# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wf-2_sq
_database_code_depnum_ccdc_archive 'CCDC 2208033'
loop_
_audit_author_name
_audit_author_address
AuNi
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2022-09-19 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2022-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H33 Au2 Ni O2 P3 S'
_chemical_formula_sum            'C42 H33 Au2 Ni O2 P3 S'
_chemical_formula_weight         1147.30
_chemical_melting_point          ?
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'
Au Au -2.0133 8.8022 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3838(12)
_cell_length_b                   13.8890(14)
_cell_length_c                   14.7679(14)
_cell_angle_alpha                64.065(2)
_cell_angle_beta                 80.669(2)
_cell_angle_gamma                83.913(2)
_cell_volume                     2252.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5523
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.095
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5014
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0789 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.6724.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19189
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         2.123
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7164
_reflns_number_total             11118
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.532
_refine_diff_density_min         -2.058
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         11118
_refine_ls_number_restraints     528
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0731P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1535
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C27) \\sim
Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C44) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C21(H21), C26(H26),
 C25(H25), C24(H24), C23(H23), C20(H20), C19(H19), C18(H18), C17(H17), C16(H16),
  C5(H5), C6(H6), C7(H7), C32(H32), C31(H31), C30(H30), C29(H29), C28(H28),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C38(H38), C37(H37), C36(H36),
  C35(H35), C34(H34)
3.b Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C13,C14), C21(C26,C25,C24,C23,C22), C15(C20,C19,C18,C17,C16),
 C3(C4,C5,C6,C7,C8), C27(C32,C31,C30,C29,C28), C39(C40,C41,C42,C43,C44),
 C33(C38,C37,C36,C35,C34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.55027(3) 0.39163(3) 0.40762(3) 0.03478(11) Uani 1 1 d . U . . .
Au1 Au 0.42828(3) 0.35764(3) 0.65957(3) 0.03437(11) Uani 1 1 d . U . . .
Ni1 Ni 0.23414(9) 0.56957(9) 0.70631(9) 0.0315(3) Uani 1 1 d . U . . .
S1 S 0.38395(18) 0.46558(18) 0.74555(18) 0.0346(5) Uani 1 1 d . U . . .
P1 P 0.4925(2) 0.2652(2) 0.5659(2) 0.0361(5) Uani 1 1 d . U . . .
P2 P 0.1572(2) 0.5081(2) 0.6215(2) 0.0360(6) Uani 1 1 d . U . . .
P3 P 0.2527(2) 0.6429(2) 0.8039(2) 0.0396(6) Uani 1 1 d . U . . .
O1 O 0.0543(5) 0.5929(5) 0.5774(5) 0.0427(17) Uani 1 1 d . U . . .
O2 O 0.1724(6) 0.7528(6) 0.7703(5) 0.0472(18) Uani 1 1 d . U . . .
C9 C 0.6071(4) 0.1720(5) 0.6211(5) 0.0328(19) Uani 1 1 d . U . . .
C10 C 0.6030(5) 0.1145(6) 0.7257(4) 0.054(3) Uani 1 1 d G U . . .
H10 H 0.540815 0.120012 0.768176 0.065 Uiso 1 1 calc R . . . .
C11 C 0.6918(6) 0.0487(6) 0.7669(4) 0.063(3) Uani 1 1 d G U . . .
H11 H 0.689016 0.010154 0.836917 0.075 Uiso 1 1 calc R . . . .
C12 C 0.7847(5) 0.0404(6) 0.7035(5) 0.070(3) Uani 1 1 d G U . . .
H12 H 0.844112 -0.003664 0.731009 0.084 Uiso 1 1 calc R . . . .
C13 C 0.7888(5) 0.0979(6) 0.5988(5) 0.053(3) Uani 1 1 d G U . . .
H13 H 0.851008 0.092374 0.556358 0.064 Uiso 1 1 calc R . . . .
C14 C 0.7000(5) 0.1637(5) 0.5576(4) 0.043(2) Uani 1 1 d G U . . .
H14 H 0.702808 0.202233 0.487615 0.052 Uiso 1 1 calc R . . . .
C21 C 0.2234(5) 0.4083(4) 0.4892(4) 0.043(2) Uani 1 1 d . U . . .
H21 H 0.196175 0.344906 0.541131 0.052 Uiso 1 1 calc R . . . .
C26 C 0.2686(5) 0.4111(4) 0.3956(5) 0.050(3) Uani 1 1 d G U . . .
H26 H 0.271598 0.349594 0.384902 0.060 Uiso 1 1 calc R . . . .
C25 C 0.3093(5) 0.5058(6) 0.3180(4) 0.046(2) Uani 1 1 d G U . . .
H25 H 0.339489 0.507658 0.255365 0.055 Uiso 1 1 calc R . . . .
C24 C 0.3047(5) 0.5977(4) 0.3340(4) 0.049(3) Uani 1 1 d G U . . .
H24 H 0.331958 0.661033 0.282055 0.058 Uiso 1 1 calc R . . . .
C23 C 0.2596(5) 0.5949(4) 0.4276(5) 0.043(2) Uani 1 1 d G U . . .
H23 H 0.256535 0.656347 0.438283 0.051 Uiso 1 1 calc R . . . .
C22 C 0.2189(5) 0.5002(5) 0.5052(4) 0.036(2) Uani 1 1 d G U . . .
C15 C 0.3949(5) 0.1713(5) 0.5713(5) 0.038(2) Uani 1 1 d . U . . .
C20 C 0.4100(5) 0.1326(6) 0.4976(4) 0.059(3) Uani 1 1 d G U . . .
H20 H 0.469506 0.153467 0.446893 0.071 Uiso 1 1 calc R . . . .
C19 C 0.3361(6) 0.0627(5) 0.4998(5) 0.060(3) Uani 1 1 d G U . . .
H19 H 0.346195 0.036798 0.450539 0.072 Uiso 1 1 calc R . . . .
C18 C 0.2472(5) 0.0315(5) 0.5757(6) 0.058(3) Uani 1 1 d G U . . .
H18 H 0.197754 -0.015251 0.577138 0.069 Uiso 1 1 calc R . . . .
C17 C 0.2321(5) 0.0702(5) 0.6493(5) 0.056(3) Uani 1 1 d G U . . .
H17 H 0.172623 0.049368 0.700092 0.068 Uiso 1 1 calc R . . . .
C16 C 0.3060(6) 0.1401(5) 0.6472(4) 0.047(2) Uani 1 1 d G U . . .
H16 H 0.295933 0.166038 0.696448 0.057 Uiso 1 1 calc R . . . .
C3 C 0.1147(4) 0.6745(4) 0.6718(5) 0.033(2) Uani 1 1 d . U . . .
C4 C 0.1025(5) 0.7529(5) 0.7077(5) 0.041(2) Uani 1 1 d G U . . .
C5 C 0.0188(5) 0.8311(5) 0.6802(5) 0.050(3) Uani 1 1 d G U . . .
H5 H 0.010676 0.883540 0.704206 0.060 Uiso 1 1 calc R . . . .
C6 C -0.0528(5) 0.8310(5) 0.6168(6) 0.055(3) Uani 1 1 d G U . . .
