#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:59:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179498 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339598.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4339598
loop_
_publ_author_name
'Lee, Chien-Ming'
'Chiou, Tzung-Wen'
'Chen, Hsin-Hung'
'Chiang, Chao-Yi'
'Kuo, Ting-Shen'
'Liaw, Wen-Feng'
_publ_section_title
;
 Mononuclear Ni(II)-thiolate complexes with pendant thiol and dinuclear
 Ni(III/II)-thiolate complexes with Ni...Ni interaction regulated by the
 oxidation levels of nickels and the coordinated ligands.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8913
_journal_page_last               8923
_journal_paper_doi               10.1021/ic700719h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C98 H158 K2 N2 Ni2 O16 P2 S6 Si6'
_chemical_formula_sum            'C98 H158 K2 N2 Ni2 O16 P2 S6 Si6'
_chemical_formula_weight         2238.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.9550(10)
_cell_angle_beta                 109.8180(10)
_cell_angle_gamma                93.0020(10)
_cell_formula_units_Z            1
_cell_length_a                   13.6148(4)
_cell_length_b                   15.3156(4)
_cell_length_c                   18.0990(6)
_cell_measurement_reflns_used    72108
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     3194.22(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38572
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.8709
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         11394
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1521P)²+4.5177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2519
_refine_ls_wR_factor_ref         0.2733
_reflns_number_gt                7744
_reflns_number_total             11394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700719h-file009.cif
_cod_data_source_block           6468
_cod_original_cell_volume        3194.22(16)
_cod_database_code               4339598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.3675(4) 0.0811(4) 0.6237(4) 0.0411(13) Uani 1 1 d . . .
C2 C 0.3426(5) 0.1359(4) 0.5751(4) 0.0416(13) Uani 1 1 d . . .
C3 C 0.2396(5) 0.1546(5) 0.5477(4) 0.0502(15) Uani 1 1 d . . .
C4 C 0.2747(7) 0.3554(6) 0.5402(5) 0.078(2) Uani 1 1 d . . .
H4A H 0.2679 0.3856 0.5952 0.117 Uiso 1 1 calc R . .
H4B H 0.2455 0.3893 0.5057 0.117 Uiso 1 1 calc R . .
H4C H 0.3489 0.3579 0.5498 0.117 Uiso 1 1 calc R . .
C5 C 0.2137(7) 0.1679(6) 0.3740(5) 0.078(2) Uani 1 1 d . . .
H5A H 0.1924 0.2068 0.3430 0.117 Uiso 1 1 calc R . .
H5B H 0.1691 0.1039 0.3402 0.117 Uiso 1 1 calc R . .
H5C H 0.2869 0.1638 0.3840 0.117 Uiso 1 1 calc R . .
C6 C 0.0554(7) 0.2269(9) 0.4575(7) 0.099(3) Uani 1 1 d . . .
H6A H 0.0461 0.2566 0.5115 0.149 Uiso 1 1 calc R . .
H6B H 0.0137 0.1617 0.4247 0.149 Uiso 1 1 calc R . .
H6C H 0.0324 0.2634 0.4245 0.149 Uiso 1 1 calc R . .
C7 C 0.1614(5) 0.1119(5) 0.5679(4) 0.0572(17) Uani 1 1 d . . .
H7 H 0.0922 0.1222 0.5497 0.069 Uiso 1 1 calc R . .
C8 C 0.1853(5) 0.0573(5) 0.6124(5) 0.0595(17) Uani 1 1 d . . .
H8 H 0.1326 0.0303 0.6238 0.071 Uiso 1 1 calc R . .
C9 C 0.2879(5) 0.0414(5) 0.6411(4) 0.0498(15) Uani 1 1 d . . .
H9 H 0.3039 0.0043 0.6721 0.060 Uiso 1 1 calc R . .
C10 C 0.4970(4) 0.0015(5) 0.7310(4) 0.0431(14) Uani 1 1 d . . .
C11 C 0.4663(4) -0.1009(5) 0.6919(4) 0.0444(14) Uani 1 1 d . . .
C12 C 0.4497(5) -0.1498(5) 0.7405(4) 0.0527(16) Uani 1 1 d . . .
C13 C 0.4936(7) -0.3546(6) 0.6510(6) 0.082(2) Uani 1 1 d . . .
H13A H 0.5621 -0.3348 0.6984 0.122 Uiso 1 1 calc R . .
H13B H 0.5009 -0.3421 0.6049 0.122 Uiso 1 1 calc R . .
H13C H 0.4668 -0.4227 0.6298 0.122 Uiso 1 1 calc R . .
C14 C 0.2642(7) -0.3207(7) 0.6009(6) 0.093(3) Uani 1 1 d . . .
H14A H 0.2173 -0.2840 0.6232 0.139 Uiso 1 1 calc R . .
H14B H 0.2363 -0.3887 0.5794 0.139 Uiso 1 1 calc R . .
H14C H 0.2695 -0.3078 0.5544 0.139 Uiso 1 1 calc R . .
C15 C 0.3804(9) -0.3152(8) 0.7771(7) 0.099(3) Uani 1 1 d . . .
H15A H 0.3312 -0.2799 0.7971 0.149 Uiso 1 1 calc R . .
H15B H 0.4480 -0.2972 0.8250 0.149 Uiso 1 1 calc R . .
H15C H 0.3527 -0.3835 0.7533 0.149 Uiso 1 1 calc R . .
C16 C 0.4709(5) -0.0933(6) 0.8271(5) 0.0626(19) Uani 1 1 d . . .
H16 H 0.4625 -0.1243 0.8604 0.075 Uiso 1 1 calc R . .
C17 C 0.5039(6) 0.0071(6) 0.8677(5) 0.0610(18) Uani 1 1 d . . .
