3OA 109.4 . . ?
C1A S1A Ni2A 100.93(14) . . ?
C1A S1A Ni1A 101.55(13) . . ?
Ni2A S1A Ni1A 89.30(3) . . ?
C17A S2A Ni1A 103.42(13) . . ?
C17A S2A Ni2A 103.84(14) . . ?
Ni1A S2A Ni2A 90.61(3) . . ?
O1A Ni1A N2A 165.29(12) . . ?
O1A Ni1A N3A 88.94(12) . . ?
N2A Ni1A N3A 82.26(13) . . ?
O1A Ni1A N1A 87.42(12) . . ?
N2A Ni1A N1A 82.33(13) . . ?
N3A Ni1A N1A 98.80(12) . . ?
O1A Ni1A S2A 94.54(8) . . ?
N2A Ni1A S2A 97.38(9) . . ?
N3A Ni1A S2A 91.10(9) . . ?
N1A Ni1A S2A 169.95(9) . . ?
O1A Ni1A S1A 93.21(8) . . ?
N2A Ni1A S1A 97.45(10) . . ?
N3A Ni1A S1A 170.26(9) . . ?
N1A Ni1A S1A 90.79(9) . . ?
S2A Ni1A S1A 79.27(3) . . ?
O2A Ni2A N5A 164.62(13) . . ?
O2A Ni2A N4A 88.07(12) . . ?
N5A Ni2A N4A 83.15(13) . . ?
O2A Ni2A N6A 87.85(11) . . ?
N5A Ni2A N6A 81.00(12) . . ?
N4A Ni2A N6A 98.38(13) . . ?
O2A Ni2A S2A 95.45(8) . . ?
N5A Ni2A S2A 97.27(10) . . ?
N4A Ni2A S2A 90.80(9) . . ?
N6A Ni2A S2A 170.35(9) . . ?
O2A Ni2A S1A 93.48(9) . . ?
N5A Ni2A S1A 97.29(10) . . ?
N4A Ni2A S1A 170.37(9) . . ?
N6A Ni2A S1A 91.18(9) . . ?
S2A Ni2A S1A 79.59(4) . . ?
C6B C1B C2B 119.1(3) . . ?
C6B C1B S1B 120.6(3) . . ?
C2B C1B S1B 120.2(3) . . ?
C3B C2B C1B 119.7(4) . . ?
C3B C2B C30B 120.9(4) . . ?
C1B C2B C30B 118.9(3) . . ?
C2B C3B C4B 122.0(4) . . ?
C2B C3B H3B 119.0 . . ?
C4B C3B H3B 119.0 . . ?
C5B C4B C3B 117.5(4) . . ?
C5B C4B C31B 121.9(4) . . ?
C3B C4B C31B 120.4(4) . . ?
C4B C5B C6B 121.1(4) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B H5B 119.4 . . ?
C1B C6B C5B 119.7(4) . . ?
C1B C6B C7B 119.1(3) . . ?
C5B C6B C7B 120.7(4) . . ?
C6B C7B N1B 115.4(3) . . ?
C6B C7B H7B1 108.4 . . ?
N1B C7B H7B1 108.4 . . ?
C6B C7B H7B2 108.4 . . ?
N1B C7B H7B2 108.4 . . ?
H7B1 C7B H7B2 107.5 . . ?
N1B C8B H8B1 109.5 . . ?
N1B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
N1B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
N1B C9B C10B 111.3(4) . . ?
N1B C9B H9B1 109.4 . . ?
C10B C9B H9B1 109.4 . . ?
N1B C9B H9B2 109.4 . . ?
C10B C9B H9B2 109.4 . . ?
H9B1 C9B H9B2 108.0 . . ?
N2B C10B C9B 112.8(3) . . ?
N2B C10B H10C 109.0 . . ?
C9B C10B H10C 109.0 . . ?
N2B C10B H10D 109.0 . . ?
C9B C10B H10D 109.0 . . ?
H10C C10B H10D 107.8 . . ?
N2B C11B H11D 109.5 . . ?
N2B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N2B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B N2B 114.6(3) . . ?
C13B C12B H12C 108.6 . . ?
N2B C12B H12C 108.6 . . ?
C13B C12B H12D 108.6 . . ?
N2B C12B H12D 108.6 . . ?
H12C C12B H12D 107.6 . . ?
C12B C13B N3B 110.7(4) . . ?
C12B C13B H13C 109.5 . . ?
N3B C13B H13C 109.5 . . ?
C12B C13B H13D 109.5 . . ?
N3B C13B H13D 109.5 . . ?
H13C C13B H13D 108.1 . . ?
N3B C14B H14D 109.5 . . ?
N3B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N3B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N3B C15B C16B 115.9(3) . . ?
N3B C15B H15C 108.3 . . ?
C16B C15B H15C 108.3 . . ?
N3B C15B H15D 108.3 . . ?
C16B C15B H15D 108.3 . . ?
H15C C15B H15D 107.4 . . ?
C17B C16B C21B 120.0(4) . . ?
C17B C16B C15B 119.9(3) . . ?
C21B C16B C15B 119.7(4) . . ?
C16B C17B C18B 119.4(3) . . ?
C16B C17B S2B 120.4(3) . . ?
C18B C17B S2B 120.2(3) . . ?
C17B C18B C19B 119.9(4) . . ?
C17B C18B C22B 120.7(3) . . ?
C19B C18B C22B 119.0(4) . . ?
C20B C19B C18B 121.7(4) . . ?
C20B C19B H19B 119.1 . . ?
C18B C19B H19B 119.1 . . ?
C19B C20B C21B 116.9(4) . . ?
C19B C20B C35B 124.0(4) . . ?
C21B C20B C35B 119.2(4) . . ?
C20B C21B C16B 121.5(4) . . ?
C20B C21B H21B 119.2 . . ?
C16B C21B H21B 119.2 . . ?
N4B C22B C18B 115.0(3) . . ?
N4B C22B H22C 108.5 . . ?
C18B C22B H22C 108.5 . . ?
N4B C22B H22D 108.5 . . ?
C18B C22B H22D 108.5 . . ?
H22C C22B H22D 107.5 . . ?
N4B C23B H23D 109.5 . . ?
N4B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
N4B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N4B C24B C25B 111.4(4) . . ?
N4B C24B H24C 109.3 . . ?
C25B C24B H24C 109.3 . . ?
N4B C24B H24D 109.3 . . ?
C25B C24B H24D 109.3 . . ?
H24C C24B H24D 108.0 . . ?
N5B C25B C24B 113.4(3) . . ?
N5B C25B H25C 108.9 . . ?
C24B C25B H25C 108.9 . . ?
N5B C25B H25D 108.9 . . ?
C24B C25B H25D 108.9 . . ?
H25C C25B H25D 107.7 . . ?
N5B C26B H26D 109.5 . . ?
N5B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
N5B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N5B C27B C28B 113.1(3) . . ?
N5B C27B H27C 109.0 . . ?
C28B C27B H27C 109.0 . . ?
N5B C27B H27D 109.0 . . ?
C28B C27B H27D 109.0 . . ?
H27C C27B H27D 107.8 . . ?
N6B C28B C27B 109.9(4) . . ?
N6B C28B H28C 109.7 . . ?
C27B C28B H28C 109.7 . . ?
N6B C28B H28D 109.7 . . ?
C27B C28B H28D 109.7 . . ?
H28C C28B H28D 108.2 . . ?
N6B C29B H29D 109.5 . . ?
N6B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
N6B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C2B C30B N6B 115.1(3) . . ?
C2B C30B H30C 108.5 . . ?
N6B C30B H30C 108.5 . . ?
C2B C30B H30D 108.5 . . ?
N6B C30B H30D 108.5 . . ?
H30C C30B H30D 107.5 . . ?
C34B C31B C32B 108.1(4) . . ?
C34B C31B C33B 109.7(4) . . ?
C32B C31B C33B 109.5(4) . . ?
C34B C31B C4B 111.2(4) . . ?
C32B C31B C4B 109.9(4) . . ?
C33B C31B C4B 108.5(4) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36B C35B C20B 110.3(5) . . ?
C36B C35B C38B 109.2(5) . . ?
C20B C35B C38B 108.7(4) . . ?
C36B C35B C37B 109.0(4) . . ?
C20B C35B C37B 111.8(4) . . ?
C38B C35B C37B 107.8(5) . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C37B H37D 109.5 . . ?
C35B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C35B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C35B C38B H38D 109.5 . . ?
C35B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C35B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
O1B C39B O2B 127.6(4) . . ?
O1B C39B C40B 116.4(3) . . ?
O2B C39B C40B 115.9(4) . . ?
N7B C40B C41B 114.0(4) . . ?
N7B C40B C39B 113.3(3) . . ?
C41B C40B C39B 113.5(3) . . ?
N7B C40B H40B 104.9 . . ?
C41B C40B H40B 104.9 . . ?
C39B C40B H40B 104.9 . . ?
C40B C41B C42B 115.0(3) . . ?
C40B C41B H41C 108.5 . . ?
C42B C41B H41C 108.5 . . ?
C40B C41B H41D 108.5 . . ?
C42B C41B H41D 108.5 . . ?
H41C C41B H41D 107.5 . . ?
C47B C42B C43B 118.1(4) . . ?
C47B C42B C41B 125.2(4) . . ?
C43B C42B C41B 116.6(4) . . ?
C42B C43B C44B 120.8(4) . . ?
C42B C43B H43B 119.6 . . ?
C44B C43B H43B 119.6 . . ?
C43B C44B C45B 120.8(4) . . ?
C43B C44B H44B 119.6 . . ?
C45B C44B H44B 119.6 . . ?
C45B C46B C47B 118.4(4) . . ?
C45B C46B H46B 120.8 . . ?
C47B C46B H46B 120.8 . . ?
O3B C45B C46B 123.6(5) . . ?
O3B C45B C44B 117.1(4) . . ?
C46B C45B C44B 119.2(4) . . ?
C42B C47B C46B 122.7(4) . . ?
C42B C47B H47B 118.7 . . ?
C46B C47B H47B 118.7 . . ?
C9B N1B C8B 110.5(3) . . ?
C9B N1B C7B 105.7(3) . . ?
C8B N1B C7B 106.1(3) . . ?
C9B N1B Ni1B 105.6(2) . . ?
C8B N1B Ni1B 117.7(3) . . ?
C7B N1B Ni1B 110.7(2) . . ?
C12B N2B C11B 109.3(3) . . ?
C12B N2B C10B 110.6(3) . . ?
C11B N2B C10B 106.6(3) . . ?
C12B N2B Ni1B 107.7(2) . . ?
C11B N2B Ni1B 114.2(3) . . ?