H6 H -0.108783 0.883323 0.598442 0.066 Uiso 1 1 calc R . . . .
C7 C -0.0406(5) 0.7526(5) 0.5809(5) 0.045(2) Uani 1 1 d G U . . .
H7 H -0.088511 0.752525 0.538549 0.054 Uiso 1 1 calc R . . . .
C8 C 0.0431(5) 0.6744(4) 0.6084(5) 0.038(2) Uani 1 1 d G U . . .
C27 C 0.0911(6) 0.3812(5) 0.6971(5) 0.044(2) Uani 1 1 d . U . . .
C32 C 0.0008(6) 0.3573(6) 0.6668(5) 0.060(3) Uani 1 1 d G U . . .
H32 H -0.028347 0.407666 0.609407 0.072 Uiso 1 1 calc R . . . .
C31 C -0.0460(6) 0.2582(7) 0.7223(7) 0.078(4) Uani 1 1 d G U . . .
H31 H -0.106494 0.242197 0.702088 0.093 Uiso 1 1 calc R . . . .
C30 C -0.0025(7) 0.1829(5) 0.8081(6) 0.080(4) Uani 1 1 d G U . . .
H30 H -0.033820 0.116562 0.845265 0.095 Uiso 1 1 calc R . . . .
C29 C 0.0879(7) 0.2068(6) 0.8384(5) 0.096(5) Uani 1 1 d G U . . .
H29 H 0.117001 0.156395 0.895762 0.115 Uiso 1 1 calc R . . . .
C28 C 0.1347(6) 0.3059(6) 0.7828(6) 0.061(3) Uani 1 1 d G U . . .
H28 H 0.195150 0.321864 0.803082 0.073 Uiso 1 1 calc R . . . .
C39 C 0.3804(4) 0.6949(5) 0.8065(5) 0.041(2) Uani 1 1 d . U . . .
C40 C 0.4622(6) 0.6221(4) 0.8537(5) 0.055(3) Uani 1 1 d G U . . .
H40 H 0.448965 0.549288 0.887394 0.067 Uiso 1 1 calc R . . . .
C41 C 0.5639(5) 0.6580(6) 0.8506(6) 0.067(3) Uani 1 1 d G U . . .
H41 H 0.618707 0.609302 0.882183 0.080 Uiso 1 1 calc R . . . .
C42 C 0.5838(5) 0.7668(7) 0.8002(6) 0.070(4) Uani 1 1 d G U . . .
H42 H 0.651796 0.790836 0.798133 0.084 Uiso 1 1 calc R . . . .
C43 C 0.5019(7) 0.8396(5) 0.7530(6) 0.071(4) Uani 1 1 d G U . . .
H43 H 0.515144 0.912355 0.719291 0.085 Uiso 1 1 calc R . . . .
C44 C 0.4002(6) 0.8036(5) 0.7561(5) 0.053(3) Uani 1 1 d G U . . .
H44 H 0.345402 0.852342 0.724500 0.064 Uiso 1 1 calc R . . . .
C33 C 0.2034(7) 0.5631(7) 0.9379(5) 0.049(3) Uani 1 1 d . U . . .
C38 C 0.1919(8) 0.6095(6) 1.0055(7) 0.089(4) Uani 1 1 d G U . . .
H38 H 0.211469 0.679848 0.983091 0.107 Uiso 1 1 calc R . . . .
C37 C 0.1511(8) 0.5507(9) 1.1068(6) 0.095(5) Uani 1 1 d G U . . .
H37 H 0.143385 0.581698 1.152068 0.114 Uiso 1 1 calc R . . . .
C36 C 0.1218(8) 0.4455(8) 1.1403(5) 0.088(4) Uani 1 1 d G U . . .
H36 H 0.094536 0.406135 1.208070 0.106 Uiso 1 1 calc R . . . .
C35 C 0.1334(8) 0.3991(6) 1.0726(7) 0.107(5) Uani 1 1 d G U . . .
H35 H 0.113771 0.328720 1.095094 0.128 Uiso 1 1 calc R . . . .
C34 C 0.1741(8) 0.4579(7) 0.9714(6) 0.085(4) Uani 1 1 d G U . . .
H34 H 0.181856 0.426868 0.926116 0.102 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
Au2 Au1 3.2048(6) 2_666 ?
Au2 Ni1 2.8817(13) 2_666 ?
Au2 S1 2.353(3) 2_666 ?
Au2 P1 2.278(3) . ?
Au1 S1 2.329(2) . ?
Au1 P1 2.275(2) . ?
Ni1 S1 2.216(2) . ?
Ni1 P2 2.169(3) . ?
Ni1 P3 2.147(3) . ?
Ni1 C3 1.926(4) . ?
P1 C9 1.849(5) . ?
P1 C15 1.838(5) . ?
P2 O1 1.648(6) . ?
P2 C22 1.807(5) . ?
P2 C27 1.819(6) . ?
P3 O2 1.656(7) . ?
P3 C39 1.818(6) . ?
P3 C33 1.830(7) . ?
O1 C8 1.382(7) . ?
O2 C4 1.364(7) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C21 C26 1.3900 . ?
C21 C22 1.3900 . ?
C26 C25 1.3900 . ?
C25 C24 1.3900 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C15 C20 1.3900 . ?
C15 C16 1.3900 . ?
C20 C19 1.3900 . ?
C19 C18 1.3900 . ?
C18 C17 1.3900 . ?
C17 C16 1.3900 . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C27 C32 1.3900 . ?
C27 C28 1.3900 . ?
C32 C31 1.3900 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C29 C28 1.3900 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C33 C38 1.3900 . ?
C33 C34 1.3900 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?

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
Ni1 Au2 Au1 77.76(2) 2_666 2_666 ?
S1 Au2 Au1 46.50(5) 2_666 2_666 ?
S1 Au2 Ni1 48.82(6) 2_666 2_666 ?
P1 Au2 Au1 127.05(6) . 2_666 ?
P1 Au2 Ni1 130.65(7) . 2_666 ?
P1 Au2 S1 172.83(8) . 2_666 ?
S1 Au1 Au2 47.11(6) . 2_666 ?
P1 Au1 Au2 126.78(7) . 2_666 ?
P1 Au1 S1 172.20(9) . . ?
S1 Ni1 Au2 53.03(7) . 2_666 ?
P2 Ni1 Au2 100.53(8) . 2_666 ?
P2 Ni1 S1 104.14(9) . . ?
P3 Ni1 Au2 97.52(9) . 2_666 ?
P3 Ni1 S1 92.90(10) . . ?
P3 Ni1 P2 160.35(11) . . ?
C3 Ni1 Au2 122.6(2) . 2_666 ?
C3 Ni1 S1 172.5(2) . . ?
C3 Ni1 P2 82.27(18) . . ?
C3 Ni1 P3 81.49(18) . . ?
Au1 S1 Au2 86.39(8) . 2_666 ?
Ni1 S1 Au2 78.15(8) . 2_666 ?
Ni1 S1 Au1 114.74(10) . . ?
Au1 P1 Au2 105.54(10) . . ?
C9 P1 Au2 110.7(2) . . ?