H17 H 0.5184 0.0420 0.9267 0.073 Uiso 1 1 calc R . .
C18 C 0.5148(5) 0.0543(5) 0.8179(4) 0.0564(16) Uani 1 1 d . . .
H18 H 0.5342 0.1217 0.8432 0.068 Uiso 1 1 calc R . .
C19 C 0.6052(4) 0.1577(4) 0.7126(4) 0.0401(13) Uani 1 1 d . . .
C20 C 0.6854(4) 0.1489(4) 0.6794(4) 0.0439(14) Uani 1 1 d . . .
C21 C 0.7787(5) 0.2241(5) 0.7224(4) 0.0538(16) Uani 1 1 d . . .
C22 C 0.8498(7) 0.2142(8) 0.5743(6) 0.091(3) Uani 1 1 d . . .
H22A H 0.9097 0.2109 0.5574 0.136 Uiso 1 1 calc R . .
H22B H 0.8245 0.2719 0.5755 0.136 Uiso 1 1 calc R . .
H22C H 0.7937 0.1582 0.5331 0.136 Uiso 1 1 calc R . .
C23 C 0.9993(7) 0.3277(9) 0.7645(8) 0.113(3) Uani 1 1 d . . .
H23A H 1.0584 0.3265 0.7468 0.169 Uiso 1 1 calc R . .
H23B H 1.0229 0.3283 0.8211 0.169 Uiso 1 1 calc R . .
H23C H 0.9720 0.3848 0.7668 0.169 Uiso 1 1 calc R . .
C24 C 0.9503(7) 0.1085(9) 0.6837(8) 0.113(3) Uani 1 1 d . . .
H24A H 1.0076 0.1069 0.6640 0.169 Uiso 1 1 calc R . .
H24B H 0.8960 0.0504 0.6453 0.169 Uiso 1 1 calc R . .
H24C H 0.9771 0.1128 0.7417 0.169 Uiso 1 1 calc R . .
C25 C 0.7847(6) 0.3045(5) 0.7973(5) 0.064(2) Uani 1 1 d . . .
H25 H 0.8460 0.3535 0.8283 0.076 Uiso 1 1 calc R . .
C26 C 0.7037(6) 0.3132(5) 0.8264(5) 0.0612(18) Uani 1 1 d . . .
H26 H 0.7093 0.3691 0.8746 0.073 Uiso 1 1 calc R . .
C27 C 0.6145(5) 0.2407(5) 0.7853(4) 0.0547(16) Uani 1 1 d . . .
H27 H 0.5601 0.2469 0.8059 0.066 Uiso 1 1 calc R . .
C28 C 0.6574(9) 0.6941(7) -0.0093(7) 0.100(3) Uani 1 1 d . . .
H28A H 0.7241 0.7379 0.0093 0.119 Uiso 1 1 calc R . .
H28B H 0.6001 0.7289 -0.0178 0.119 Uiso 1 1 calc R . .
C29 C 0.6758(9) 0.7376(8) 0.1371(7) 0.113(3) Uani 1 1 d . . .
H29A H 0.6158 0.7694 0.1302 0.136 Uiso 1 1 calc R . .
H29B H 0.7403 0.7854 0.1581 0.136 Uiso 1 1 calc R . .
C30 C 0.6839(8) 0.6983(8) 0.2012(6) 0.095(2) Uani 1 1 d . . .
H30A H 0.7430 0.6653 0.2075 0.114 Uiso 1 1 calc R . .
H30B H 0.6968 0.7507 0.2575 0.114 Uiso 1 1 calc R . .
C31 C 0.5914(10) 0.5924(7) 0.2310(6) 0.095(3) Uani 1 1 d . . .
H31A H 0.6111 0.6448 0.2887 0.114 Uiso 1 1 calc R . .
H31B H 0.6461 0.5543 0.2332 0.114 Uiso 1 1 calc R . .
C32 C 0.4865(10) 0.5299(7) 0.2049(6) 0.093(3) Uani 1 1 d . . .
H32A H 0.4907 0.5050 0.2474 0.112 Uiso 1 1 calc R . .
H32B H 0.4314 0.5676 0.2026 0.112 Uiso 1 1 calc R . .
C33 C 0.6384(9) 0.6087(8) -0.0925(7) 0.100(3) Uani 1 1 d . . .
H33A H 0.6392 0.6302 -0.1362 0.120 Uiso 1 1 calc R . .
H33B H 0.6947 0.5730 -0.0837 0.120 Uiso 1 1 calc R . .