C10B N2B Ni1B 108.5(2) . . ?
C15B N3B C13B 107.6(3) . . ?
C15B N3B C14B 106.9(3) . . ?
C13B N3B C14B 109.3(4) . . ?
C15B N3B Ni1B 112.1(3) . . ?
C13B N3B Ni1B 104.4(2) . . ?
C14B N3B Ni1B 116.3(3) . . ?
C23B N4B C22B 105.8(3) . . ?
C23B N4B C24B 110.8(4) . . ?
C22B N4B C24B 105.6(3) . . ?
C23B N4B Ni2B 117.7(3) . . ?
C22B N4B Ni2B 111.7(2) . . ?
C24B N4B Ni2B 104.8(2) . . ?
C26B N5B C27B 106.3(3) . . ?
C26B N5B C25B 108.1(4) . . ?
C27B N5B C25B 111.3(4) . . ?
C26B N5B Ni2B 114.5(3) . . ?
C27B N5B Ni2B 107.8(2) . . ?
C25B N5B Ni2B 108.9(2) . . ?
C29B N6B C30B 107.0(3) . . ?
C29B N6B C28B 109.2(4) . . ?
C30B N6B C28B 106.4(3) . . ?
C29B N6B Ni2B 115.8(3) . . ?
C30B N6B Ni2B 113.1(3) . . ?
C28B N6B Ni2B 104.9(2) . . ?
C40B N7B H7BC 107.5 . . ?
C40B N7B H7BD 113.2 . . ?
H7BC N7B H7BD 109.0 . . ?
C39B O1B Ni1B 133.8(2) . . ?
C39B O2B Ni2B 134.9(3) . . ?
C45B O3B H3OB 109.6 . . ?
C1B S1B Ni1B 102.00(13) . . ?
C1B S1B Ni2B 102.72(13) . . ?
Ni1B S1B Ni2B 89.96(3) . . ?
C17B S2B Ni2B 102.47(14) . . ?
C17B S2B Ni1B 102.43(13) . . ?
Ni2B S2B Ni1B 90.00(3) . . ?
O1B Ni1B N2B 165.06(13) . . ?
O1B Ni1B N3B 88.27(12) . . ?
N2B Ni1B N3B 82.13(13) . . ?
O1B Ni1B N1B 88.38(12) . . ?
N2B Ni1B N1B 81.85(13) . . ?
N3B Ni1B N1B 98.73(12) . . ?
O1B Ni1B S1B 93.80(9) . . ?
N2B Ni1B S1B 97.69(9) . . ?
N3B Ni1B S1B 169.71(9) . . ?
N1B Ni1B S1B 91.41(9) . . ?
O1B Ni1B S2B 94.09(9) . . ?
N2B Ni1B S2B 97.37(9) . . ?
N3B Ni1B S2B 90.36(9) . . ?
N1B Ni1B S2B 170.65(9) . . ?
S1B Ni1B S2B 79.44(3) . . ?
O2B Ni2B N5B 164.95(13) . . ?
O2B Ni2B N6B 87.83(12) . . ?
N5B Ni2B N6B 82.88(13) . . ?
O2B Ni2B N4B 87.54(12) . . ?
N5B Ni2B N4B 82.29(13) . . ?
N6B Ni2B N4B 99.00(13) . . ?
O2B Ni2B S2B 93.75(9) . . ?
N5B Ni2B S2B 97.56(10) . . ?
N6B Ni2B S2B 169.46(9) . . ?
N4B Ni2B S2B 91.48(9) . . ?
O2B Ni2B S1B 93.62(8) . . ?
N5B Ni2B S1B 98.18(10) . . ?
N6B Ni2B S1B 90.09(9) . . ?
N4B Ni2B S1B 170.88(10) . . ?
S2B Ni2B S1B 79.41(3) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C49 C48 177.4(8) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N9 C51 C50 177.1(8) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N10 C53 C52 178.2(8) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N11 C55 C54 178.9(8) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N12 C57 C56 177.8(10) . . ?
O5A Cl1A O6A 110.6(3) . . ?
O5A Cl1A O4A 111.8(3) . . ?
O6A Cl1A O4A 111.1(2) . . ?
O5A Cl1A O7A 108.1(3) . . ?
O6A Cl1A O7A 108.5(2) . . ?
O4A Cl1A O7A 106.6(2) . . ?
O4B Cl1B O6B 110.2(3) . . ?
O4B Cl1B O5B 105.3(3) . . ?
O6B Cl1B O5B 108.7(3) . . ?
O4B Cl1B O7B 108.5(3) . . ?
O6B Cl1B O7B 113.3(3) . . ?
O5B Cl1B O7B 110.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 982689'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p1

_audit_creation_method           '[LNi2(mu-L-alanyl-L-alaninato)]BPh4x2MeCN'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H101 B N10 Ni2 O3 S2'
_chemical_formula_weight         1346.98

_chemical_absolute_configuration L

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   14.872(3)
_cell_length_b                   16.889(3)
_cell_length_c                   17.068(3)
_cell_angle_alpha                97.83(3)
_cell_angle_beta                 105.66(3)
_cell_angle_gamma                115.48(3)
_cell_volume                     3566.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    20402
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      24.03

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8828
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_radiation_type           MoK\a
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'BRUKER AXS'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19322
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.1232
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18120
_reflns_number_gt                9782
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP3 (FARRUGIA)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0273P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(16)
_refine_ls_number_reflns         18120
_refine_ls_number_parameters     1555
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   0.718
_refine_ls_restrained_S_all      0.718
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.002

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
O3A O 0.8672(3) -0.3238(3) 0.2336(3) 0.0490(11) Uani 1 1 d . . .
N7A N 0.7176(5) -0.3182(4) 0.2297(4) 0.0377(16) Uani 1 1 d . . .
H7A H 0.6594 -0.3204 0.1979 0.045 Uiso 1 1 calc R . .
N8A N 0.6529(6) -0.3246(7) 0.0598(5) 0.075(3) Uani 1 1 d . . .
H8AA H 0.6270 -0.3532 0.0045 0.112 Uiso 1 1 d R . .
H8AB H 0.6603 -0.2687 0.0669 0.112 Uiso 1 1 d R . .
C41A C 0.8265(6) -0.2184(5) 0.3761(4) 0.0570(19) Uani 1 1 d . . .
H41A H 0.8884 -0.2046 0.3602 0.086 Uiso 1 1 calc R . .
H41B H 0.8446 -0.2190 0.4350 0.086 Uiso 1 1 calc R . .
H41C H 0.8055 -0.1721 0.3693 0.086 Uiso 1 1 calc R . .
C39A C 0.6299(10) -0.3312(7) 0.3349(8) 0.032(3) Uani 1 1 d . . .
C40A C 0.7343(5) -0.3121(5) 0.3193(4) 0.0302(17) Uani 1 1 d . . .
H40A H 0.7529 -0.3594 0.3333 0.036 Uiso 1 1 calc R . .
C42A C 0.7855(5) -0.3205(4) 0.1937(4) 0.0348(14) Uani 1 1 d . . .
C43A C 0.7618(5) -0.3168(5) 0.1017(4) 0.0379(17) Uani 1 1 d . . .
H43A H 0.7656 -0.3671 0.0680 0.046 Uiso 1 1 calc R . .
C44A C 0.8497(9) -0.2234(8) 0.1017(7) 0.063(3) Uani 1 1 d . . .
H44A H 0.8513 -0.2270 0.0449 0.095 Uiso 1 1 calc R . .
H44B H 0.9189 -0.2095 0.1410 0.095 Uiso 1 1 calc R . .
H44C H 0.8336 -0.1755 0.1192 0.095 Uiso 1 1 calc R . .
Ni1A Ni 0.39194(9) -0.40248(7) 0.25574(8) 0.0270(3) Uani 1 1 d . . .
Ni2A Ni 0.53833(10) -0.33576(8) 0.47374(8) 0.0270(3) Uani 1 1 d . . .
S1A S 0.3947(2) -0.48530(17) 0.36664(19) 0.0310(7) Uani 1 1 d . . .
S2A S 0.4315(2) -0.28265(17) 0.37964(18) 0.0290(7) Uani 1 1 d . . .
O1A O 0.5473(6) -0.3602(5) 0.2715(5) 0.0293(18) Uani 1 1 d . . .
O2A O 0.6400(5) -0.3163(4) 0.4118(4) 0.0245(16) Uani 1 1 d . . .
N1A N 0.3440(7) -0.5349(6) 0.1542(6) 0.036(2) Uani 1 1 d . . .
N2A N 0.2201(7) -0.4523(5) 0.1999(6) 0.032(2) Uani 1 1 d . . .
N3A N 0.3958(7) -0.3091(5) 0.1723(6) 0.028(2) Uani 1 1 d . . .
N4A N 0.6514(7) -0.1867(5) 0.5588(5) 0.029(2) Uani 1 1 d . . .
N5A N 0.4664(7) -0.3433(6) 0.5695(5) 0.028(2) Uani 1 1 d . . .
N6A N 0.6131(7) -0.4082(6) 0.5463(6) 0.033(2) Uani 1 1 d . . .
C1A C 0.4690(9) -0.5386(7) 0.3444(8) 0.032(3) Uani 1 1 d . . .
C2A C 0.4502(9) -0.5837(7) 0.2640(7) 0.026(3) Uani 1 1 d . . .
C3A C 0.5143(9) -0.6181(7) 0.2476(7) 0.039(3) Uani 1 1 d . . .
H3A H 0.4965 -0.6502 0.1913 0.047 Uiso 1 1 calc R . .
C4A C 0.6051(9) -0.6072(7) 0.3113(7) 0.033(3) Uani 1 1 d . . .
C5A C 0.6161(9) -0.5708(7) 0.3943(8) 0.035(3) Uani 1 1 d . . .
H5A H 0.6702 -0.5696 0.4392 0.042 Uiso 1 1 calc R . .
C6A C 0.5538(9) -0.5366(7) 0.4150(7) 0.029(3) Uani 1 1 d . . .
C7A C 0.3455(9) -0.6082(6) 0.1950(7) 0.040(3) Uani 1 1 d . . .
H7A1 H 0.3261 -0.6621 0.1503 0.048 Uiso 1 1 calc R . .
H7A2 H 0.2897 -0.6261 0.2194 0.048 Uiso 1 1 calc R . .
C8A C 0.4128(10) -0.5206(8) 0.1024(8) 0.057(4) Uani 1 1 d . . .
H8A1 H 0.3899 -0.5788 0.0631 0.086 Uiso 1 1 calc R . .
H8A2 H 0.4868 -0.4951 0.1397 0.086 Uiso 1 1 calc R . .