C9 P1 Au1 110.5(2) . . ?
C15 P1 Au2 115.5(2) . . ?
C15 P1 Au1 113.7(2) . . ?
C15 P1 C9 100.9(3) . . ?
O1 P2 Ni1 105.9(2) . . ?
O1 P2 C22 98.8(3) . . ?
O1 P2 C27 103.4(4) . . ?
C22 P2 Ni1 125.4(2) . . ?
C22 P2 C27 104.9(3) . . ?
C27 P2 Ni1 115.2(3) . . ?
O2 P3 Ni1 106.8(3) . . ?
O2 P3 C39 101.0(4) . . ?
O2 P3 C33 104.5(4) . . ?
C39 P3 Ni1 124.0(3) . . ?
C39 P3 C33 104.2(4) . . ?
C33 P3 Ni1 114.1(3) . . ?
C8 O1 P2 112.6(4) . . ?
C4 O2 P3 110.3(5) . . ?
C10 C9 P1 120.3(4) . . ?
C10 C9 C14 120.0 . . ?
C14 C9 P1 119.6(4) . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C9 120.0 . . ?
C26 C21 C22 120.0 . . ?
C21 C26 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C24 C23 C22 120.0 . . ?
C21 C22 P2 124.1(4) . . ?
C23 C22 P2 115.8(4) . . ?
C23 C22 C21 120.0 . . ?
C20 C15 P1 119.3(4) . . ?
C20 C15 C16 120.0 . . ?
C16 C15 P1 120.7(4) . . ?
C15 C20 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C4 C3 Ni1 119.7(3) . . ?
C4 C3 C8 120.0 . . ?
C8 C3 Ni1 120.3(3) . . ?
O2 C4 C3 120.1(5) . . ?
O2 C4 C5 119.9(5) . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C8 120.0 . . ?
O1 C8 C3 118.7(4) . . ?
O1 C8 C7 121.2(4) . . ?
C7 C8 C3 120.0 . . ?
C32 C27 P2 120.3(4) . . ?
C32 C27 C28 120.0 . . ?
C28 C27 P2 119.6(4) . . ?
C27 C32 C31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C31 C30 C29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C28 C27 120.0 . . ?
C40 C39 P3 118.2(4) . . ?
C40 C39 C44 120.0 . . ?
C44 C39 P3 121.6(4) . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C38 C33 P3 119.5(5) . . ?
C38 C33 C34 120.0 . . ?
C34 C33 P3 120.4(5) . . ?
C33 C38 C37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C35 C36 C37 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C34 C33 120.0 . . ?

_platon_squeeze_details          ?
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
_platon_squeeze_void_content
1 -0.003 0.000 0.000 470 133 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nipcp-tbbt
_database_code_depnum_ccdc_archive 'CCDC 2208034'
loop_
_audit_author_name
_audit_author_address
NiTBBTPCP
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2022-09-19 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2022-08-16
_audit_creation_method           
; 
Olex2 1.5 
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 Ni O2 P2 S'
_chemical_formula_sum            'C40 H36 Ni O2 P2 S'
_chemical_formula_weight         701.40
_chemical_melting_point          ?
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'
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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   39.250(5)
_cell_length_b                   9.8991(14)
_cell_length_c                   17.585(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.559(4)
_cell_angle_gamma                90
_cell_volume                     6825.7(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.216
_cell_measurement_theta_min      2.305
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1384 before and 0.0574 after correction. 
The Ratio of minimum to maximum transmission is 0.8687. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52201
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11461
_reflns_number_total             16962
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         16962
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+25.8772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1947
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 P008-C00R \\sim P008-C1 
 with sigma of 0.02 
 C01R-C024 \\sim C10-C6 
 with sigma of 0.02 
 C00R-C02C \\sim C1-C2 
 with sigma of 0.02 
 C027-C02K \\sim C9-C02L 
 with sigma of 0.04 
 C00R-C02G \\sim C1-C5 
 with sigma of 0.02 
 C02E-C02K \\sim C8-C02L 
 with sigma of 0.02 
 C022-C02H \\sim C0-C4 
 with sigma of 0.02 
 C01R-C02J \\sim C10-C7 
 with sigma of 0.04 
 C022-C02I \\sim C0-C3 
 with sigma of 0.02 
 C024-C02J \\sim C6-C7 
 with sigma of 0.02 
 C02C-C02I \\sim C2-C3 
 with sigma of 0.02 
 C02J-C02K \\sim C7-C02L 
 with sigma of 0.02 
 C02G-C02H \\sim C5-C4 
 with sigma of 0.02 
 P008-C02J \\sim P008-C7 
 with sigma of 0.04 
 C024-C02K \\sim C6-C02L 
 with sigma of 0.04 
 C02E-C02J \\sim C8-C7 
 with sigma of 0.04 
 P008-C02C \\sim P008-C2 
 with sigma of 0.04 
 P008-C02G \\sim P008-C5 
 with sigma of 0.04 
 C01R-C027 \\sim C10-C9 
 with sigma of 0.02 
 C00R-C02H \\sim C1-C4 
 with sigma of 0.04 
 C027-C02E \\sim C9-C8 
 with sigma of 0.02 
 C00R-C02I \\sim C1-C3 
 with sigma of 0.04 
 C022-C02C \\sim C0-C2 
 with sigma of 0.04 
 P008-C01R \\sim P008-C10 
 with sigma of 0.04 
 C022-C02G \\sim C0-C5 
 with sigma of 0.04 
 C01R-C02E \\sim C10-C8 
 with sigma of 0.04 
 C024-C027 \\sim C6-C9 
 with sigma of 0.04 
 C02C-C02G \\sim C2-C5 
 with sigma of 0.04 
 C02H-C02I \\sim C4-C3 
 with sigma of 0.04 
 P008-C024 \\sim P008-C6 
 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
Uanis(C00R) = Uanis(C022) = Uanis(C02C) = Uanis(C02G) = Uanis(C02H) = 
Uanis(C02I) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C0) = Uanis(C4) = 
Uanis(C5) = Uanis(C01R) = Uanis(C024) = Uanis(C027) = Uanis(C02E) = Uanis(C02J) 
= Uanis(C02K) = Uanis(C6) = Uanis(C7) = Uanis(C02L) = Uanis(C8) = Uanis(C9) = 
Uanis(C10) 
4. Others 
 Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=Sof(C0)=Sof(H0)=Sof(C3)=Sof(H3)=Sof(C2)= 
 Sof(H2)=Sof(C1)=1-FVAR(1) 
 Sof(C00R)=Sof(C022)=Sof(H022)=Sof(C02C)=Sof(H02E)=Sof(C02G)=Sof(H02M)= 
 Sof(C02H)=Sof(H02N)=Sof(C02I)=Sof(H02O)=FVAR(1) 
 Sof(C6)=Sof(C7)=Sof(H7)=Sof(C02L)=Sof(H02R)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)= 
 Sof(C10)=Sof(H10)=1-FVAR(2) 
 Sof(C01R)=Sof(H01R)=Sof(C024)=Sof(C027)=Sof(H027)=Sof(C02E)=Sof(H02I)= 
 Sof(C02J)=Sof(H02P)=Sof(C02K)=Sof(H02Q)=FVAR(2) 
5.a Aromatic/amide H refined with riding coordinates: 
 C00K(H00K), C00M(H00M), C00P(H00P), C00Q(H00Q), C00T(H00T), C00V(H00V), 
 C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013), 
 C014(H014), C016(H016), C017(H017), C018(H018), C019(H019), C01B(H01B), 
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), 
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O), 
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01U(H01U), C01V(H01V), 
 C01W(H01W), C01X(H01X), C01Y(H01Y), C020(H020), C022(H022), C025(H025), 
 C026(H026), C027(H027), C028(H028), C029(H029), C02B(H02D), C02C(H02E), 
 C02E(H02I), C02G(H02M), C02H(H02N), C02I(H02O), C02J(H02P), C02K(H02Q), C5(H5), 
  C4(H4), C0(H0), C3(H3), C2(H2), C7(H7), C02L(H02R), C8(H8), C9(H9), C10(H10) 
5.b Fitted hexagon refined as free rotating group: 
 C5(C4,C0,C3,C2,C1) 
5.c Idealised Me refined as rotating group: 
 C01S(H01A,H01N,H01S), C01Z(H01Z,H,HA), C023(H02S,H02T,H02U), C02A(H02A,H02B, 
 H02C), C02D(H02F,H02G,H02H), C02F(H02J,H02K,H02L) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.39634(2) 0.89022(6) 0.64830(3) 0.02681(14) Uani 1 1 d . . . . .