O4 O 0.6608(9) 0.4211(8) 0.0381(8) 0.0812(13) Uani 0.567(15) 1 d PD A 1
C34 C 0.7676(13) 0.4717(11) 0.0951(14) 0.113(3) Uani 0.567(15) 1 d PD A 1
H34A H 0.7795 0.4851 0.1548 0.136 Uiso 0.567(15) 1 calc PR A 1
H34B H 0.7831 0.5326 0.0922 0.136 Uiso 0.567(15) 1 calc PR A 1
C35 C 0.8383(12) 0.4024(11) 0.0620(13) 0.095(2) Uani 0.567(15) 1 d PD A 1
H35A H 0.8452 0.4043 0.0110 0.114 Uiso 0.567(15) 1 calc PR A 1
H35B H 0.9088 0.4169 0.1071 0.114 Uiso 0.567(15) 1 calc PR A 1
C36 C 0.7707(15) 0.3038(11) 0.0395(16) 0.113(3) Uani 0.567(15) 1 d PD A 1
H36A H 0.7725 0.2524 -0.0123 0.136 Uiso 0.567(15) 1 calc PR A 1
H36B H 0.7958 0.2859 0.0876 0.136 Uiso 0.567(15) 1 calc PR A 1
C37 C 0.6589(14) 0.3245(12) 0.0239(14) 0.095(2) Uani 0.567(15) 1 d PD A 1
H37A H 0.6109 0.2819 -0.0355 0.114 Uiso 0.567(15) 1 calc PR A 1
H37B H 0.6325 0.3116 0.0629 0.114 Uiso 0.567(15) 1 calc PR A 1
O4' O 0.6598(12) 0.4255(11) 0.0066(11) 0.0812(13) Uani 0.433(15) 1 d PD A 2
C34' C 0.7690(16) 0.4633(15) 0.0617(18) 0.113(3) Uani 0.433(15) 1 d PD A 2
H34C H 0.7767 0.5220 0.1123 0.136 Uiso 0.433(15) 1 calc PR A 2
H34D H 0.8073 0.4796 0.0307 0.136 Uiso 0.433(15) 1 calc PR A 2
C35' C 0.8165(17) 0.3873(15) 0.0911(14) 0.095(2) Uani 0.433(15) 1 d PD A 2
H35C H 0.8351 0.4082 0.1530 0.114 Uiso 0.433(15) 1 calc PR A 2
H35D H 0.8793 0.3746 0.0783 0.114 Uiso 0.433(15) 1 calc PR A 2
C36' C 0.722(2) 0.2955(13) 0.0352(19) 0.113(3) Uani 0.433(15) 1 d PD A 2
H36C H 0.7294 0.2525 -0.0177 0.136 Uiso 0.433(15) 1 calc PR A 2
H36D H 0.7167 0.2598 0.0682 0.136 Uiso 0.433(15) 1 calc PR A 2
C37' C 0.6274(16) 0.3436(17) 0.0158(18) 0.095(2) Uani 0.433(15) 1 d PD A 2
H37C H 0.5690 0.2986 -0.0375 0.114 Uiso 0.433(15) 1 calc PR A 2
H37D H 0.6026 0.3623 0.0630 0.114 Uiso 0.433(15) 1 calc PR A 2
C38 C 0.0535(8) 0.2575(6) 0.0565(6) 0.086(3) Uani 1 1 d . . .
H38A H 0.0975 0.3197 0.0742 0.104 Uiso 1 1 calc R . .
H38B H 0.0085 0.2677 0.0894 0.104 Uiso 1 1 calc R . .
C39 C 0.1822(9) 0.2278(8) 0.1625(7) 0.107(2) Uani 1 1 d . . .
H39A H 0.1368 0.2374 0.1951 0.128 Uiso 1 1 calc R . .
H39B H 0.2289 0.2897 0.1834 0.128 Uiso 1 1 calc R . .
C40 C 0.2470(9) 0.1570(8) 0.1768(7) 0.106(2) Uani 1 1 d . . .
H40A H 0.2899 0.1446 0.1420 0.127 Uiso 1 1 calc R . .
H40B H 0.2948 0.1828 0.2377 0.127 Uiso 1 1 calc R . .
C41 C 0.2332(7) -0.0013(7) 0.1679(6) 0.084(3) Uani 1 1 d . . .
H41A H 0.2839 0.0266 0.2280 0.101 Uiso 1 1 calc R . .
H41B H 0.2727 -0.0206 0.1306 0.101 Uiso 1 1 calc R . .
C42 C 0.1595(7) -0.0860(6) 0.1505(5) 0.079(2) Uani 1 1 d . . .
H42A H 0.1991 -0.1324 0.1638 0.094 Uiso 1 1 calc R . .
H42B H 0.1192 -0.0667 0.1873 0.094 Uiso 1 1 calc R . .
C43 C -0.0146(8) 0.2138(7) -0.0397(6) 0.092(3) Uani 1 1 d . . .
H43A H -0.0532 0.2603 -0.0540 0.111 Uiso 1 1 calc R . .
H43B H 0.0300 0.1964 -0.0729 0.111 Uiso 1 1 calc R . .
O8 O -0.1095(7) 0.0275(7) 0.0913(6) 0.0744(12) Uani 0.606(7) 1 d PD B 1
C44 C -0.0755(13) 0.1013(13) 0.1847(10) 0.107(2) Uani 0.606(7) 1 d PD B 1
H44A H -0.0127 0.0895 0.2221 0.128 Uiso 0.606(7) 1 calc PR B 1
H44B H -0.0591 0.1665 0.1900 0.128 Uiso 0.606(7) 1 calc PR B 1
C45 C -0.1648(13) 0.0899(13) 0.2082(10) 0.106(2) Uani 0.606(7) 1 d PD B 1
H45A H -0.2176 0.1250 0.1893 0.127 Uiso 0.606(7) 1 calc PR B 1
H45B H -0.1419 0.1114 0.2706 0.127 Uiso 0.606(7) 1 calc PR B 1
C46 C -0.2063(16) -0.0167(11) 0.1596(11) 0.107(2) Uani 0.606(7) 1 d PD B 1
H46A H -0.1564 -0.0523 0.1813 0.128 Uiso 0.606(7) 1 calc PR B 1
H46B H -0.2752 -0.0361 0.1597 0.128 Uiso 0.606(7) 1 calc PR B 1
C47 C -0.2144(13) -0.0265(13) 0.0741(10) 0.106(2) Uani 0.606(7) 1 d PD B 1
H47A H -0.2720 0.0015 0.0498 0.127 Uiso 0.606(7) 1 calc PR B 1
H47B H -0.2270 -0.0942 0.0341 0.127 Uiso 0.606(7) 1 calc PR B 1
O8' O -0.1046(10) 0.0891(12) 0.1164(10) 0.0744(12) Uani 0.394(7) 1 d PD B 2
C44' C -0.0789(17) 0.030(2) 0.1680(17) 0.107(2) Uani 0.394(7) 1 d PD B 2
H44C H -0.0776 -0.0355 0.1315 0.128 Uiso 0.394(7) 1 calc PR B 2
H44D H -0.0103 0.0598 0.2167 0.128 Uiso 0.394(7) 1 calc PR B 2
C45' C -0.1653(18) 0.031(3) 0.1984(16) 0.106(2) Uani 0.394(7) 1 d PD B 2
H45C H -0.1602 0.0941 0.2432 0.127 Uiso 0.394(7) 1 calc PR B 2
H45D H -0.1689 -0.0181 0.2194 0.127 Uiso 0.394(7) 1 calc PR B 2
C46' C -0.2557(16) 0.007(2) 0.1147(16) 0.107(2) Uani 0.394(7) 1 d PD B 2
H46C H -0.2803 -0.0629 0.0814 0.128 Uiso 0.394(7) 1 calc PR B 2
H46D H -0.3148 0.0345 0.1253 0.128 Uiso 0.394(7) 1 calc PR B 2
C47' C -0.2162(15) 0.048(2) 0.0674(14) 0.106(2) Uani 0.394(7) 1 d PD B 2
H47C H -0.2277 -0.0023 0.0103 0.127 Uiso 0.394(7) 1 calc PR B 2
H47D H -0.2541 0.0976 0.0596 0.127 Uiso 0.394(7) 1 calc PR B 2
C48 C 0.2782(11) 0.5390(8) 0.3040(9) 0.115(4) Uani 1 1 d . . .