H8A3 H 0.4066 -0.4785 0.0707 0.086 Uiso 1 1 calc R . .
C9A C 0.2305(8) -0.5693(7) 0.0981(7) 0.044(3) Uani 1 1 d . . .
H9A1 H 0.1966 -0.6349 0.0690 0.053 Uiso 1 1 calc R . .
H9A2 H 0.2284 -0.5368 0.0548 0.053 Uiso 1 1 calc R . .
C10A C 0.1690(9) -0.5532(7) 0.1536(8) 0.041(3) Uani 1 1 d . . .
H10A H 0.0944 -0.5756 0.1173 0.049 Uiso 1 1 calc R . .
H10B H 0.1689 -0.5879 0.1952 0.049 Uiso 1 1 calc R . .
C11A C 0.1767(8) -0.4463(7) 0.2678(8) 0.040(3) Uani 1 1 d . . .
H11A H 0.2098 -0.3827 0.3004 0.061 Uiso 1 1 calc R . .
H11B H 0.1920 -0.4811 0.3050 0.061 Uiso 1 1 calc R . .
H11C H 0.0998 -0.4712 0.2423 0.061 Uiso 1 1 calc R . .
C12A C 0.2844(10) -0.3586(8) 0.1068(8) 0.047(3) Uani 1 1 d . . .
H12A H 0.2773 -0.4082 0.0640 0.057 Uiso 1 1 calc R . .
H12B H 0.2713 -0.3160 0.0780 0.057 Uiso 1 1 calc R . .
C13A C 0.2010(7) -0.3986(7) 0.1476(7) 0.034(3) Uani 1 1 d . . .
H13A H 0.1994 -0.3480 0.1818 0.041 Uiso 1 1 calc R . .
H13B H 0.1303 -0.4364 0.1024 0.041 Uiso 1 1 calc R . .
C14A C 0.4764(9) -0.2834(7) 0.1330(7) 0.041(3) Uani 1 1 d . . .
H14A H 0.4720 -0.3382 0.1018 0.061 Uiso 1 1 calc R . .
H14B H 0.5472 -0.2457 0.1768 0.061 Uiso 1 1 calc R . .
H14C H 0.4635 -0.2490 0.0943 0.061 Uiso 1 1 calc R . .
C15A C 0.4096(9) -0.2200(7) 0.2197(7) 0.033(3) Uani 1 1 d . . .
H15A H 0.4021 -0.1850 0.1793 0.040 Uiso 1 1 calc R . .
H15B H 0.3514 -0.2338 0.2412 0.040 Uiso 1 1 calc R . .
C16A C 0.5137(10) -0.1606(7) 0.2926(8) 0.038(3) Uani 1 1 d . . .
C17A C 0.5269(8) -0.1782(6) 0.3711(7) 0.021(2) Uani 1 1 d . . .
C18A C 0.6148(10) -0.1123(8) 0.4431(8) 0.039(3) Uani 1 1 d . . .
C19A C 0.6932(9) -0.0332(7) 0.4341(8) 0.040(3) Uani 1 1 d . . .
H19A H 0.7529 0.0096 0.4826 0.048 Uiso 1 1 calc R . .
C20A C 0.6854(10) -0.0168(8) 0.3582(9) 0.043(3) Uani 1 1 d . . .
C21A C 0.5961(9) -0.0790(6) 0.2869(8) 0.036(3) Uani 1 1 d . . .
H21A H 0.5894 -0.0674 0.2339 0.043 Uiso 1 1 calc R . .
C22A C 0.6161(9) -0.1231(7) 0.5306(8) 0.038(3) Uani 1 1 d . . .
H22A H 0.6630 -0.0627 0.5725 0.045 Uiso 1 1 calc R . .
H22B H 0.5436 -0.1437 0.5307 0.045 Uiso 1 1 calc R . .
C23A C 0.7665(8) -0.1462(7) 0.5712(8) 0.045(3) Uani 1 1 d . . .
H23A H 0.7746 -0.1437 0.5170 0.068 Uiso 1 1 calc R . .
H23B H 0.7945 -0.1837 0.5947 0.068 Uiso 1 1 calc R . .
H23C H 0.8057 -0.0847 0.6101 0.068 Uiso 1 1 calc R . .
C24A C 0.5269(11) -0.2468(7) 0.6331(8) 0.051(3) Uani 1 1 d . . .
H24A H 0.4890 -0.2133 0.6154 0.061 Uiso 1 1 calc R . .
H24B H 0.5259 -0.2527 0.6892 0.061 Uiso 1 1 calc R . .
C25A C 0.6415(11) -0.1919(8) 0.6404(8) 0.055(3) Uani 1 1 d . . .
H25A H 0.6726 -0.1297 0.6774 0.066 Uiso 1 1 calc R . .
H25B H 0.6826 -0.2199 0.6671 0.066 Uiso 1 1 calc R . .
C26A C 0.3533(9) -0.3751(8) 0.5377(7) 0.049(3) Uani 1 1 d . . .
H26A H 0.3273 -0.3814 0.5841 0.074 Uiso 1 1 calc R . .
H26B H 0.3165 -0.4340 0.4949 0.074 Uiso 1 1 calc R . .
H26C H 0.3397 -0.3313 0.5126 0.074 Uiso 1 1 calc R . .
C27A C 0.4842(9) -0.4103(7) 0.6148(8) 0.040(2) Uani 1 1 d . . .
H27A H 0.4792 -0.3981 0.6708 0.048 Uiso 1 1 calc R . .
H27B H 0.4282 -0.4731 0.5818 0.048 Uiso 1 1 calc R . .
C28A C 0.5943(9) -0.4011(8) 0.6255(7) 0.044(3) Uani 1 1 d . . .
H28A H 0.6499 -0.3417 0.6663 0.052 Uiso 1 1 calc R . .
H28B H 0.6003 -0.4491 0.6492 0.052 Uiso 1 1 calc R . .
C29A C 0.7300(8) -0.3711(7) 0.5639(7) 0.038(3) Uani 1 1 d . . .
H29A H 0.7688 -0.3070 0.5966 0.058 Uiso 1 1 calc R . .
H29B H 0.7413 -0.3769 0.5105 0.058 Uiso 1 1 calc R . .
H29C H 0.7556 -0.4053 0.5958 0.058 Uiso 1 1 calc R . .
C30A C 0.5574(9) -0.5091(7) 0.5038(6) 0.031(3) Uani 1 1 d . . .
H30A H 0.4837 -0.5359 0.5022 0.037 Uiso 1 1 calc R . .
H30B H 0.5931 -0.5361 0.5390 0.037 Uiso 1 1 calc R . .
C31A C 0.6850(9) -0.6305(7) 0.2949(7) 0.035(3) Uani 1 1 d . . .
C32A C 0.7477(10) -0.6483(7) 0.3687(9) 0.058(4) Uani 1 1 d . . .
H32A H 0.6993 -0.6882 0.3920 0.087 Uiso 1 1 calc R . .
H32B H 0.7996 -0.5908 0.4122 0.087 Uiso 1 1 calc R . .
H32C H 0.7846 -0.6776 0.3495 0.087 Uiso 1 1 calc R . .
C33A C 0.6220(11) -0.7256(8) 0.2183(9) 0.069(4) Uani 1 1 d . . .
H33A H 0.6733 -0.7423 0.2075 0.103 Uiso 1 1 calc R . .
H33B H 0.5831 -0.7175 0.1673 0.103 Uiso 1 1 calc R . .
H33C H 0.5721 -0.7738 0.2344 0.103 Uiso 1 1 calc R . .
C34A C 0.7595(10) -0.5548(8) 0.2641(9) 0.063(4) Uani 1 1 d . . .
H34A H 0.8092 -0.5717 0.2503 0.094 Uiso 1 1 calc R . .
H34B H 0.7993 -0.4970 0.3089 0.094 Uiso 1 1 calc R . .
H34C H 0.7167 -0.5483 0.2140 0.094 Uiso 1 1 calc R . .
C35A C 0.7795(9) 0.0689(7) 0.3486(9) 0.052(3) Uani 1 1 d . . .
C36A C 0.8108(11) 0.1553(9) 0.4198(10) 0.090(5) Uani 1 1 d . . .
H36A H 0.8669 0.2091 0.4146 0.136 Uiso 1 1 calc R . .
H36B H 0.8363 0.1472 0.4751 0.136 Uiso 1 1 calc R . .
H36C H 0.7486 0.1631 0.4138 0.136 Uiso 1 1 calc R . .
C37A C 0.7434(8) 0.0933(7) 0.2677(8) 0.060(3) Uani 1 1 d . . .
H37A H 0.7998 0.1516 0.2695 0.090 Uiso 1 1 calc R . .
H37B H 0.6794 0.0978 0.2629 0.090 Uiso 1 1 calc R . .
H37C H 0.7280 0.0461 0.2189 0.090 Uiso 1 1 calc R . .
C38A C 0.8724(9) 0.0563(9) 0.3589(9) 0.121(6) Uani 1 1 d . . .
H38A H 0.8627 0.0191 0.3056 0.181 Uiso 1 1 calc R . .
H38B H 0.8802 0.0258 0.4025 0.181 Uiso 1 1 calc R . .
H38C H 0.9361 0.1155 0.3757 0.181 Uiso 1 1 calc R . .
C39B C 0.2246(9) 0.0234(7) -0.4478(7) 0.032(3) Uani 1 1 d . . .
C40B C 0.1181(6) -0.0276(6) -0.4365(4) 0.0384(18) Uani 1 1 d . . .
H40B H 0.0856 -0.0932 -0.4673 0.046 Uiso 1 1 calc R . .
O3B O -0.0161(4) -0.1587(3) -0.3755(3) 0.0612(13) Uani 1 1 d . . .
N7B N 0.1320(5) -0.0211(4) -0.3476(4) 0.0500(18) Uani 1 1 d . . .
H7B H 0.1866 0.0270 -0.3085 0.060 Uiso 1 1 calc R . .
N8B N 0.1767(11) 0.0206(11) -0.1821(7) 0.226(9) Uani 1 1 d . . .
H8BA H 0.2319 0.0197 -0.1448 0.271 Uiso 1 1 d R . .
H8BB H 0.1602 0.0610 -0.1584 0.271 Uiso 1 1 d R . .
C41B C 0.0421(6) 0.0064(6) -0.4780(5) 0.069(2) Uani 1 1 d . . .
H41D H -0.0228 -0.0217 -0.4659 0.103 Uiso 1 1 calc R . .
H41E H 0.0243 -0.0100 -0.5391 0.103 Uiso 1 1 calc R . .