Ni02 Ni 0.10243(2) 0.08786(7) 0.59562(3) 0.03456(16) Uani 1 1 d . . . . .
P003 P 0.36709(3) 0.75423(13) 0.71314(6) 0.0312(3) Uani 1 1 d . . . . .
S004 S 0.36652(3) 1.07172(13) 0.67853(6) 0.0365(3) Uani 1 1 d . . . . .
P005 P 0.43550(3) 0.98000(13) 0.58291(6) 0.0305(3) Uani 1 1 d . . . . .
P006 P 0.13834(3) 0.20562(14) 0.53677(7) 0.0354(3) Uani 1 1 d . . . . .
S007 S 0.12498(4) -0.11443(15) 0.57179(8) 0.0477(3) Uani 1 1 d . . . . .
P008 P 0.05981(4) 0.02110(16) 0.65716(8) 0.0463(4) Uani 1 1 d D . . . .
O009 O 0.45776(8) 0.8530(3) 0.54945(18) 0.0384(8) Uani 1 1 d . . . . .
O00A O 0.38609(9) 0.6060(3) 0.70996(19) 0.0398(8) Uani 1 1 d . . . . .
O00B O 0.12732(9) 0.3656(4) 0.5467(2) 0.0456(9) Uani 1 1 d . . . . .
O00C O 0.03771(11) 0.1562(5) 0.6770(2) 0.0705(14) Uani 1 1 d . . . . .
C00D C 0.42645(11) 1.0751(5) 0.4970(2) 0.0300(9) Uani 1 1 d . . . . .
C00E C 0.34844(11) 1.1251(5) 0.5893(2) 0.0300(9) Uani 1 1 d . . . . .
C00F C 0.36476(12) 0.7869(5) 0.8141(2) 0.0336(10) Uani 1 1 d . . . . .
C00G C 0.44960(11) 0.7330(5) 0.5837(2) 0.0311(10) Uani 1 1 d . . . . .
C00H C 0.41358(13) 0.6080(5) 0.6637(3) 0.0384(11) Uani 1 1 d . . . . .
C00I C 0.42151(11) 0.7326(5) 0.6299(2) 0.0286(9) Uani 1 1 d . . . . .
C00J C 0.46770(12) 1.0741(5) 0.6366(3) 0.0334(10) Uani 1 1 d . . . . .
C00K C 0.32820(13) 1.0377(5) 0.5445(3) 0.0380(11) Uani 1 1 d . . . . .
H00K H 0.324928 0.949211 0.560283 0.046 Uiso 1 1 calc R U . . .
C00L C 0.31630(11) 1.2131(5) 0.4497(3) 0.0350(10) Uani 1 1 d . . . . .
C00M C 0.46957(13) 0.6200(5) 0.5724(3) 0.0366(11) Uani 1 1 d . . . . .
H00M H 0.488327 0.623697 0.541986 0.044 Uiso 1 1 calc R U . . .
C00N C 0.09715(13) 0.3773(5) 0.5838(2) 0.0370(11) Uani 1 1 d . . . . .
C00O C 0.08297(12) 0.2600(5) 0.6117(3) 0.0381(11) Uani 1 1 d . . . . .
C00P C 0.33783(13) 0.7412(5) 0.8565(3) 0.0372(11) Uani 1 1 d . . . . .
H00P H 0.319853 0.693861 0.832831 0.045 Uiso 1 1 calc R U . . .
C00Q C 0.31292(13) 1.0825(5) 0.4764(3) 0.0400(11) Uani 1 1 d . . . . .
H00Q H 0.299788 1.021817 0.447262 0.048 Uiso 1 1 calc R U . . .
C00R C 0.0706(3) -0.0516(12) 0.7503(6) 0.0528(6) Uani 0.511(7) 1 d D . P A 1
C00S C 0.13874(13) 0.1842(5) 0.4346(3) 0.0384(11) Uani 1 1 d . . . . .
C00T C 0.46051(14) 0.5006(5) 0.6083(3) 0.0471(13) Uani 1 1 d . . . . .
H00T H 0.473575 0.423534 0.601481 0.057 Uiso 1 1 calc R U . . .
C00U C 0.32419(12) 0.7129(5) 0.6788(3) 0.0379(11) Uani 1 1 d . . . . .
C00V C 0.43282(14) 0.4929(5) 0.6537(3) 0.0426(12) Uani 1 1 d . . . . .
H00V H 0.427207 0.412123 0.677059 0.051 Uiso 1 1 calc R U . . .
C00W C 0.35280(13) 1.2554(5) 0.5622(3) 0.0428(12) Uani 1 1 d . . . . .
H00W H 0.366627 1.315466 0.590037 0.051 Uiso 1 1 calc R U . . .
C00X C 0.18245(12) 0.2076(5) 0.5692(3) 0.0377(11) Uani 1 1 d . . . . .
C00Y C 0.51638(13) 1.2273(6) 0.7172(3) 0.0462(13) Uani 1 1 d . . . . .
H00Y H 0.532719 1.278431 0.744106 0.055 Uiso 1 1 calc R U . . .
C00Z C 0.08248(15) 0.5030(5) 0.5927(3) 0.0457(13) Uani 1 1 d . . . . .
H00Z H 0.092846 0.580737 0.575058 0.055 Uiso 1 1 calc R U . . .
C010 C 0.36463(15) 0.8361(6) 0.9697(3) 0.0483(14) Uani 1 1 d . . . . .
H010 H 0.364545 0.852777 1.021711 0.058 Uiso 1 1 calc R U . . .
C011 C 0.29771(13) 1.2587(6) 0.3762(3) 0.0419(12) Uani 1 1 d . . . . .