C49 C 0.3603(9) 0.6166(8) 0.3796(7) 0.113(4) Uani 1 1 d . . .
H49A H 0.3992 0.5916 0.4193 0.135 Uiso 1 1 calc R . .
H49B H 0.3279 0.6663 0.4080 0.135 Uiso 1 1 calc R . .
H49C H 0.4084 0.6435 0.3617 0.135 Uiso 1 1 calc R . .
K1 K 0.5000 0.5000 0.0000 0.0860(8) Uani 1 2 d S . .
K2 K 0.0000 0.0000 0.0000 0.0728(7) Uani 1 2 d S . .
N1 N 0.2128(12) 0.4814(8) 0.2410(10) 0.184(6) Uani 1 1 d . . .
Ni1 Ni 0.46628(5) 0.05871(5) 0.44284(5) 0.0384(3) Uani 1 1 d . . .
O1 O 0.6618(5) 0.6621(4) 0.0559(4) 0.0835(16) Uani 1 1 d . A .
O2 O 0.5860(5) 0.6316(4) 0.1712(3) 0.0812(13) Uani 1 1 d . A .
O3 O 0.4603(5) 0.4510(4) 0.1208(3) 0.0769(15) Uani 1 1 d . . .
O5 O 0.1179(4) 0.1937(4) 0.0723(3) 0.0722(14) Uani 1 1 d . B .
O6 O 0.1767(4) 0.0687(4) 0.1524(3) 0.0744(12) Uani 1 1 d . B .
O7 O 0.0880(4) -0.1296(4) 0.0609(3) 0.0717(14) Uani 1 1 d . . .
P1 P 0.49890(11) 0.05001(11) 0.65433(10) 0.0380(4) Uani 1 1 d . . .
S1 S 0.43937(12) 0.18140(10) 0.54709(10) 0.0423(4) Uani 1 1 d . . .
S2 S 0.44925(14) -0.16493(12) 0.58243(11) 0.0525(4) Uani 1 1 d . . .
S3 S 0.66976(12) 0.04617(11) 0.58446(10) 0.0456(4) Uani 1 1 d . . .
Si1 Si 0.19974(16) 0.22463(15) 0.48062(13) 0.0576(5) Uani 1 1 d . . .
Si2 Si 0.39887(17) -0.28520(16) 0.68970(15) 0.0664(6) Uani 1 1 d . . .
Si3 Si 0.89155(15) 0.21729(18) 0.68413(17) 0.0732(6) Uani 1 1 d . . .
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C9 C1 C2 119.8(5) . .
C9 C1 P1 119.0(4) . .
C2 C1 P1 120.9(4) . .
C3 C2 C1 120.4(5) . .
C3 C2 S1 118.8(5) . .
C1 C2 S1 120.8(4) . .
C2 C3 C7 117.0(5) . .
C2 C3 Si1 122.8(5) . .
C7 C3 Si1 120.1(4) . .
Si1 C4 H4A 109.5 . .
Si1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si1 C5 H5A 109.5 . .
Si1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si1 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C3 122.1(6) . .
C8 C7 H7 119.0 . .
C3 C7 H7 119.0 . .
C7 C8 C9 120.4(6) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C8 C9 C1 120.2(6) . .
C8 C9 H9 119.9 . .
C1 C9 H9 119.9 . .
C18 C10 C11 120.1(5) . .
C18 C10 P1 126.7(5) . .
C11 C10 P1 113.1(4) . .
C10 C11 C12 120.3(6) . .
C10 C11 S2 118.3(4) . .
C12 C11 S2 121.4(5) . .
C16 C12 C11 116.7(6) . .
C16 C12 Si2 121.0(5) . .
C11 C12 Si2 122.2(5) . .
Si2 C13 H13A 109.5 . .
Si2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si2 C14 H14A 109.5 . .
Si2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si2 C15 H15A 109.5 . .
Si2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 C17 124.1(6) . .
C12 C16 H16 118.0 . .
C17 C16 H16 118.0 . .
C16 C17 C18 118.3(6) . .
C16 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
C10 C18 C17 120.4(7) . .