H41F H 0.0768 0.0725 -0.4555 0.103 Uiso 1 1 calc R . .
C42B C 0.0635(5) -0.0869(5) -0.3237(4) 0.0436(16) Uani 1 1 d . . .
C43B C 0.0839(7) -0.0693(6) -0.2299(4) 0.061(2) Uani 1 1 d . . .
H43B H 0.0971 -0.1170 -0.2100 0.073 Uiso 1 1 calc R . .
C44B C -0.0064(13) -0.0691(11) -0.2105(9) 0.122(6) Uani 1 1 d . . .
H44D H 0.0145 -0.0472 -0.1494 0.184 Uiso 1 1 calc R . .
H44E H -0.0667 -0.1308 -0.2320 0.184 Uiso 1 1 calc R . .
H44F H -0.0265 -0.0290 -0.2373 0.184 Uiso 1 1 calc R . .
Ni1B Ni 0.32497(10) 0.04836(8) -0.58240(8) 0.0286(4) Uani 1 1 d . . .
Ni2B Ni 0.46548(10) 0.10949(8) -0.36374(8) 0.0299(4) Uani 1 1 d . . .
S1B S 0.4654(2) 0.19493(18) -0.47167(19) 0.0308(7) Uani 1 1 d . . .
S2B S 0.4299(2) -0.00777(17) -0.48896(18) 0.0297(7) Uani 1 1 d . . .
O1B O 0.2184(6) 0.0187(5) -0.5246(5) 0.044(2) Uani 1 1 d . . .
O2B O 0.3104(6) 0.0634(5) -0.3806(5) 0.038(2) Uani 1 1 d . . .
N1B N 0.2508(7) 0.1246(6) -0.6540(6) 0.032(2) Uani 1 1 d . . .
N2B N 0.3966(8) 0.0610(6) -0.6752(6) 0.042(2) Uani 1 1 d . . .
N3B N 0.2158(7) -0.0959(6) -0.6744(6) 0.039(2) Uani 1 1 d . . .
N4B N 0.4631(8) 0.0108(6) -0.2811(6) 0.037(2) Uani 1 1 d . . .
N5B N 0.6350(7) 0.1614(6) -0.3085(6) 0.034(2) Uani 1 1 d . . .
N6B N 0.5069(7) 0.2356(6) -0.2628(6) 0.036(2) Uani 1 1 d . . .
C1B C 0.3910(9) 0.2495(7) -0.4532(7) 0.027(3) Uani 1 1 d . . .
C2B C 0.3176(9) 0.2523(7) -0.5174(7) 0.029(3) Uani 1 1 d . . .
C3B C 0.2503(9) 0.2854(7) -0.5024(7) 0.035(3) Uani 1 1 d . . .
H3B H 0.1971 0.2830 -0.5490 0.042 Uiso 1 1 calc R . .
C4B C 0.2602(9) 0.3213(7) -0.4211(8) 0.033(3) Uani 1 1 d . . .
C5B C 0.3433(9) 0.3263(7) -0.3534(8) 0.033(3) Uani 1 1 d . . .
H5B H 0.3528 0.3519 -0.2973 0.040 Uiso 1 1 calc R . .
C6B C 0.4128(10) 0.2943(7) -0.3669(8) 0.038(3) Uani 1 1 d . . .
C7B C 0.3109(9) 0.2253(7) -0.6069(7) 0.037(3) Uani 1 1 d . . .
H7B1 H 0.3841 0.2503 -0.6062 0.044 Uiso 1 1 calc R . .
H7B2 H 0.2774 0.2553 -0.6398 0.044 Uiso 1 1 calc R . .
C8B C 0.1373(10) 0.0923(8) -0.6691(9) 0.052(3) Uani 1 1 d . . .
H8B1 H 0.1268 0.0944 -0.6153 0.077 Uiso 1 1 calc R . .
H8B2 H 0.0948 0.0298 -0.7060 0.077 Uiso 1 1 calc R . .
H8B3 H 0.1151 0.1314 -0.6958 0.077 Uiso 1 1 calc R . .
C9B C 0.2681(9) 0.1155(8) -0.7373(7) 0.041(2) Uani 1 1 d . . .
H9B1 H 0.2122 0.0562 -0.7781 0.049 Uiso 1 1 calc R . .
H9B2 H 0.2646 0.1641 -0.7613 0.049 Uiso 1 1 calc R . .
C10B C 0.3761(9) 0.1228(8) -0.7211(7) 0.041(2) Uani 1 1 d . . .
H10C H 0.3841 0.1105 -0.7759 0.049 Uiso 1 1 calc R . .
H10D H 0.4311 0.1861 -0.6884 0.049 Uiso 1 1 calc R . .
C11B C 0.5168(9) 0.0970(9) -0.6344(8) 0.067(4) Uani 1 1 d . . .
H11D H 0.5485 0.1066 -0.6774 0.101 Uiso 1 1 calc R . .
H11E H 0.5291 0.0526 -0.6093 0.101 Uiso 1 1 calc R . .
H11F H 0.5492 0.1545 -0.5905 0.101 Uiso 1 1 calc R . .
C12B C 0.3545(11) -0.0286(8) -0.7342(8) 0.054(3) Uani 1 1 d . . .
H12C H 0.3939 -0.0586 -0.7094 0.065 Uiso 1 1 calc R . .
H12D H 0.3666 -0.0201 -0.7869 0.065 Uiso 1 1 calc R . .
C13B C 0.2357(10) -0.0906(8) -0.7555(7) 0.051(3) Uani 1 1 d . . .
H13C H 0.1943 -0.0660 -0.7882 0.061 Uiso 1 1 calc R . .
H13D H 0.2129 -0.1520 -0.7900 0.061 Uiso 1 1 calc R . .
C14B C 0.1019(10) -0.1344(8) -0.6905(9) 0.065(4) Uani 1 1 d . . .
H14D H 0.0747 -0.0997 -0.7205 0.098 Uiso 1 1 calc R . .
H14E H 0.0910 -0.1312 -0.6369 0.098 Uiso 1 1 calc R . .
H14F H 0.0640 -0.1978 -0.7249 0.098 Uiso 1 1 calc R . .
C15B C 0.2489(10) -0.1653(7) -0.6433(7) 0.039(3) Uani 1 1 d . . .
H15C H 0.2024 -0.2254 -0.6858 0.047 Uiso 1 1 calc R . .
H15D H 0.3224 -0.1459 -0.6401 0.047 Uiso 1 1 calc R . .
C16B C 0.2432(9) -0.1753(6) -0.5591(7) 0.027(3) Uani 1 1 d . . .
C17B C 0.3292(10) -0.1108(7) -0.4859(8) 0.036(3) Uani 1 1 d . . .
C18B C 0.3369(8) -0.1344(6) -0.4069(7) 0.024(2) Uani 1 1 d . . .
C19B C 0.2529(10) -0.2141(8) -0.4052(7) 0.041(3) Uani 1 1 d . . .
H19B H 0.2598 -0.2284 -0.3533 0.049 Uiso 1 1 calc R . .
C20B C 0.1596(9) -0.2740(7) -0.4754(8) 0.037(3) Uani 1 1 d . . .
C21B C 0.1616(9) -0.2529(7) -0.5536(7) 0.033(3) Uani 1 1 d . . .
H21B H 0.1043 -0.2941 -0.6042 0.039 Uiso 1 1 calc R . .
C22B C 0.4378(9) -0.0809(7) -0.3330(7) 0.035(3) Uani 1 1 d . . .
H22C H 0.4965 -0.0709 -0.3532 0.042 Uiso 1 1 calc R . .
H22D H 0.4386 -0.1190 -0.2946 0.042 Uiso 1 1 calc R . .
C23B C 0.3839(10) -0.0104(8) -0.2360(8) 0.059(4) Uani 1 1 d . . .
H23D H 0.3967 -0.0447 -0.1973 0.089 Uiso 1 1 calc R . .
H23E H 0.3115 -0.0464 -0.2777 0.089 Uiso 1 1 calc R . .
H23F H 0.3930 0.0465 -0.2043 0.089 Uiso 1 1 calc R . .
C24B C 0.5707(9) 0.0586(8) -0.2172(8) 0.044(3) Uani 1 1 d . . .
H24C H 0.5829 0.0157 -0.1884 0.052 Uiso 1 1 calc R . .
H24D H 0.5768 0.1077 -0.1745 0.052 Uiso 1 1 calc R . .
C25B C 0.6556(10) 0.0992(8) -0.2539(8) 0.054(3) Uani 1 1 d . . .
H25C H 0.6574 0.0497 -0.2895 0.065 Uiso 1 1 calc R . .
H25D H 0.7256 0.1357 -0.2075 0.065 Uiso 1 1 calc R . .
C26B C 0.6908(10) 0.1656(9) -0.3699(8) 0.059(3) Uani 1 1 d . . .
H26D H 0.6791 0.2035 -0.4049 0.089 Uiso 1 1 calc R . .
H26E H 0.6627 0.1043 -0.4059 0.089 Uiso 1 1 calc R . .
H26F H 0.7670 0.1917 -0.3388 0.089 Uiso 1 1 calc R . .
C27B C 0.6825(9) 0.2537(7) -0.2513(8) 0.051(3) Uani 1 1 d . . .
H27C H 0.7518 0.2686 -0.2099 0.061 Uiso 1 1 calc R . .
H27D H 0.6963 0.2974 -0.2848 0.061 Uiso 1 1 calc R . .
C28B C 0.6185(11) 0.2672(8) -0.2050(8) 0.062(4) Uani 1 1 d . . .
H28C H 0.6525 0.3324 -0.1747 0.075 Uiso 1 1 calc R . .
H28D H 0.6165 0.2333 -0.1626 0.075 Uiso 1 1 calc R . .
C29B C 0.4357(10) 0.2226(8) -0.2152(7) 0.051(3) Uani 1 1 d . . .
H29D H 0.4561 0.2814 -0.1784 0.077 Uiso 1 1 calc R . .
H29E H 0.4414 0.1824 -0.1810 0.077 Uiso 1 1 calc R . .
H29F H 0.3624 0.1954 -0.2546 0.077 Uiso 1 1 calc R . .
C30B C 0.5126(8) 0.3124(7) -0.2974(7) 0.036(3) Uani 1 1 d . . .
H30C H 0.5709 0.3313 -0.3192 0.043 Uiso 1 1 calc R . .
H30D H 0.5319 0.3642 -0.2504 0.043 Uiso 1 1 calc R . .
C31B C 0.1813(9) 0.3531(7) -0.3985(8) 0.040(3) Uani 1 1 d . . .
C32B C 0.1123(9) 0.3623(8) -0.4810(7) 0.056(4) Uani 1 1 d . . .