C012 C 0.40457(13) 1.0170(5) 0.4416(3) 0.0391(11) Uani 1 1 d . . . . .
H012 H 0.395577 0.931518 0.449616 0.047 Uiso 1 1 calc R U . . .
C013 C 0.45939(13) 1.1467(5) 0.7007(3) 0.0407(11) Uani 1 1 d . . . . .
H013 H 0.437263 1.143441 0.717487 0.049 Uiso 1 1 calc R U . . .
C014 C 0.33701(13) 1.2973(5) 0.4946(3) 0.0442(12) Uani 1 1 d . . . . .
H014 H 0.340380 1.385652 0.478509 0.053 Uiso 1 1 calc R U . . .
C015 C 0.14970(12) -0.1522(5) 0.6550(3) 0.0395(11) Uani 1 1 d . . . . .
C016 C 0.43947(14) 1.2022(6) 0.4838(3) 0.0462(13) Uani 1 1 d . . . . .
H016 H 0.454266 1.242121 0.519958 0.055 Uiso 1 1 calc R U . . .
C017 C 0.33796(14) 0.7667(6) 0.9343(3) 0.0433(12) Uani 1 1 d . . . . .
H017 H 0.319969 0.736688 0.962502 0.052 Uiso 1 1 calc R U . . .
C018 C 0.16205(15) -0.2833(6) 0.6662(4) 0.0540(14) Uani 1 1 d . . . . .
H018 H 0.157613 -0.349406 0.629494 0.065 Uiso 1 1 calc R U . . .
C019 C 0.40887(14) 1.2116(6) 0.3629(3) 0.0460(13) Uani 1 1 d . . . . .
H019 H 0.402854 1.257599 0.318121 0.055 Uiso 1 1 calc R U . . .
C01A C 0.05233(15) 0.2734(6) 0.6493(3) 0.0485(14) Uani 1 1 d . . . . .
C01B C 0.43060(16) 1.2706(6) 0.4169(3) 0.0559(15) Uani 1 1 d . . . . .
H01B H 0.439347 1.356354 0.408523 0.067 Uiso 1 1 calc R U . . .
C01C C 0.29795(13) 0.8028(6) 0.6880(3) 0.0466(13) Uani 1 1 d . . . . .
H01C H 0.302043 0.883757 0.713707 0.056 Uiso 1 1 calc R U . . .
C01D C 0.39124(13) 0.8585(6) 0.8500(3) 0.0417(12) Uani 1 1 d . . . . .
H01D H 0.408907 0.891583 0.821779 0.050 Uiso 1 1 calc R U . . .
C01E C 0.31817(15) 0.5947(6) 0.6380(3) 0.0525(15) Uani 1 1 d . . . . .
H01E H 0.335959 0.534575 0.631026 0.063 Uiso 1 1 calc R U . . .
C01F C 0.19585(14) 0.3108(6) 0.6151(3) 0.0485(13) Uani 1 1 d . . . . .
H01F H 0.182465 0.384724 0.627081 0.058 Uiso 1 1 calc R U . . .
C01G C 0.50120(13) 1.0770(7) 0.6147(3) 0.0558(16) Uani 1 1 d . . . . .
H01G H 0.507652 1.026359 0.573215 0.067 Uiso 1 1 calc R U . . .
C01H C 0.48389(14) 1.2241(6) 0.7401(3) 0.0462(13) Uani 1 1 d . . . . .
H01H H 0.477958 1.273902 0.782296 0.055 Uiso 1 1 calc R U . . .
C01I C 0.05154(16) 0.5097(6) 0.6291(3) 0.0540(16) Uani 1 1 d . . . . .
H01I H 0.041044 0.593132 0.634506 0.065 Uiso 1 1 calc R U . . .
C01J C 0.39617(14) 1.0850(6) 0.3753(3) 0.0482(13) Uani 1 1 d . . . . .
H01J H 0.381734 1.044710 0.338555 0.058 Uiso 1 1 calc R U . . .
C01K C 0.20305(14) 0.0978(6) 0.5518(3) 0.0493(13) Uani 1 1 d . . . . .
H01K H 0.194184 0.027825 0.521648 0.059 Uiso 1 1 calc R U . . .
C01L C 0.18107(15) -0.3144(6) 0.7328(4) 0.0582(16) Uani 1 1 d . . . . .
H01L H 0.188876 -0.402484 0.739640 0.070 Uiso 1 1 calc R U . . .
C01M C 0.15868(17) -0.0563(6) 0.7099(3) 0.0568(16) Uani 1 1 d . . . . .
H01M H 0.151672 0.032624 0.702518 0.068 Uiso 1 1 calc R U . . .
C01N C 0.18884(13) -0.2204(6) 0.7889(3) 0.0462(13) Uani 1 1 d . . . . .
C01O C 0.03634(17) 0.3971(7) 0.6570(3) 0.0575(17) Uani 1 1 d . . . . .
H01O H 0.015668 0.403360 0.680625 0.069 Uiso 1 1 calc R U . . .
C01P C 0.52518(14) 1.1561(8) 0.6551(4) 0.0653(19) Uani 1 1 d . . . . .
H01P H 0.547454 1.160155 0.639330 0.078 Uiso 1 1 calc R U . . .
C01Q C 0.39141(15) 0.8810(6) 0.9284(3) 0.0517(14) Uani 1 1 d . . . . .
H01Q H 0.409588 0.926153 0.952737 0.062 Uiso 1 1 calc R U . . .
C01R C 0.0316(5) -0.134(3) 0.5468(9) 0.0528(6) Uani 0.402(7) 1 d D . P A 1
H01R H 0.052532 -0.129396 0.524036 0.063 Uiso 0.402(7) 1 calc R U P A 1
C01S C 0.25931(14) 1.2590(7) 0.3890(4) 0.0567(16) Uani 1 1 d . . . . .
H01A H 0.247142 1.287332 0.343162 0.085 Uiso 1 1 calc R U . . .
H01N H 0.254598 1.320333 0.429496 0.085 Uiso 1 1 calc R U . . .
H01S H 0.252160 1.169696 0.402288 0.085 Uiso 1 1 calc R U . . .
C01T C 0.17761(17) -0.0893(6) 0.7747(3) 0.0595(16) Uani 1 1 d . . . . .
H01T H 0.183089 -0.022064 0.810047 0.071 Uiso 1 1 calc R U . . .
C01U C 0.16455(16) 0.2395(7) 0.3909(3) 0.0578(16) Uani 1 1 d . . . . .
H01U H 0.182221 0.288502 0.414634 0.069 Uiso 1 1 calc R U . . .
C01V C 0.26510(15) 0.7723(7) 0.6587(4) 0.0601(17) Uani 1 1 d . . . . .
H01V H 0.247094 0.830855 0.666884 0.072 Uiso 1 1 calc R U . . .
C01W C 0.22963(15) 0.3021(7) 0.6431(3) 0.0604(17) Uani 1 1 d . . . . .
H01W H 0.238763 0.369697 0.674575 0.072 Uiso 1 1 calc R U . . .
C01X C 0.23671(14) 0.0930(7) 0.5792(3) 0.0536(15) Uani 1 1 d . . . . .