C10 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C27 C19 C20 120.5(5) . .
C27 C19 P1 126.6(5) . .
C20 C19 P1 112.9(4) . .
C19 C20 C21 119.7(6) . .
C19 C20 S3 120.1(4) . .
C21 C20 S3 120.2(5) . .
C25 C21 C20 116.8(6) . .
C25 C21 Si3 120.5(5) . .
C20 C21 Si3 122.6(5) . .
Si3 C22 H22A 109.5 . .
Si3 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Si3 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
Si3 C23 H23A 109.5 . .
Si3 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
Si3 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
Si3 C24 H24A 109.5 . .
Si3 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
Si3 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C21 122.4(6) . .
C26 C25 H25 118.8 . .
C21 C25 H25 118.8 . .
C27 C26 C25 120.6(7) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C26 C27 C19 119.9(7) . .
C26 C27 H27 120.0 . .
C19 C27 H27 120.0 . .
O1 C28 C33 109.4(8) . .
O1 C28 H28A 109.8 . .
C33 C28 H28A 109.8 . .
O1 C28 H28B 109.8 . .
C33 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
O1 C29 C30 110.1(9) . .
O1 C29 H29A 109.6 . .
C30 C29 H29A 109.6 . .
O1 C29 H29B 109.6 . .
C30 C29 H29B 109.6 . .
H29A C29 H29B 108.1 . .
O2 C30 C29 108.8(8) . .
O2 C30 H30A 109.9 . .
C29 C30 H30A 109.9 . .
O2 C30 H30B 109.9 . .
C29 C30 H30B 109.9 . .
H30A C30 H30B 108.3 . .
O2 C31 C32 110.8(8) . .
O2 C31 H31A 109.5 . .
C32 C31 H31A 109.5 . .
O2 C31 H31B 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 108.1 . .
O3 C32 C31 108.9(7) . .
O3 C32 H32A 109.9 . .
C31 C32 H32A 109.9 . .
O3 C32 H32B 109.9 . .
C31 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
O3 C33 C28 109.2(8) 2_665 .
O3 C33 H33A 109.8 2_665 .
C28 C33 H33A 109.8 . .
O3 C33 H33B 109.8 2_665 .
C28 C33 H33B 109.8 . .
H33A C33 H33B 108.3 . .
C37 O4 C34 105.4(11) . .
C37 O4 K1 127.6(10) . .
C34 O4 K1 125.7(9) . .
O4 C34 C35 104.9(11) . .
O4 C34 H34A 110.8 . .
C35 C34 H34A 110.8 . .
O4 C34 H34B 110.8 . .
C35 C34 H34B 110.8 . .
H34A C34 H34B 108.8 . .
C36 C35 C34 99.8(11) . .
C36 C35 H35A 111.8 . .
C34 C35 H35A 111.8 . .
C36 C35 H35B 111.8 . .
C34 C35 H35B 111.8 . .
H35A C35 H35B 109.5 . .
C37 C36 C35 102.6(10) . .
C37 C36 H36A 111.3 . .
C35 C36 H36A 111.3 . .
C37 C36 H36B 111.3 . .
C35 C36 H36B 111.3 . .
H36A C36 H36B 109.2 . .
O4 C37 C36 110.4(11) . .
O4 C37 H37A 109.6 . .
C36 C37 H37A 109.6 . .
O4 C37 H37B 109.6 . .
C36 C37 H37B 109.6 . .
H37A C37 H37B 108.1 . .
C37' O4' C34' 107.5(13) . .
C37' O4' K1 100.5(14) . .
C34' O4' K1 131.5(13) . .
O4' C34' C35' 109.6(11) . .
O4' C34' H34C 109.7 . .
C35' C34' H34C 109.7 . .
O4' C34' H34D 109.7 . .
C35' C34' H34D 109.7 . .
H34C C34' H34D 108.2 . .
C34' C35' C36' 102.4(11) . .
C34' C35' H35C 111.3 . .
C36' C35' H35C 111.3 . .
C34' C35' H35D 111.3 . .
C36' C35' H35D 111.3 . .
H35C C35' H35D 109.2 . .
C37' C36' C35' 100.4(11) . .
C37' C36' H36C 111.7 . .
C35' C36' H36C 111.7 . .
C37' C36' H36D 111.7 . .
C35' C36' H36D 111.7 . .
H36C C36' H36D 109.5 . .
O4' C37' C36' 108.6(13) . .
O4' C37' K1 53.0(11) . .
C36' C37' K1 160.1(12) . .
O4' C37' H37C 110.0 . .
C36' C37' H37C 110.0 . .
K1 C37' H37C 85.8 . .
O4' C37' H37D 110.0 . .
C36' C37' H37D 110.0 . .
K1 C37' H37D 74.5 . .
H37C C37' H37D 108.3 . .
O5 C38 C43 108.2(7) . .
O5 C38 H38A 110.1 . .
C43 C38 H38A 110.1 . .
O5 C38 H38B 110.1 . .
C43 C38 H38B 110.1 . .
H38A C38 H38B 108.4 . .
O5 C39 C40 110.2(9) . .
O5 C39 H39A 109.6 . .
C40 C39 H39A 109.6 . .
O5 C39 H39B 109.6 . .
C40 C39 H39B 109.6 . .
H39A C39 H39B 108.1 . .
O6 C40 C39 108.7(9) . .
O6 C40 H40A 109.9 . .
C39 C40 H40A 109.9 . .
O6 C40 H40B 109.9 . .
C39 C40 H40B 109.9 . .
H40A C40 H40B 108.3 . .
O6 C41 C42 110.3(7) . .
O6 C41 H41A 109.6 . .
C42 C41 H41A 109.6 . .
O6 C41 H41B 109.6 . .