H32D H 0.0667 0.3025 -0.5228 0.085 Uiso 1 1 calc R . .
H32E H 0.1594 0.4037 -0.5043 0.085 Uiso 1 1 calc R . .
H32F H 0.0682 0.3863 -0.4668 0.085 Uiso 1 1 calc R . .
C33B C 0.1014(10) 0.2744(8) -0.3778(8) 0.057(4) Uani 1 1 d . . .
H33D H 0.0602 0.2211 -0.4275 0.086 Uiso 1 1 calc R . .
H33E H 0.0535 0.2919 -0.3614 0.086 Uiso 1 1 calc R . .
H33F H 0.1394 0.2598 -0.3313 0.086 Uiso 1 1 calc R . .
C34B C 0.2344(9) 0.4377(7) -0.3290(7) 0.050(3) Uani 1 1 d . . .
H34D H 0.1819 0.4548 -0.3222 0.075 Uiso 1 1 calc R . .
H34E H 0.2882 0.4862 -0.3419 0.075 Uiso 1 1 calc R . .
H34F H 0.2683 0.4282 -0.2767 0.075 Uiso 1 1 calc R . .
C35B C 0.0663(11) -0.3614(9) -0.4775(9) 0.059(4) Uani 1 1 d . . .
C36B C -0.0364(8) -0.3522(6) -0.5104(7) 0.068(3) Uani 1 1 d . . .
H36D H -0.0451 -0.3417 -0.5657 0.101 Uiso 1 1 calc R . .
H36E H -0.0295 -0.3011 -0.4708 0.101 Uiso 1 1 calc R . .
H36F H -0.0984 -0.4082 -0.5150 0.101 Uiso 1 1 calc R . .
C37B C 0.0513(9) -0.4457(6) -0.5365(9) 0.059(4) Uani 1 1 d . . .
H37D H 0.0336 -0.4418 -0.5943 0.089 Uiso 1 1 calc R . .
H37E H -0.0063 -0.5001 -0.5335 0.089 Uiso 1 1 calc R . .
H37F H 0.1171 -0.4489 -0.5192 0.089 Uiso 1 1 calc R . .
C38B C 0.0846(11) -0.3663(9) -0.3838(9) 0.132(6) Uani 1 1 d . . .
H38D H 0.0389 -0.4283 -0.3844 0.198 Uiso 1 1 calc R . .
H38E H 0.0673 -0.3247 -0.3545 0.198 Uiso 1 1 calc R . .
H38F H 0.1590 -0.3489 -0.3546 0.198 Uiso 1 1 calc R . .
B1 B -0.0646(12) 0.1043(9) 0.0150(10) 0.046(4) Uani 1 1 d . . .
B2 B 0.9237(10) 0.5954(8) 0.8754(8) 0.031(3) Uani 1 1 d . . .
C101 C -0.0395(9) 0.1796(7) 0.0979(7) 0.034(3) Uani 1 1 d . . .
C102 C 0.0461(11) 0.2132(8) 0.1764(9) 0.053(4) Uani 1 1 d . . .
H102 H 0.0986 0.1955 0.1793 0.063 Uiso 1 1 calc R . .
C103 C 0.0585(11) 0.2710(8) 0.2503(8) 0.059(4) Uani 1 1 d . . .
H103 H 0.1147 0.2874 0.3017 0.071 Uiso 1 1 calc R . .
C104 C -0.0148(13) 0.3044(8) 0.2465(10) 0.063(4) Uani 1 1 d . . .
H104 H -0.0051 0.3473 0.2938 0.075 Uiso 1 1 calc R . .
C105 C -0.0984(10) 0.2728(8) 0.1733(8) 0.050(3) Uani 1 1 d . . .
H105 H -0.1505 0.2910 0.1702 0.060 Uiso 1 1 calc R . .
C106 C -0.1093(10) 0.2130(7) 0.1014(8) 0.050(3) Uani 1 1 d . . .
H106 H -0.1686 0.1941 0.0515 0.060 Uiso 1 1 calc R . .
C201 C 0.0277(9) 0.0720(7) 0.0304(7) 0.031(3) Uani 1 1 d . . .
C202 C 0.1352(10) 0.1320(7) 0.0399(7) 0.039(3) Uani 1 1 d . . .
H202 H 0.1542 0.1933 0.0421 0.047 Uiso 1 1 calc R . .
C203 C 0.2117(9) 0.1079(8) 0.0461(7) 0.039(3) Uani 1 1 d . . .
H203 H 0.2808 0.1517 0.0522 0.047 Uiso 1 1 calc R . .
C204 C 0.1882(11) 0.0172(8) 0.0436(7) 0.043(3) Uani 1 1 d . . .
H204 H 0.2408 -0.0006 0.0483 0.051 Uiso 1 1 calc R . .
C205 C 0.0832(12) -0.0457(8) 0.0337(8) 0.054(4) Uani 1 1 d . . .
H205 H 0.0652 -0.1071 0.0299 0.065 Uiso 1 1 calc R . .
C206 C 0.0053(10) -0.0202(7) 0.0292(8) 0.045(3) Uani 1 1 d . . .
H206 H -0.0630 -0.0636 0.0253 0.054 Uiso 1 1 calc R . .
C301 C -0.0619(9) 0.1457(7) -0.0675(8) 0.041(3) Uani 1 1 d . . .
C302 C -0.0356(9) 0.2356(7) -0.0633(8) 0.045(3) Uani 1 1 d . . .
H302 H -0.0235 0.2748 -0.0123 0.054 Uiso 1 1 calc R . .
C303 C -0.0262(9) 0.2707(7) -0.1325(9) 0.061(4) Uani 1 1 d . . .
H303 H -0.0071 0.3325 -0.1270 0.073 Uiso 1 1 calc R . .
C304 C -0.0452(9) 0.2142(8) -0.2086(8) 0.051(3) Uani 1 1 d . . .
H304 H -0.0390 0.2369 -0.2553 0.062 Uiso 1 1 calc R . .
C305 C -0.0720(11) 0.1285(10) -0.2140(9) 0.062(4) Uani 1 1 d . . .
H305 H -0.0867 0.0893 -0.2660 0.075 Uiso 1 1 calc R . .
C306 C -0.0795(10) 0.0939(8) -0.1460(8) 0.048(3) Uani 1 1 d . . .
H306 H -0.0974 0.0321 -0.1531 0.058 Uiso 1 1 calc R . .
C401 C -0.1839(10) 0.0158(7) -0.0023(8) 0.038(3) Uani 1 1 d . . .
C402 C -0.2683(10) -0.0309(8) -0.0809(9) 0.049(3) Uani 1 1 d . . .
H402 H -0.2586 -0.0104 -0.1281 0.059 Uiso 1 1 calc R . .
C403 C -0.3639(9) -0.1045(7) -0.0933(8) 0.047(3) Uani 1 1 d . . .
H403 H -0.4159 -0.1357 -0.1485 0.057 Uiso 1 1 calc R . .
C404 C -0.3851(10) -0.1342(8) -0.0233(10) 0.059(3) Uani 1 1 d . . .
H404 H -0.4516 -0.1833 -0.0302 0.071 Uiso 1 1 calc R . .
C405 C -0.3040(11) -0.0880(8) 0.0552(9) 0.057(3) Uani 1 1 d . . .
H405 H -0.3148 -0.1051 0.1035 0.068 Uiso 1 1 calc R . .
C406 C -0.2100(9) -0.0189(6) 0.0633(7) 0.043(3) Uani 1 1 d . . .
H406 H -0.1565 0.0091 0.1180 0.052 Uiso 1 1 calc R . .
C501 C 1.0420(10) 0.6798(7) 0.8956(8) 0.037(3) Uani 1 1 d . . .
C502 C 1.0708(10) 0.7050(7) 0.8279(8) 0.055(3) Uani 1 1 d . . .
H502 H 1.0214 0.6730 0.7719 0.066 Uiso 1 1 calc R . .
C503 C 1.1769(12) 0.7805(8) 0.8429(10) 0.077(4) Uani 1 1 d . . .
H503 H 1.1949 0.7972 0.7967 0.092 Uiso 1 1 calc R . .
C504 C 1.2504(11) 0.8271(8) 0.9246(9) 0.064(3) Uani 1 1 d . . .
H504 H 1.3183 0.8755 0.9335 0.077 Uiso 1 1 calc R . .
C505 C 1.2263(12) 0.8044(9) 0.9926(10) 0.072(4) Uani 1 1 d . . .
H505 H 1.2776 0.8358 1.0480 0.087 Uiso 1 1 calc R . .
C506 C 1.1221(10) 0.7322(8) 0.9786(9) 0.046(3) Uani 1 1 d . . .
H506 H 1.1054 0.7184 1.0261 0.055 Uiso 1 1 calc R . .
C601 C 0.8322(11) 0.6280(8) 0.8617(8) 0.047(3) Uani 1 1 d . . .
C602 C 0.8526(9) 0.7152(8) 0.8631(7) 0.046(3) Uani 1 1 d . . .
H602 H 0.9225 0.7582 0.8699 0.055 Uiso 1 1 calc R . .
C603 C 0.7769(12) 0.7460(9) 0.8553(8) 0.054(4) Uani 1 1 d . . .
H603 H 0.7944 0.8063 0.8544 0.065 Uiso 1 1 calc R . .
C604 C 0.6768(13) 0.6837(11) 0.8491(9) 0.068(4) Uani 1 1 d . . .
H604 H 0.6253 0.7025 0.8465 0.082 Uiso 1 1 calc R . .
C605 C 0.6500(12) 0.5954(9) 0.8464(8) 0.061(4) Uani 1 1 d . . .
H605 H 0.5797 0.5527 0.8390 0.073 Uiso 1 1 calc R . .
C606 C 0.7294(10) 0.5688(8) 0.8551(8) 0.045(3) Uani 1 1 d . . .
H606 H 0.7116 0.5085 0.8563 0.054 Uiso 1 1 calc R . .
C701 C 0.9186(8) 0.5480(6) 0.9524(7) 0.028(2) Uani 1 1 d . . .
C702 C 0.9273(9) 0.5945(7) 1.0326(8) 0.042(3) Uani 1 1 d . . .
H702 H 0.9414 0.6554 1.0401 0.051 Uiso 1 1 calc R . .
C703 C 0.9175(9) 0.5604(8) 1.0997(8) 0.050(3) Uani 1 1 d . . .
H703 H 0.9252 0.5965 1.1507 0.060 Uiso 1 1 calc R . .
C704 C 0.8950(9) 0.4668(7) 1.0891(8) 0.048(3) Uani 1 1 d . . .