H01X H 0.250552 0.020655 0.566887 0.064 Uiso 1 1 calc R U . . .
C01Y C 0.13738(19) 0.1500(8) 0.2785(3) 0.0692(19) Uani 1 1 d . . . . .
H01Y H 0.135652 0.143245 0.225734 0.083 Uiso 1 1 calc R U . . .
C01Z C 0.30529(18) 1.1632(7) 0.3101(3) 0.0637(18) Uani 1 1 d . . . . .
H01Z H 0.299357 1.072412 0.323402 0.096 Uiso 1 1 calc R U . . .
H H 0.329128 1.167356 0.300215 0.096 Uiso 1 1 calc R U . . .
HA H 0.292122 1.190229 0.265336 0.096 Uiso 1 1 calc R U . . .
C020 C 0.1154(2) 0.1059(8) 0.3975(4) 0.076(2) Uani 1 1 d . . . . .
H020 H 0.099427 0.060404 0.425543 0.091 Uiso 1 1 calc R U . . .
C021 C 0.20911(15) -0.2529(7) 0.8641(4) 0.0597(17) Uani 1 1 d . . . . .
C022 C 0.0912(3) -0.1623(12) 0.8907(6) 0.0528(6) Uani 0.511(7) 1 d D . P A 1
H022 H 0.088408 -0.196014 0.939398 0.063 Uiso 0.511(7) 1 calc R U P A 1
C023 C 0.30769(16) 1.4016(6) 0.3528(4) 0.0591(16) Uani 1 1 d . . . . .
H02S H 0.295196 1.426046 0.306702 0.089 Uiso 1 1 calc R U . . .
H02T H 0.331697 1.404526 0.344633 0.089 Uiso 1 1 calc R U . . .
H02U H 0.302444 1.463907 0.392464 0.089 Uiso 1 1 calc R U . . .
C024 C 0.0266(3) -0.0691(19) 0.6134(9) 0.0528(6) Uani 0.402(7) 1 d D . P A 1
C025 C 0.25959(18) 0.6554(9) 0.6178(4) 0.072(2) Uani 1 1 d . . . . .
H025 H 0.237948 0.636513 0.596832 0.086 Uiso 1 1 calc R U . . .
C026 C 0.24932(15) 0.1942(8) 0.6241(4) 0.0628(18) Uani 1 1 d . . . . .
H026 H 0.271893 0.190139 0.642466 0.075 Uiso 1 1 calc R U . . .
C027 C 0.0050(4) -0.2084(19) 0.5136(8) 0.0528(6) Uani 0.402(7) 1 d D . P A 1
H027 H 0.007449 -0.253105 0.467624 0.063 Uiso 0.402(7) 1 calc R U P A 1
C028 C 0.28597(19) 0.5658(8) 0.6076(4) 0.072(2) Uani 1 1 d . . . . .
H028 H 0.282054 0.486323 0.580445 0.086 Uiso 1 1 calc R U . . .
C029 C 0.16372(19) 0.2209(8) 0.3116(4) 0.072(2) Uani 1 1 d . . . . .
H029 H 0.180787 0.256369 0.282492 0.087 Uiso 1 1 calc R U . . .
C02A C 0.23864(18) -0.1574(8) 0.8773(4) 0.080(2) Uani 1 1 d . . . . .
H02A H 0.251029 -0.150143 0.831603 0.120 Uiso 1 1 calc R U . . .
H02B H 0.253493 -0.191156 0.917780 0.120 Uiso 1 1 calc R U . . .
H02C H 0.230236 -0.069981 0.890862 0.120 Uiso 1 1 calc R U . . .
C02B C 0.1142(2) 0.0906(9) 0.3189(4) 0.084(2) Uani 1 1 d . . . . .
H02D H 0.097183 0.038655 0.294944 0.100 Uiso 1 1 calc R U . . .
C02C C 0.0793(3) -0.1853(12) 0.7586(6) 0.0528(6) Uani 0.511(7) 1 d D . P A 1
H02E H 0.078967 -0.241783 0.716327 0.063 Uiso 0.511(7) 1 calc R U P A 1
C02D C 0.18556(19) -0.2483(11) 0.9277(4) 0.098(3) Uani 1 1 d . . . . .
H02F H 0.179166 -0.156372 0.937006 0.147 Uiso 1 1 calc R U . . .
H02G H 0.196752 -0.285115 0.972779 0.147 Uiso 1 1 calc R U . . .
H02H H 0.165539 -0.300500 0.914636 0.147 Uiso 1 1 calc R U . . .
C02E C -0.0245(4) -0.2141(17) 0.5494(7) 0.0528(6) Uani 0.402(7) 1 d D . P A 1
H02I H -0.041860 -0.268582 0.528914 0.063 Uiso 0.402(7) 1 calc R U P A 1
C02F C 0.2248(2) -0.3942(9) 0.8616(5) 0.106(3) Uani 1 1 d . . . . .
H02J H 0.207057 -0.459657 0.851824 0.159 Uiso 1 1 calc R U . . .
H02K H 0.236371 -0.413678 0.909563 0.159 Uiso 1 1 calc R U . . .
H02L H 0.240717 -0.398098 0.821812 0.159 Uiso 1 1 calc R U . . .