C42 C41 H41B 109.6 . .
H41A C41 H41B 108.1 . .
O7 C42 C41 109.5(7) . .
O7 C42 H42A 109.8 . .
C41 C42 H42A 109.8 . .
O7 C42 H42B 109.8 . .
C41 C42 H42B 109.8 . .
H42A C42 H42B 108.2 . .
O7 C43 C38 108.3(7) 2 .
O7 C43 H43A 110.0 2 .
C38 C43 H43A 110.0 . .
O7 C43 H43B 110.0 2 .
C38 C43 H43B 110.0 . .
H43A C43 H43B 108.4 . .
C47 O8 C44 102.1(10) . .
C47 O8 K2 131.4(8) . .
C44 O8 K2 126.3(8) . .
C45 C44 O8 105.8(10) . .
C45 C44 H44A 110.6 . .
O8 C44 H44A 110.6 . .
C45 C44 H44B 110.6 . .
O8 C44 H44B 110.6 . .
H44A C44 H44B 108.7 . .
C44 C45 C46 101.3(12) . .
C44 C45 H45A 111.5 . .
C46 C45 H45A 111.5 . .
C44 C45 H45B 111.5 . .
C46 C45 H45B 111.5 . .
H45A C45 H45B 109.3 . .
C47 C46 C45 97.7(12) . .
C47 C46 H46A 112.2 . .
C45 C46 H46A 112.2 . .
C47 C46 H46B 112.2 . .
C45 C46 H46B 112.2 . .
H46A C46 H46B 109.8 . .
C46 C47 O8 104.2(11) . .
C46 C47 H47A 110.9 . .
O8 C47 H47A 110.9 . .
C46 C47 H47B 110.9 . .
O8 C47 H47B 110.9 . .
H47A C47 H47B 108.9 . .
C47' O8' C44' 99.3(15) . .
C47' O8' K2 106.1(13) . .
C44' O8' K2 97.8(12) . .
C45' C44' O8' 104.1(15) . .
C45' C44' K2 148.7(14) . .
O8' C44' K2 56.4(10) . .
C45' C44' H44C 110.9 . .
O8' C44' H44C 110.9 . .
K2 C44' H44C 63.3 . .
C45' C44' H44D 110.9 . .
O8' C44' H44D 110.9 . .
K2 C44' H44D 99.5 . .
H44C C44' H44D 109.0 . .
C44' C45' C46' 98.0(14) . .
C44' C45' H45C 112.2 . .
C46' C45' H45C 112.2 . .
C44' C45' H45D 112.2 . .
C46' C45' H45D 112.2 . .
H45C C45' H45D 109.8 . .
C47' C46' C45' 106.7(13) . .
C47' C46' H46C 110.4 . .
C45' C46' H46C 110.4 . .
C47' C46' H46D 110.4 . .
C45' C46' H46D 110.4 . .
H46C C46' H46D 108.6 . .
O8' C47' C46' 108.5(13) . .
O8' C47' H47C 110.0 . .
C46' C47' H47C 110.0 . .
O8' C47' H47D 110.0 . .
C46' C47' H47D 110.0 . .
H47C C47' H47D 108.4 . .
N1 C48 C49 175.2(14) . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O4' K1 O4' 180.000(1) 2_665 .
O4' K1 O4 166.7(3) 2_665 .
O4' K1 O4 13.3(3) . .
O4' K1 O4 13.3(3) 2_665 2_665
O4' K1 O4 166.7(3) . 2_665
O4 K1 O4 180.000(1) . 2_665
O4' K1 O2 95.0(4) 2_665 2_665
O4' K1 O2 85.0(4) . 2_665
O4 K1 O2 93.7(3) . 2_665
O4 K1 O2 86.3(3) 2_665 2_665
O4' K1 O2 85.0(4) 2_665 .
O4' K1 O2 95.0(4) . .
O4 K1 O2 86.3(3) . .
O4 K1 O2 93.7(3) 2_665 .
O2 K1 O2 180.00(18) 2_665 .
O4' K1 O3 85.1(4) 2_665 .
O4' K1 O3 94.9(4) . .
O4 K1 O3 81.8(3) . .
O4 K1 O3 98.2(3) 2_665 .
O2 K1 O3 118.58(18) 2_665 .
O2 K1 O3 61.42(18) . .
O4' K1 O3 94.9(4) 2_665 2_665
O4' K1 O3 85.1(4) . 2_665
O4 K1 O3 98.2(3) . 2_665
O4 K1 O3 81.8(3) 2_665 2_665
O2 K1 O3 61.42(18) 2_665 2_665
O2 K1 O3 118.58(18) . 2_665
O3 K1 O3 180.0(2) . 2_665
O4' K1 O1 78.3(4) 2_665 2_665
O4' K1 O1 101.7(4) . 2_665
O4 K1 O1 97.3(3) . 2_665
O4 K1 O1 82.7(3) 2_665 2_665
O2 K1 O1 60.32(18) 2_665 2_665
O2 K1 O1 119.68(18) . 2_665
O3 K1 O1 59.69(18) . 2_665
O3 K1 O1 120.31(18) 2_665 2_665
O4' K1 O1 101.7(4) 2_665 .
O4' K1 O1 78.3(4) . .
O4 K1 O1 82.7(3) . .
O4 K1 O1 97.3(3) 2_665 .
O2 K1 O1 119.68(18) 2_665 .
O2 K1 O1 60.32(18) . .
O3 K1 O1 120.31(18) . .
O3 K1 O1 59.69(18) 2_665 .
O1 K1 O1 180.0 2_665 .