H704 H 0.8887 0.4408 1.1340 0.058 Uiso 1 1 calc R . .
C705 C 0.8828(9) 0.4165(7) 1.0143(7) 0.036(2) Uani 1 1 d . . .
H705 H 0.8668 0.3551 1.0073 0.044 Uiso 1 1 calc R . .
C706 C 0.8939(8) 0.4553(7) 0.9457(8) 0.034(2) Uani 1 1 d . . .
H706 H 0.8847 0.4185 0.8944 0.040 Uiso 1 1 calc R . .
C801 C 0.8936(9) 0.5174(7) 0.7845(8) 0.033(3) Uani 1 1 d . . .
C802 C 0.8098(9) 0.4882(7) 0.7100(7) 0.034(3) Uani 1 1 d . . .
H802 H 0.7603 0.5093 0.7075 0.041 Uiso 1 1 calc R . .
C803 C 0.7955(11) 0.4279(7) 0.6375(8) 0.044(3) Uani 1 1 d . . .
H803 H 0.7336 0.4055 0.5887 0.052 Uiso 1 1 calc R . .
C804 C 0.8683(11) 0.4009(7) 0.6355(8) 0.046(3) Uani 1 1 d . . .
H804 H 0.8613 0.3656 0.5843 0.055 Uiso 1 1 calc R . .
C805 C 0.9550(12) 0.4264(7) 0.7110(10) 0.060(4) Uani 1 1 d . . .
H805 H 1.0035 0.4046 0.7117 0.072 Uiso 1 1 calc R . .
C806 C 0.9683(8) 0.4843(7) 0.7848(8) 0.036(3) Uani 1 1 d . . .
H806 H 1.0265 0.5018 0.8351 0.043 Uiso 1 1 calc R . .
N9 N 1.3791(8) 0.7163(7) 0.7747(7) 0.117(3) Uiso 1 1 d . . .
C45 C 1.3320(8) 0.6747(7) 0.8127(7) 0.074(3) Uiso 1 1 d . . .
C46 C 1.2866(8) 0.6171(7) 0.8686(6) 0.091(3) Uiso 1 1 d . . .
H46A H 1.3252 0.5854 0.8861 0.136 Uiso 1 1 d R . .
H46B H 1.2124 0.5734 0.8374 0.136 Uiso 1 1 d R . .
H46C H 1.2934 0.6575 0.9179 0.136 Uiso 1 1 d R . .
N10 N 0.3455(12) -0.5760(10) -0.1151(9) 0.176(5) Uiso 1 1 d . . .
C47 C 0.3119(7) -0.6484(6) -0.1201(5) 0.0606(19) Uiso 1 1 d . . .
C48 C 0.2390(11) -0.7478(9) -0.1222(10) 0.141(6) Uiso 1 1 d . . .
H48A H 0.1762 -0.7518 -0.1136 0.211 Uiso 1 1 d R . .
H48B H 0.2767 -0.7641 -0.0779 0.211 Uiso 1 1 d R . .
H48C H 0.2184 -0.7892 -0.1763 0.211 Uiso 1 1 d R . .
N11 N 0.4672(9) -0.9814(7) 0.1101(7) 0.130(4) Uiso 1 1 d . . .
C49 C 0.5177(9) -0.9478(8) 0.0705(7) 0.085(3) Uiso 1 1 d . . .
C50 C 0.5964(7) -0.9221(7) 0.0350(6) 0.084(3) Uiso 1 1 d . . .
H50A H 0.6424 -0.8570 0.0579 0.125 Uiso 1 1 d R . .
H50B H 0.5636 -0.9376 -0.0257 0.125 Uiso 1 1 d R . .
H50C H 0.6377 -0.9524 0.0488 0.125 Uiso 1 1 d R . .
N12 N 0.4700(9) -0.7194(8) 0.0058(7) 0.146(4) Uiso 1 1 d . . .
C51 C 0.5944(17) -0.6522(16) 0.0054(13) 0.250(9) Uiso 1 1 d . . .
C52 C 0.6219(8) -0.5661(7) 0.0130(7) 0.079(3) Uiso 1 1 d . . .
H52A H 0.6426 -0.5336 0.0711 0.118 Uiso 1 1 d R . .
H52B H 0.5625 -0.5621 -0.0221 0.118 Uiso 1 1 d R . .
H52C H 0.6811 -0.5394 -0.0053 0.118 Uiso 1 1 d R . .


_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
O3A C42A 1.251(6) . ?
N7A C42A 1.328(7) . ?
N7A C40A 1.463(8) . ?
N8A C43A 1.522(9) . ?
C41A C40A 1.523(9) . ?
C39A O1A 1.242(13) . ?
C39A O2A 1.256(13) . ?
C39A C40A 1.549(12) . ?
C42A C43A 1.529(8) . ?
C43A C44A 1.557(14) . ?
Ni1A O1A 2.028(7) . ?
Ni1A N2A 2.182(8) . ?
Ni1A N3A 2.257(8) . ?
Ni1A N1A 2.328(8) . ?
Ni1A S2A 2.460(3) . ?
Ni1A S1A 2.504(3) . ?
Ni2A O2A 2.011(6) . ?
Ni2A N5A 2.171(7) . ?
Ni2A N6A 2.260(8) . ?
Ni2A N4A 2.306(8) . ?
Ni2A S2A 2.480(3) . ?
Ni2A S1A 2.505(4) . ?
S1A C1A 1.779(10) . ?
S2A C17A 1.782(10) . ?
N1A C8A 1.490(14) . ?
N1A C9A 1.496(13) . ?
N1A C7A 1.507(13) . ?
N2A C13A 1.417(13) . ?
N2A C11A 1.483(13) . ?
N2A C10A 1.516(12) . ?
N3A C14A 1.465(13) . ?
N3A C12A 1.499(15) . ?
N3A C15A 1.508(11) . ?
N4A C25A 1.449(14) . ?
N4A C22A 1.466(12) . ?
N4A C23A 1.484(13) . ?
N5A C26A 1.436(13) . ?
N5A C27A 1.528(12) . ?
N5A C24A 1.541(14) . ?
N6A C28A 1.452(13) . ?
N6A C29A 1.495(13) . ?
N6A C30A 1.498(12) . ?
C1A C2A 1.366(15) . ?
C1A C6A 1.475(15) . ?
C2A C3A 1.379(13) . ?
C2A C7A 1.518(15) . ?
C3A C4A 1.407(15) . ?
C4A C5A 1.401(15) . ?
C4A C31A 1.481(13) . ?
C5A C6A 1.379(12) . ?
C6A C30A 1.503(15) . ?
C9A C10A 1.556(14) . ?
C12A C13A 1.534(15) . ?
C15A C16A 1.495(16) . ?
C16A C17A 1.392(15) . ?
C16A C21A 1.434(14) . ?
C17A C18A 1.403(16) . ?
C18A C19A 1.409(15) . ?
C18A C22A 1.525(16) . ?
C19A C20A 1.346(16) . ?
C20A C21A 1.388(16) . ?
C20A C35A 1.589(15) . ?
C24A C25A 1.509(16) . ?
C27A C28A 1.532(13) . ?
C31A C32A 1.504(16) . ?
C31A C34A 1.555(15) . ?
C31A C33A 1.624(15) . ?
C35A C38A 1.455(13) . ?
C35A C37A 1.521(16) . ?
C35A C36A 1.565(17) . ?
C39B O1B 1.278(13) . ?
C39B O2B 1.287(12) . ?
C39B C40B 1.525(12) . ?
C40B N7B 1.457(9) . ?
C40B C41B 1.531(8) . ?
O3B C42B 1.250(7) . ?
N7B C42B 1.346(8) . ?
N8B C43B 1.458(14) . ?
C42B C43B 1.508(8) . ?
C43B C44B 1.468(13) . ?
Ni1B O1B 2.009(7) . ?
Ni1B N2B 2.120(9) . ?
Ni1B N3B 2.284(10) . ?
Ni1B N1B 2.301(8) . ?
Ni1B S1B 2.491(4) . ?
Ni1B S2B 2.494(3) . ?
Ni2B O2B 2.010(8) . ?
Ni2B N5B 2.145(9) . ?
Ni2B N6B 2.277(8) . ?
Ni2B N4B 2.321(8) . ?
Ni2B S2B 2.471(3) . ?
Ni2B S1B 2.490(3) . ?
S1B C1B 1.778(8) . ?
S2B C17B 1.760(11) . ?
N1B C8B 1.466(13) . ?
N1B C7B 1.506(13) . ?
N1B C9B 1.510(12) . ?
N2B C12B 1.457(14) . ?
N2B C10B 1.472(12) . ?
N2B C11B 1.525(14) . ?
N3B C14B 1.456(14) . ?
N3B C13B 1.497(14) . ?
N3B C15B 1.557(12) . ?
N4B C24B 1.452(14) . ?
N4B C22B 1.506(12) . ?
N4B C23B 1.519(13) . ?
N5B C27B 1.465(13) . ?
N5B C26B 1.494(14) . ?
N5B C25B 1.568(13) . ?
N6B C29B 1.464(13) . ?
N6B C30B 1.476(13) . ?
N6B C28B 1.492(15) . ?
C1B C2B 1.344(15) . ?
C1B C6B 1.439(15) . ?
C2B C3B 1.399(13) . ?
C2B C7B 1.497(15) . ?
C3B C4B 1.379(15) . ?
C4B C5B 1.407(15) . ?
C4B C31B 1.594(12) . ?
C5B C6B 1.412(13) . ?
C6B C30B 1.506(15) . ?
C9B C10B 1.501(14) . ?
C12B C13B 1.520(16) . ?
C15B C16B 1.490(15) . ?
C16B C21B 1.389(14) . ?
C16B C17B 1.397(16) . ?
C17B C18B 1.447(15) . ?
C18B C19B 1.400(14) . ?
C18B C22B 1.469(15) . ?
C19B C20B 1.396(16) . ?
C20B C21B 1.432(15) . ?
C20B C35B 1.517(16) . ?
C24B C25B 1.502(16) . ?
C27B C28B 1.459(15) . ?
C31B C34B 1.461(14) . ?
C31B C33B 1.516(15) . ?
C31B C32B 1.574(15) . ?
C35B C37B 1.518(15) . ?
C35B C36B 1.560(15) . ?
C35B C38B 1.568(18) . ?
B1 C101 1.604(17) . ?
B1 C201 1.655(16) . ?
B1 C301 1.658(17) . ?
B1 C401 1.669(18) . ?
B2 C501 1.621(16) . ?
B2 C701 1.632(16) . ?
B2 C601 1.649(15) . ?
B2 C801 1.704(16) . ?