C02G C 0.0894(3) 0.0213(12) 0.8058(6) 0.0528(6) Uani 0.511(7) 1 d D . P A 1
H02M H 0.096290 0.108989 0.795190 0.063 Uiso 0.511(7) 1 calc R U P A 1
C02H C 0.0981(3) -0.0347(12) 0.8770(6) 0.0528(6) Uani 0.511(7) 1 d D . P A 1
H02N H 0.108724 0.018266 0.914751 0.063 Uiso 0.511(7) 1 calc R U P A 1
C02I C 0.0887(3) -0.2365(12) 0.8300(5) 0.0528(6) Uani 0.511(7) 1 d D . P A 1
H02O H 0.093371 -0.328316 0.834477 0.063 Uiso 0.511(7) 1 calc R U P A 1
C02J C -0.0051(3) -0.0623(17) 0.6468(7) 0.0528(6) Uani 0.402(7) 1 d D . P A 1
H02P H -0.009004 -0.006626 0.688072 0.063 Uiso 0.402(7) 1 calc R U P A 1
C02K C -0.0301(3) -0.1447(16) 0.6138(7) 0.0528(6) Uani 0.402(7) 1 d D . P A 1
H02Q H -0.051032 -0.152326 0.636143 0.063 Uiso 0.402(7) 1 calc R U P A 1
C5 C 0.0742(3) 0.0344(7) 0.8088(5) 0.0528(6) Uani 0.489(7) 1 d DG . P A 2
H5 H 0.076096 0.126516 0.799632 0.063 Uiso 0.489(7) 1 calc R U P A 2
C4 C 0.0823(2) -0.0169(8) 0.8810(4) 0.0528(6) Uani 0.489(7) 1 d DG . P A 2
H4 H 0.089618 0.040965 0.920047 0.063 Uiso 0.489(7) 1 calc R U P A 2
C0 C 0.0794(2) -0.1546(9) 0.8948(3) 0.0528(6) Uani 0.489(7) 1 d DG . P A 2
H0 H 0.084826 -0.188880 0.943034 0.063 Uiso 0.489(7) 1 calc R U P A 2
C3 C 0.0684(2) -0.2410(7) 0.8364(4) 0.0528(6) Uani 0.489(7) 1 d DG . P A 2
H3 H 0.066512 -0.333175 0.845606 0.063 Uiso 0.489(7) 1 calc R U P A 2
C2 C 0.0603(2) -0.1898(8) 0.7642(4) 0.0528(6) Uani 0.489(7) 1 d DG . P A 2
H2 H 0.052990 -0.247627 0.725191 0.063 Uiso 0.489(7) 1 calc R U P A 2
C1 C 0.0632(2) -0.0521(9) 0.7505(3) 0.0528(6) Uani 0.489(7) 1 d DG . P A 2
C6 C 0.0293(3) -0.0978(13) 0.6078(6) 0.0528(6) Uani 0.598(7) 1 d D . P A 2
C7 C 0.0011(2) -0.1499(12) 0.6456(5) 0.0528(6) Uani 0.598(7) 1 d D . P A 2
H7 H -0.002293 -0.124259 0.695520 0.063 Uiso 0.598(7) 1 calc R U P A 2
C02L C -0.0218(2) -0.2402(11) 0.6085(5) 0.0528(6) Uani 0.598(7) 1 d D . P A 2
H02R H -0.040227 -0.274389 0.633902 0.063 Uiso 0.598(7) 1 calc R U P A 2
C8 C -0.0168(2) -0.2774(12) 0.5343(5) 0.0528(6) Uani 0.598(7) 1 d D . P A 2
H8 H -0.032368 -0.334893 0.509409 0.063 Uiso 0.598(7) 1 calc R U P A 2
C9 C 0.0109(3) -0.2313(13) 0.4961(6) 0.0528(6) Uani 0.598(7) 1 d D . P A 2
H9 H 0.014629 -0.259683 0.446743 0.063 Uiso 0.598(7) 1 calc R U P A 2
C10 C 0.0334(3) -0.1400(17) 0.5338(6) 0.0528(6) Uani 0.598(7) 1 d D . P A 2
H10 H 0.051799 -0.106880 0.507928 0.063 Uiso 0.598(7) 1 calc R U P A 2


_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
Ni01 P003 2.1323(13) . ?
Ni01 S004 2.2216(13) . ?
Ni01 P005 2.1525(13) . ?
Ni01 C00I 1.883(4) . ?
Ni02 P006 2.1324(15) . ?
Ni02 S007 2.2366(15) . ?
Ni02 P008 2.1373(15) . ?
Ni02 C00O 1.894(5) . ?
P003 O00A 1.648(4) . ?
P003 C00F 1.811(4) . ?
P003 C00U 1.810(5) . ?
S004 C00E 1.773(5) . ?
P005 O009 1.654(3) . ?
P005 C00D 1.803(5) . ?
P005 C00J 1.803(5) . ?
P006 O00B 1.653(4) . ?
P006 C00S 1.810(5) . ?
P006 C00X 1.799(5) . ?
S007 C015 1.759(5) . ?
P008 O00C 1.640(4) . ?
P008 C00R 1.821(9) . ?
P008 C024 1.732(12) . ?
P008 C1 1.793(6) . ?
P008 C6 1.867(9) . ?
O009 C00G 1.376(6) . ?
O00A C00H 1.380(5) . ?
O00B C00N 1.383(6) . ?
O00C C01A 1.392(7) . ?
C00D C012 1.393(6) . ?
C00D C016 1.381(7) . ?
C00E C00K 1.395(6) . ?
C00E C00W 1.388(7) . ?
C00F C00P 1.396(6) . ?
C00F C01D 1.386(7) . ?
C00G C00I 1.398(6) . ?
C00G C00M 1.385(6) . ?
C00H C00I 1.410(6) . ?
C00H C00V 1.383(7) . ?
C00J C013 1.388(6) . ?
C00J C01G 1.386(7) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.388(7) . ?
C00L C00Q 1.384(7) . ?
C00L C011 1.523(7) . ?
C00L C014 1.386(7) . ?
C00M H00M 0.9300 . ?
C00M C00T 1.394(7) . ?
C00N C00O 1.387(7) . ?
C00N C00Z 1.383(7) . ?
C00O C01A 1.404(7) . ?
C00P H00P 0.9300 . ?
C00P C017 1.390(6) . ?
C00Q H00Q 0.9300 . ?
C00R C02C 1.374(13) . ?
C00R C02G 1.398(12) . ?
C00S C01U 1.410(7) . ?
C00S C020 1.347(8) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.379(7) . ?
C00U C01C 1.377(7) . ?
C00U C01E 1.386(7) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C014 1.380(7) . ?
C00X C01F 1.391(7) . ?
C00X C01K 1.397(7) . ?
C00Y H00Y 0.9300 . ?
C00Y C01H 1.355(7) . ?
C00Y C01P 1.356(8) . ?
C00Z H00Z 0.9300 . ?
C00Z C01I 1.399(8) . ?
C010 H010 0.9300 . ?
C010 C017 1.377(8) . ?
C010 C01Q 1.377(8) . ?
C011 C01S 1.534(7) . ?
C011 C01Z 1.538(8) . ?
C011 C023 1.529(7) . ?
C012 H012 0.9300 . ?
C012 C01J 1.373(7) . ?
C013 H013 0.9300 . ?
C013 C01H 1.390(7) . ?
C014 H014 0.9300 . ?
C015 C018 1.396(7) . ?
C015 C01M 1.388(8) . ?
C016 H016 0.9300 . ?
C016 C01B 1.388(7) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01L 1.395(8) . ?
C019 H019 0.9300 . ?
C019 C01B 1.378(8) . ?
C019 C01J 1.371(8) . ?
C01A C01O 1.385(8) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01V 1.400(8) . ?
C01D H01D 0.9300 . ?
C01D C01Q 1.397(7) . ?
C01E H01E 0.9300 . ?
C01E C028 1.380(9) . ?
C01F H01F 0.9300 . ?
C01F C01W 1.396(8) . ?
C01G H01G 0.9300 . ?
C01G C01P 1.394(8) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01O 1.365(9) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01K C01X 1.387(7) . ?
C01L H01L 0.9300 . ?
C01L C01N 1.381(8) . ?
C01M H01M 0.9300 . ?
C01M C01T 1.372(8) . ?
C01N C01T 1.390(8) . ?
C01N C021 1.546(8) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C024 1.361(14) . ?
C01R C027 1.384(14) . ?
C01S H01A 0.9600 . ?
C01S H01N 0.9600 . ?
C01S H01S 0.9600 . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C029 1.405(8) . ?
C01V H01V 0.9300 . ?
C01V C025 1.375(10) . ?
C01W H01W 0.9300 . ?
C01W C026 1.369(9) . ?
C01X H01X 0.9300 . ?
C01X C026 1.355(9) . ?
C01Y H01Y 0.9300 . ?
C01Y C029 1.359(10) . ?
C01Y C02B 1.317(10) . ?