O4' K1 C37' 26.5(4) 2_665 2_665
O4' K1 C37' 153.5(4) . 2_665
O4 K1 C37' 159.8(5) . 2_665
O4 K1 C37' 20.2(5) 2_665 2_665
O2 K1 C37' 98.3(5) 2_665 2_665
O2 K1 C37' 81.7(5) . 2_665
O3 K1 C37' 106.2(5) . 2_665
O3 K1 C37' 73.8(5) 2_665 2_665
O1 K1 C37' 102.8(3) 2_665 2_665
O1 K1 C37' 77.2(3) . 2_665
O4' K1 C37' 153.5(4) 2_665 .
O4' K1 C37' 26.5(4) . .
O4 K1 C37' 20.2(5) . .
O4 K1 C37' 159.8(5) 2_665 .
O2 K1 C37' 81.7(5) 2_665 .
O2 K1 C37' 98.3(5) . .
O3 K1 C37' 73.8(5) . .
O3 K1 C37' 106.2(5) 2_665 .
O1 K1 C37' 77.2(3) 2_665 .
O1 K1 C37' 102.8(3) . .
C37' K1 C37' 180.000(1) 2_665 .
O8 K2 O8 180.0(3) . 2
O8 K2 O6 87.0(2) . .
O8 K2 O6 93.0(2) 2 .
O8 K2 O6 93.0(2) . 2
O8 K2 O6 87.0(2) 2 2
O6 K2 O6 180.0 . 2
O8 K2 O7 90.0(3) . .
O8 K2 O7 90.0(3) 2 .
O6 K2 O7 60.89(16) . .
O6 K2 O7 119.11(16) 2 .
O8 K2 O7 90.0(3) . 2
O8 K2 O7 90.0(3) 2 2
O6 K2 O7 119.11(16) . 2
O6 K2 O7 60.89(16) 2 2
O7 K2 O7 180.00(11) . 2
O8 K2 O5 80.8(3) . 2
O8 K2 O5 99.2(3) 2 2
O6 K2 O5 119.46(15) . 2
O6 K2 O5 60.54(15) 2 2
O7 K2 O5 60.07(15) . 2
O7 K2 O5 119.93(15) 2 2
O8 K2 O5 99.2(3) . .
O8 K2 O5 80.8(3) 2 .
O6 K2 O5 60.54(15) . .
O6 K2 O5 119.46(15) 2 .
O7 K2 O5 119.93(15) . .
O7 K2 O5 60.07(15) 2 .
O5 K2 O5 180.00(13) 2 .
O8 K2 O8' 16.6(3) . .
O8 K2 O8' 163.4(3) 2 .
O6 K2 O8' 82.7(3) . .
O6 K2 O8' 97.3(3) 2 .
O7 K2 O8' 101.6(3) . .
O7 K2 O8' 78.4(3) 2 .
O5 K2 O8' 96.8(3) 2 .
O5 K2 O8' 83.2(3) . .
O8 K2 O8' 163.4(3) . 2
O8 K2 O8' 16.6(3) 2 2
O6 K2 O8' 97.3(3) . 2
O6 K2 O8' 82.7(3) 2 2
O7 K2 O8' 78.4(3) . 2
O7 K2 O8' 101.6(3) 2 2
O5 K2 O8' 83.2(3) 2 2
O5 K2 O8' 96.8(3) . 2
O8' K2 O8' 180.0(4) . 2
O8 K2 C44' 17.7(4) . .
O8 K2 C44' 162.3(4) 2 .
O6 K2 C44' 70.9(4) . .
O6 K2 C44' 109.1(4) 2 .
O7 K2 C44' 75.8(4) . .
O7 K2 C44' 104.2(4) 2 .
O5 K2 C44' 83.1(5) 2 .
O5 K2 C44' 96.9(5) . .
O8' K2 C44' 25.8(4) . .
O8' K2 C44' 154.2(4) 2 .
O8 K2 C44' 162.3(4) . 2
O8 K2 C44' 17.7(4) 2 2
O6 K2 C44' 109.1(4) . 2
O6 K2 C44' 70.9(4) 2 2
O7 K2 C44' 104.2(4) . 2
O7 K2 C44' 75.8(4) 2 2
O5 K2 C44' 96.9(5) 2 2
O5 K2 C44' 83.1(5) . 2
O8' K2 C44' 154.2(4) . 2
O8' K2 C44' 25.8(4) 2 2
C44' K2 C44' 180.000(1) . 2
P1 Ni1 S3 88.79(6) 2_656 2_656
P1 Ni1 S2 86.59(6) 2_656 2_656
S3 Ni1 S2 154.19(7) 2_656 2_656
P1 Ni1 S1 175.85(6) 2_656 .
S3 Ni1 S1 95.36(6) 2_656 .
S2 Ni1 S1 89.59(6) 2_656 .
C29 O1 C28 114.0(8) . .
C29 O1 K1 113.3(6) . .
C28 O1 K1 114.8(5) . .
C31 O2 C30 110.1(7) . .
C31 O2 K1 114.9(5) . .
C30 O2 K1 117.8(5) . .
C33 O3 C32 111.2(8) 2_665 .
C33 O3 K1 116.9(5) 2_665 .
C32 O3 K1 115.4(5) . .
C38 O5 C39 111.9(7) . .
C38 O5 K2 112.9(5) . .
C39 O5 K2 111.4(5) . .
C41 O6 C40 112.0(7) . .
C41 O6 K2 115.8(5) . .
C40 O6 K2 117.9(5) . .
C43 O7 C42 112.0(6) 2 .
C43 O7 K2 115.7(4) 2 .
C42 O7 K2 114.4(4) . .
C19 P1 C10 107.7(3) . .
C19 P1 C1 111.1(3) . .
C10 P1 C1 102.6(3) . .