C101 C106 1.389(13) . ?
C101 C102 1.410(17) . ?
C102 C103 1.401(16) . ?
C103 C104 1.419(15) . ?
C104 C105 1.342(18) . ?
C105 C106 1.403(15) . ?
C201 C202 1.425(15) . ?
C201 C206 1.440(13) . ?
C202 C203 1.348(13) . ?
C203 C204 1.409(14) . ?
C204 C205 1.406(17) . ?
C205 C206 1.388(14) . ?
C301 C302 1.382(13) . ?
C301 C306 1.386(16) . ?
C302 C303 1.404(16) . ?
C303 C304 1.381(16) . ?
C304 C305 1.308(15) . ?
C305 C306 1.379(17) . ?
C401 C402 1.396(17) . ?
C401 C406 1.403(15) . ?
C402 C403 1.363(15) . ?
C403 C404 1.418(17) . ?
C404 C405 1.376(17) . ?
C405 C406 1.335(15) . ?
C501 C502 1.395(16) . ?
C501 C506 1.432(17) . ?
C502 C503 1.465(16) . ?
C503 C504 1.377(18) . ?
C504 C505 1.360(18) . ?
C505 C506 1.429(17) . ?
C601 C602 1.364(14) . ?
C601 C606 1.383(17) . ?
C602 C603 1.413(14) . ?
C603 C604 1.367(19) . ?
C604 C605 1.359(17) . ?
C605 C606 1.414(15) . ?
C701 C702 1.424(15) . ?
C701 C706 1.426(12) . ?
C702 C703 1.364(15) . ?
C703 C704 1.442(14) . ?
C704 C705 1.354(14) . ?
C705 C706 1.431(13) . ?
C801 C802 1.362(16) . ?
C801 C806 1.442(12) . ?
C802 C803 1.394(14) . ?
C803 C804 1.351(14) . ?
C804 C805 1.408(18) . ?
C805 C806 1.393(16) . ?
N9 C45 1.162(12) . ?
C45 C46 1.533(15) . ?
N10 C47 1.084(14) . ?
C47 C48 1.547(16) . ?
N11 C49 1.163(14) . ?
C49 C50 1.393(15) . ?
N12 C51 1.71(2) . ?
C51 C52 1.31(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C42A N7A C40A 124.2(6) . . ?
O1A C39A O2A 128.0(10) . . ?
O1A C39A C40A 117.3(9) . . ?
O2A C39A C40A 114.7(10) . . ?
N7A C40A C41A 110.6(5) . . ?
N7A C40A C39A 110.1(7) . . ?
C41A C40A C39A 110.9(6) . . ?
O3A C42A N7A 121.6(5) . . ?
O3A C42A C43A 120.9(5) . . ?
N7A C42A C43A 117.5(5) . . ?
N8A C43A C42A 113.6(5) . . ?
N8A C43A C44A 108.3(6) . . ?
C42A C43A C44A 107.9(6) . . ?
O1A Ni1A N2A 163.2(3) . . ?
O1A Ni1A N3A 86.8(3) . . ?
N2A Ni1A N3A 81.7(3) . . ?
O1A Ni1A N1A 88.6(3) . . ?
N2A Ni1A N1A 81.3(3) . . ?
N3A Ni1A N1A 99.5(3) . . ?
O1A Ni1A S2A 95.3(2) . . ?
N2A Ni1A S2A 97.2(2) . . ?
N3A Ni1A S2A 91.1(2) . . ?
N1A Ni1A S2A 168.9(2) . . ?
O1A Ni1A S1A 93.8(2) . . ?
N2A Ni1A S1A 99.5(3) . . ?
N3A Ni1A S1A 171.0(2) . . ?
N1A Ni1A S1A 89.4(2) . . ?
S2A Ni1A S1A 79.98(10) . . ?
O2A Ni2A N5A 165.0(3) . . ?
O2A Ni2A N6A 87.7(3) . . ?
N5A Ni2A N6A 82.4(3) . . ?
O2A Ni2A N4A 88.2(3) . . ?
N5A Ni2A N4A 82.6(3) . . ?
N6A Ni2A N4A 100.1(3) . . ?
O2A Ni2A S2A 94.2(2) . . ?
N5A Ni2A S2A 97.5(2) . . ?
N6A Ni2A S2A 170.3(3) . . ?
N4A Ni2A S2A 89.5(2) . . ?
O2A Ni2A S1A 93.8(2) . . ?
N5A Ni2A S1A 97.5(3) . . ?
N6A Ni2A S1A 90.8(2) . . ?
N4A Ni2A S1A 169.0(2) . . ?
S2A Ni2A S1A 79.59(10) . . ?
C1A S1A Ni1A 101.2(4) . . ?
C1A S1A Ni2A 102.3(4) . . ?
Ni1A S1A Ni2A 88.54(10) . . ?
C17A S2A Ni1A 105.3(3) . . ?
C17A S2A Ni2A 105.4(3) . . ?
Ni1A S2A Ni2A 90.12(9) . . ?
C39A O1A Ni1A 133.3(7) . . ?
C39A O2A Ni2A 134.7(7) . . ?
C8A N1A C9A 110.2(9) . . ?
C8A N1A C7A 108.4(8) . . ?
C9A N1A C7A 107.0(8) . . ?
C8A N1A Ni1A 114.1(7) . . ?
C9A N1A Ni1A 106.0(5) . . ?
C7A N1A Ni1A 110.9(7) . . ?
C13A N2A C11A 109.2(7) . . ?
C13A N2A C10A 114.5(9) . . ?
C11A N2A C10A 107.0(8) . . ?
C13A N2A Ni1A 109.5(6) . . ?
C11A N2A Ni1A 110.2(7) . . ?
C10A N2A Ni1A 106.3(6) . . ?
C14A N3A C12A 111.5(9) . . ?
C14A N3A C15A 105.5(8) . . ?
C12A N3A C15A 105.7(7) . . ?
C14A N3A Ni1A 118.7(6) . . ?
C12A N3A Ni1A 103.4(6) . . ?
C15A N3A Ni1A 111.4(6) . . ?
C25A N4A C22A 108.4(8) . . ?
C25A N4A C23A 108.2(9) . . ?
C22A N4A C23A 107.0(8) . . ?
C25A N4A Ni2A 102.8(6) . . ?
C22A N4A Ni2A 112.4(6) . . ?
C23A N4A Ni2A 117.6(6) . . ?
C26A N5A C27A 107.3(8) . . ?
C26A N5A C24A 110.2(8) . . ?
C27A N5A C24A 109.4(9) . . ?
C26A N5A Ni2A 115.4(7) . . ?
C27A N5A Ni2A 107.4(5) . . ?
C24A N5A Ni2A 107.0(6) . . ?
C28A N6A C29A 110.3(9) . . ?
C28A N6A C30A 104.5(8) . . ?
C29A N6A C30A 107.9(7) . . ?
C28A N6A Ni2A 106.0(5) . . ?
C29A N6A Ni2A 114.9(6) . . ?
C30A N6A Ni2A 112.7(7) . . ?
C2A C1A C6A 117.4(9) . . ?
C2A C1A S1A 123.0(9) . . ?
C6A C1A S1A 119.6(8) . . ?
C1A C2A C3A 122.0(11) . . ?
C1A C2A C7A 117.0(9) . . ?
C3A C2A C7A 120.3(9) . . ?
C2A C3A C4A 122.9(10) . . ?
C5A C4A C3A 114.4(9) . . ?
C5A C4A C31A 121.1(10) . . ?
C3A C4A C31A 124.5(9) . . ?
C6A C5A C4A 125.0(11) . . ?
C5A C6A C1A 117.5(10) . . ?
C5A C6A C30A 124.0(10) . . ?
C1A C6A C30A 118.0(8) . . ?
N1A C7A C2A 116.7(9) . . ?
N1A C9A C10A 108.9(9) . . ?
N2A C10A C9A 111.1(9) . . ?
N3A C12A C13A 111.0(10) . . ?
N2A C13A C12A 114.3(7) . . ?
C16A C15A N3A 115.5(8) . . ?
C17A C16A C21A 118.5(12) . . ?
C17A C16A C15A 119.6(10) . . ?
C21A C16A C15A 121.5(11) . . ?
C16A C17A C18A 119.3(10) . . ?
C16A C17A S2A 120.1(9) . . ?
C18A C17A S2A 120.6(8) . . ?
C17A C18A C19A 119.7(11) . . ?
C17A C18A C22A 118.6(10) . . ?
C19A C18A C22A 121.3(12) . . ?
C20A C19A C18A 122.1(12) . . ?
C19A C20A C21A 118.9(11) . . ?
C19A C20A C35A 121.0(12) . . ?
C21A C20A C35A 120.0(11) . . ?
C20A C21A C16A 121.3(11) . . ?
N4A C22A C18A 116.3(8) . . ?
C25A C24A N5A 113.6(8) . . ?
N4A C25A C24A 112.7(11) . . ?
C28A C27A N5A 110.9(8) . . ?
N6A C28A C27A 113.1(9) . . ?
N6A C30A C6A 115.9(8) . . ?
C4A C31A C32A 114.1(9) . . ?
C4A C31A C34A 109.5(8) . . ?
C32A C31A C34A 111.8(10) . . ?
C4A C31A C33A 108.5(9) . . ?
C32A C31A C33A 105.3(8) . . ?
C34A C31A C33A 107.4(9) . . ?
C38A C35A C37A 113.3(10) . . ?
C38A C35A C36A 109.3(12) . . ?
C37A C35A C36A 102.5(8) . . ?
C38A C35A C20A 110.8(9) . . ?
C37A C35A C20A 112.8(10) . . ?
C36A C35A C20A 107.6(10) . . ?
O1B C39B O2B 127.1(10) . . ?
O1B C39B C40B 115.3(9) . . ?
O2B C39B C40B 117.6(9) . . ?
N7B C40B C39B 112.1(7) . . ?
N7B C40B C41B 112.4(5) . . ?
C39B C40B C41B 109.7(7) . . ?
C42B N7B C40B 122.4(7) . . ?
O3B C42B N7B 123.0(6) . . ?
O3B C42B C43B 119.9(6) . . ?
N7B C42B C43B 117.0(7) . . ?
N8B C43B C44B 106.3(9) . . ?
N8B C43B C42B 110.6(7) . . ?
C44B C43B C42B 112.2(8) . . ?
O1B Ni1B N2B 163.4(4) . . ?
O1B Ni1B N3B 87.3(3) . . ?
N2B Ni1B N3B 80.7(4) . . ?
O1B Ni1B N1B 89.4(3) . . ?
N2B Ni1B N1B 81.3(3) . . ?