C19 P1 Ni1 110.18(19) . 2_656
C10 P1 Ni1 105.8(2) . 2_656
C1 P1 Ni1 118.48(19) . 2_656
C2 S1 Ni1 109.16(19) . .
C11 S2 Ni1 104.0(2) . 2_656
C20 S3 Ni1 106.9(2) . 2_656
C5 Si1 C6 107.7(4) . .
C5 Si1 C3 113.3(3) . .
C6 Si1 C3 107.0(4) . .
C5 Si1 C4 108.7(4) . .
C6 Si1 C4 106.6(5) . .
C3 Si1 C4 113.2(3) . .
C14 Si2 C13 111.6(5) . .
C14 Si2 C12 110.3(4) . .
C13 Si2 C12 112.6(3) . .
C14 Si2 C15 106.3(4) . .
C13 Si2 C15 109.0(4) . .
C12 Si2 C15 106.8(4) . .
C22 Si3 C23 109.3(5) . .
C22 Si3 C21 112.2(3) . .
C23 Si3 C21 107.3(4) . .
C22 Si3 C24 109.4(5) . .
C23 Si3 C24 107.1(5) . .
C21 Si3 C24 111.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.399(8) .
C1 C2 1.413(8) .
C1 P1 1.833(5) .
C2 C3 1.405(8) .
C2 S1 1.764(6) .
C3 C7 1.440(9) .
C3 Si1 1.884(6) .
C4 Si1 1.890(8) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 Si1 1.863(8) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 Si1 1.870(8) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.353(9) .
C7 H7 0.9300 .
C8 C9 1.387(8) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C18 1.383(9) .
C10 C11 1.413(9) .
C10 P1 1.818(6) .
C11 C12 1.421(8) .
C11 S2 1.758(6) .
C12 C16 1.377(10) .
C12 Si2 1.885(7) .
C13 Si2 1.860(9) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 Si2 1.859(9) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 Si2 1.897(8) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.389(11) .
C16 H16 0.9300 .
C17 C18 1.396(9) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C27 1.389(9) .
C19 C20 1.402(8) .
C19 P1 1.812(6) .
C20 C21 1.422(9) .
C20 S3 1.756(6) .
C21 C25 1.404(10) .
C21 Si3 1.881(7) .
C22 Si3 1.853(9) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 Si3 1.871(11) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 Si3 1.883(11) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.365(11) .
C25 H25 0.9300 .
C26 C27 1.365(10) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O1 1.430(11) .
C28 C33 1.486(14) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 O1 1.413(11) .
C29 C30 1.478(15) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 O2 1.431(11) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 O2 1.412(11) .
C31 C32 1.493(14) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 O3 1.434(10) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 O3 1.394(12) 2_665
C33 H33A 0.9700 .
C33 H33B 0.9700 .
O4 C37 1.397(14) .
O4 C34 1.421(14) .
O4 K1 2.575(11) .
C34 C35 1.554(15) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.554(15) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.526(15) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
O4' C37' 1.395(16) .
O4' C34' 1.412(15) .
O4' K1 2.498(14) .
C34' C35' 1.545(16) .
C34' H34C 0.9700 .
C34' H34D 0.9700 .
C35' C36' 1.572(16) .
C35' H35C 0.9700 .
C35' H35D 0.9700 .
C36' C37' 1.525(16) .
C36' H36C 0.9700 .
C36' H36D 0.9700 .
C37' K1 3.07(2) .
C37' H37C 0.9700 .
C37' H37D 0.9700 .
C38 O5 1.395(10) .
C38 C43 1.507(12) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 O5 1.422(11) .
C39 C40 1.479(15) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 O6 1.432(12) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 O6 1.413(9) .
C41 C42 1.455(12) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 O7 1.429(9) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 O7 1.423(11) 2
C43 H43A 0.9700 .
C43 H43B 0.9700 .
O8 C47 1.482(15) .
O8 C44 1.509(14) .
O8 K2 2.514(9) .
C44 C45 1.441(15) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.485(15) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.458(15) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
O8' C47' 1.428(17) .
O8' C44' 1.509(16) .
O8' K2 2.885(15) .
C44' C45' 1.456(17) .
C44' K2 3.43(2) .
C44' H44C 0.9700 .
C44' H44D 0.9700 .
C45' C46' 1.483(16) .
C45' H45C 0.9700 .
C45' H45D 0.9700 .
C46' C47' 1.454(17) .
C46' H46C 0.9700 .
C46' H46D 0.9700 .
C47' H47C 0.9700 .
C47' H47D 0.9700 .
C48 N1 1.147(15) .
C48 C49 1.446(16) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
K1 O4' 2.498(14) 2_665
K1 O4 2.575(11) 2_665
K1 O2 2.730(5) 2_665
K1 O2 2.730(5) .
K1 O3 2.771(6) .
K1 O3 2.771(6) 2_665
K1 O1 2.827(6) 2_665
K1 O1 2.827(6) .
K1 C37' 3.07(2) 2_665
K2 O8 2.514(9) 2
K2 O6 2.734(5) .
K2 O6 2.734(5) 2
K2 O7 2.765(5) .
K2 O7 2.765(5) 2
K2 O5 2.853(5) 2
K2 O5 2.853(5) .
K2 O8' 2.885(15) 2
K2 C44' 3.43(2) 2
Ni1 P1 2.1104(16) 2_656
Ni1 S3 2.1688(16) 2_656
Ni1 S2 2.2179(17) 2_656
Ni1 S1 2.2362(16) .
O3 C33 1.394(12) 2_665
O7 C43 1.423(11) 2
P1 Ni1 2.1104(16) 2_656
S2 Ni1 2.2179(17) 2_656
S3 Ni1 2.1688(16) 2_656