N3B Ni1B N1B 99.0(3) . . ?
O1B Ni1B S1B 95.7(2) . . ?
N2B Ni1B S1B 98.0(3) . . ?
N3B Ni1B S1B 169.9(2) . . ?
N1B Ni1B S1B 90.7(2) . . ?
O1B Ni1B S2B 92.7(2) . . ?
N2B Ni1B S2B 98.9(2) . . ?
N3B Ni1B S2B 90.7(2) . . ?
N1B Ni1B S2B 170.2(3) . . ?
S1B Ni1B S2B 79.55(10) . . ?
O2B Ni2B N5B 163.5(3) . . ?
O2B Ni2B N6B 88.4(3) . . ?
N5B Ni2B N6B 81.8(3) . . ?
O2B Ni2B N4B 86.7(3) . . ?
N5B Ni2B N4B 82.0(3) . . ?
N6B Ni2B N4B 99.9(3) . . ?
O2B Ni2B S2B 95.1(2) . . ?
N5B Ni2B S2B 96.9(2) . . ?
N6B Ni2B S2B 169.5(3) . . ?
N4B Ni2B S2B 90.3(2) . . ?
O2B Ni2B S1B 95.1(2) . . ?
N5B Ni2B S1B 98.1(2) . . ?
N6B Ni2B S1B 89.8(2) . . ?
N4B Ni2B S1B 170.2(2) . . ?
S2B Ni2B S1B 80.02(10) . . ?
C1B S1B Ni2B 103.8(4) . . ?
C1B S1B Ni1B 102.5(4) . . ?
Ni2B S1B Ni1B 89.24(10) . . ?
C17B S2B Ni2B 104.7(4) . . ?
C17B S2B Ni1B 102.6(4) . . ?
Ni2B S2B Ni1B 89.62(9) . . ?
C39B O1B Ni1B 134.4(7) . . ?
C39B O2B Ni2B 132.3(7) . . ?
C8B N1B C7B 107.1(7) . . ?
C8B N1B C9B 110.6(9) . . ?
C7B N1B C9B 107.1(8) . . ?
C8B N1B Ni1B 115.8(6) . . ?
C7B N1B Ni1B 110.4(6) . . ?
C9B N1B Ni1B 105.4(5) . . ?
C12B N2B C10B 110.4(10) . . ?
C12B N2B C11B 105.2(9) . . ?
C10B N2B C11B 110.3(9) . . ?
C12B N2B Ni1B 110.5(7) . . ?
C10B N2B Ni1B 109.3(6) . . ?
C11B N2B Ni1B 111.1(7) . . ?
C14B N3B C13B 110.4(10) . . ?
C14B N3B C15B 106.7(9) . . ?
C13B N3B C15B 106.2(8) . . ?
C14B N3B Ni1B 116.2(7) . . ?
C13B N3B Ni1B 105.7(7) . . ?
C15B N3B Ni1B 111.2(7) . . ?
C24B N4B C22B 111.5(8) . . ?
C24B N4B C23B 108.4(9) . . ?
C22B N4B C23B 105.5(8) . . ?
C24B N4B Ni2B 103.5(6) . . ?
C22B N4B Ni2B 111.6(6) . . ?
C23B N4B Ni2B 116.4(6) . . ?
C27B N5B C26B 108.9(9) . . ?
C27B N5B C25B 108.1(9) . . ?
C26B N5B C25B 107.7(8) . . ?
C27B N5B Ni2B 107.6(6) . . ?
C26B N5B Ni2B 115.8(7) . . ?
C25B N5B Ni2B 108.4(6) . . ?
C29B N6B C30B 106.3(7) . . ?
C29B N6B C28B 111.1(9) . . ?
C30B N6B C28B 105.4(9) . . ?
C29B N6B Ni2B 116.4(7) . . ?
C30B N6B Ni2B 112.8(7) . . ?
C28B N6B Ni2B 104.5(6) . . ?
C2B C1B C6B 119.5(9) . . ?
C2B C1B S1B 121.8(8) . . ?
C6B C1B S1B 118.7(8) . . ?
C1B C2B C3B 121.4(10) . . ?
C1B C2B C7B 120.2(9) . . ?
C3B C2B C7B 118.2(10) . . ?
C4B C3B C2B 121.6(11) . . ?
C3B C4B C5B 117.2(9) . . ?
C3B C4B C31B 124.7(10) . . ?
C5B C4B C31B 118.0(10) . . ?
C4B C5B C6B 122.2(10) . . ?
C5B C6B C1B 117.3(10) . . ?
C5B C6B C30B 123.2(10) . . ?
C1B C6B C30B 119.2(9) . . ?
C2B C7B N1B 117.7(9) . . ?
C10B C9B N1B 108.5(9) . . ?
N2B C10B C9B 115.4(9) . . ?
N2B C12B C13B 113.0(9) . . ?
N3B C13B C12B 108.9(10) . . ?
C16B C15B N3B 114.9(8) . . ?
C21B C16B C17B 120.6(11) . . ?
C21B C16B C15B 120.7(10) . . ?
C17B C16B C15B 118.2(10) . . ?
C16B C17B C18B 117.3(10) . . ?
C16B C17B S2B 122.3(9) . . ?
C18B C17B S2B 120.3(9) . . ?
C19B C18B C17B 119.2(11) . . ?
C19B C18B C22B 121.0(10) . . ?
C17B C18B C22B 119.4(9) . . ?
C20B C19B C18B 124.4(10) . . ?
C19B C20B C21B 113.8(10) . . ?
C19B C20B C35B 126.8(11) . . ?
C21B C20B C35B 119.0(11) . . ?
C16B C21B C20B 123.8(11) . . ?
C18B C22B N4B 119.0(8) . . ?
N4B C24B C25B 112.8(11) . . ?
C24B C25B N5B 111.9(9) . . ?
C28B C27B N5B 115.7(10) . . ?
C27B C28B N6B 111.9(10) . . ?
N6B C30B C6B 116.5(9) . . ?
C34B C31B C33B 110.7(10) . . ?
C34B C31B C32B 110.5(8) . . ?
C33B C31B C32B 104.7(10) . . ?
C34B C31B C4B 114.6(9) . . ?
C33B C31B C4B 106.8(8) . . ?
C32B C31B C4B 109.0(8) . . ?
C20B C35B C37B 112.1(9) . . ?
C20B C35B C36B 107.1(9) . . ?
C37B C35B C36B 109.0(11) . . ?
C20B C35B C38B 107.9(11) . . ?
C37B C35B C38B 112.8(10) . . ?
C36B C35B C38B 107.6(9) . . ?
C101 B1 C201 111.3(11) . . ?
C101 B1 C301 111.8(9) . . ?
C201 B1 C301 105.0(9) . . ?
C101 B1 C401 105.7(9) . . ?
C201 B1 C401 110.4(8) . . ?
C301 B1 C401 112.7(11) . . ?
C501 B2 C701 112.3(9) . . ?
C501 B2 C601 112.2(9) . . ?
C701 B2 C601 106.0(8) . . ?
C501 B2 C801 106.6(9) . . ?
C701 B2 C801 110.1(8) . . ?
C601 B2 C801 109.6(9) . . ?
C106 C101 C102 111.9(10) . . ?
C106 C101 B1 121.5(11) . . ?
C102 C101 B1 126.4(9) . . ?
C103 C102 C101 124.6(11) . . ?
C102 C103 C104 119.2(13) . . ?
C105 C104 C103 117.8(11) . . ?
C104 C105 C106 121.0(11) . . ?
C101 C106 C105 125.3(12) . . ?
C202 C201 C206 114.1(9) . . ?
C202 C201 B1 122.3(9) . . ?
C206 C201 B1 123.5(10) . . ?
C203 C202 C201 125.1(10) . . ?
C202 C203 C204 120.1(11) . . ?
C205 C204 C203 117.6(10) . . ?
C206 C205 C204 122.1(10) . . ?
C205 C206 C201 120.9(11) . . ?
C302 C301 C306 113.9(11) . . ?
C302 C301 B1 123.5(11) . . ?
C306 C301 B1 122.5(9) . . ?
C301 C302 C303 122.4(10) . . ?
C304 C303 C302 120.0(9) . . ?
C305 C304 C303 118.4(12) . . ?
C304 C305 C306 122.0(13) . . ?
C305 C306 C301 123.3(11) . . ?
C402 C401 C406 112.5(11) . . ?
C402 C401 B1 125.3(11) . . ?
C406 C401 B1 122.2(11) . . ?
C403 C402 C401 123.8(12) . . ?
C402 C403 C404 120.3(12) . . ?
C405 C404 C403 117.0(11) . . ?
C406 C405 C404 120.3(12) . . ?
C405 C406 C401 126.0(13) . . ?
C502 C501 C506 115.7(11) . . ?
C502 C501 B2 118.8(11) . . ?
C506 C501 B2 125.4(11) . . ?
C501 C502 C503 120.9(13) . . ?
C504 C503 C502 120.1(13) . . ?
C505 C504 C503 121.1(13) . . ?
C504 C505 C506 119.1(15) . . ?
C505 C506 C501 123.0(13) . . ?
C602 C601 C606 114.9(10) . . ?
C602 C601 B2 124.0(12) . . ?
C606 C601 B2 120.9(10) . . ?
C601 C602 C603 125.1(12) . . ?
C604 C603 C602 116.8(11) . . ?
C605 C604 C603 121.6(12) . . ?
C604 C605 C606 119.0(14) . . ?
C601 C606 C605 122.5(11) . . ?
C702 C701 C706 112.6(10) . . ?
C702 C701 B2 121.7(8) . . ?
C706 C701 B2 125.4(10) . . ?
C703 C702 C701 127.2(9) . . ?
C702 C703 C704 117.2(10) . . ?
C705 C704 C703 119.8(11) . . ?
C704 C705 C706 121.0(9) . . ?
C701 C706 C705 122.2(10) . . ?
C802 C801 C806 117.0(10) . . ?
C802 C801 B2 126.2(8) . . ?
C806 C801 B2 116.6(10) . . ?
C801 C802 C803 121.8(10) . . ?
C804 C803 C802 121.6(13) . . ?
C803 C804 C805 119.1(11) . . ?
C806 C805 C804 119.6(10) . . ?
C805 C806 C801 120.5(12) . . ?
N9 C45 C46 169.9(11) . . ?
N10 C47 C48 164.0(12) . . ?
N11 C49 C50 160.9(12) . . ?
C52 C51 N12 115.7(14) . . ?

_diffrn_measured_fraction_theta_max 0.933
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.933
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.042
_database_code_depnum_ccdc_archive 'CCDC 1011258'