C01Z H01Z 0.9600 . ?
C01Z H 0.9600 . ?
C01Z HA 0.9600 . ?
C020 H020 0.9300 . ?
C020 C02B 1.389(8) . ?
C021 C02A 1.506(9) . ?
C021 C02D 1.483(9) . ?
C021 C02F 1.530(10) . ?
C022 H022 0.9300 . ?
C022 C02H 1.316(13) . ?
C022 C02I 1.296(12) . ?
C023 H02S 0.9600 . ?
C023 H02T 0.9600 . ?
C023 H02U 0.9600 . ?
C024 C02J 1.398(14) . ?
C025 H025 0.9300 . ?
C025 C028 1.381(10) . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C027 C02E 1.343(14) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C02A H02A 0.9600 . ?
C02A H02B 0.9600 . ?
C02A H02C 0.9600 . ?
C02B H02D 0.9300 . ?
C02C H02E 0.9300 . ?
C02C C02I 1.387(11) . ?
C02D H02F 0.9600 . ?
C02D H02G 0.9600 . ?
C02D H02H 0.9600 . ?
C02E H02I 0.9300 . ?
C02E C02K 1.350(16) . ?
C02F H02J 0.9600 . ?
C02F H02K 0.9600 . ?
C02F H02L 0.9600 . ?
C02G H02M 0.9300 . ?
C02G C02H 1.397(11) . ?
C02H H02N 0.9300 . ?
C02I H02O 0.9300 . ?
C02J H02P 0.9300 . ?
C02J C02K 1.384(15) . ?
C02K H02Q 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C5 C1 1.3900 . ?
C4 H4 0.9300 . ?
C4 C0 1.3900 . ?
C0 H0 0.9300 . ?
C0 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C6 C7 1.411(11) . ?
C6 C10 1.383(11) . ?
C7 H7 0.9300 . ?
C7 C02L 1.408(12) . ?
C02L H02R 0.9300 . ?
C02L C8 1.379(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.408(11) . ?
C10 H10 0.9300 . ?

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
P003 Ni01 S004 94.63(5) . . ?
P003 Ni01 P005 163.88(5) . . ?
P005 Ni01 S004 100.97(5) . . ?
C00I Ni01 P003 82.41(14) . . ?
C00I Ni01 S004 175.99(13) . . ?
C00I Ni01 P005 81.81(14) . . ?
P006 Ni02 S007 97.05(6) . . ?
P006 Ni02 P008 164.60(6) . . ?
P008 Ni02 S007 98.24(6) . . ?
C00O Ni02 P006 81.98(16) . . ?
C00O Ni02 S007 177.79(14) . . ?
C00O Ni02 P008 82.68(16) . . ?
O00A P003 Ni01 106.78(13) . . ?
O00A P003 C00F 103.6(2) . . ?
O00A P003 C00U 101.7(2) . . ?
C00F P003 Ni01 117.62(17) . . ?
C00U P003 Ni01 118.63(15) . . ?
C00U P003 C00F 106.3(2) . . ?
C00E S004 Ni01 102.93(15) . . ?
O009 P005 Ni01 106.10(13) . . ?
O009 P005 C00D 100.73(18) . . ?
O009 P005 C00J 102.1(2) . . ?
C00D P005 Ni01 123.02(15) . . ?
C00D P005 C00J 106.0(2) . . ?
C00J P005 Ni01 115.75(15) . . ?
O00B P006 Ni02 106.92(14) . . ?
O00B P006 C00S 103.3(2) . . ?
O00B P006 C00X 102.0(2) . . ?
C00S P006 Ni02 116.93(18) . . ?
C00X P006 Ni02 119.98(17) . . ?
C00X P006 C00S 105.4(2) . . ?
C015 S007 Ni02 104.06(18) . . ?
O00C P008 Ni02 106.80(17) . . ?
O00C P008 C00R 103.6(4) . . ?
O00C P008 C024 96.9(6) . . ?
O00C P008 C1 98.8(3) . . ?
O00C P008 C6 106.2(4) . . ?
C00R P008 Ni02 114.9(4) . . ?
C024 P008 Ni02 121.7(5) . . ?
C024 P008 C00R 109.7(8) . . ?
C1 P008 Ni02 124.1(3) . . ?
C1 P008 C6 101.0(5) . . ?
C6 P008 Ni02 117.4(3) . . ?
C00G O009 P005 111.3(3) . . ?
C00H O00A P003 111.9(3) . . ?
C00N O00B P006 111.3(3) . . ?
C01A O00C P008 112.0(3) . . ?
C012 C00D P005 117.5(4) . . ?
C016 C00D P005 123.8(4) . . ?
C016 C00D C012 118.7(4) . . ?
C00K C00E S004 120.7(4) . . ?
C00W C00E S004 122.0(4) . . ?
C00W C00E C00K 117.2(4) . . ?
C00P C00F P003 122.6(4) . . ?
C01D C00F P003 117.9(3) . . ?
C01D C00F C00P 119.5(4) . . ?
O009 C00G C00I 117.5(4) . . ?
O009 C00G C00M 119.3(4) . . ?
C00M C00G C00I 123.2(4) . . ?
O00A C00H C00I 117.0(4) . . ?
O00A C00H C00V 120.6(4) . . ?
C00V C00H C00I 122.4(4) . . ?
C00G C00I Ni01 122.1(3) . . ?
C00G C00I C00H 116.2(4) . . ?
C00H C00I Ni01 121.7(3) . . ?
C013 C00J P005 120.5(4) . . ?
C01G C00J P005 121.1(4) . . ?
C01G C00J C013 118.3(5) . . ?
C00E C00K H00K 119.9 . . ?
C00Q C00K C00E 120.2(5) . . ?
C00Q C00K H00K 119.9 . . ?
C00Q C00L C011 121.0(5) . . ?
C00Q C00L C014 115.6(5) . . ?
C014 C00L C011 123.5(5) . . ?
C00G C00M H00M 121.2 . . ?
C00G C00M C00T 117.5(4) . . ?
C00T C00M H00M 121.2 . . ?
O00B C00N C00O 117.6(4) . . ?
O00B C00N C00Z 119.9(5) . . ?
C00Z C00N C00O 122.5(5) . . ?
C00N C00O Ni02 122.0(4) . . ?
C00N C00O C01A 116.9(5) . . ?
C01A C00O Ni02 121.0(4) . . ?
C00F C00P H00P 120.1 . . ?
C017 C00P C00F 119.8(5) . . ?
C017 C00P H00P 120.1 . . ?
C00K C00Q H00Q 118.4 . . ?
C00L C00Q C00K 123.1(5) . . ?
C00L C00Q H00Q 118.4 . . ?
C02C C00R P008 121.6(8) . . ?
C02C C00R C02G 107.6(10) . . ?
C02G C00R P008 121.3(8) . . ?
C01U C00S P006 122.3(4) . . ?
C020 C00S P006 120.8(4) . . ?
C020 C00S C01U 116.7(5) . . ?
C00M C00T H00T 118.9 . . ?
C00V C00T C00M 122.2(5) . . ?
C00V C00T H00T 118.9 . . ?
C01C C00U P003 120.2(4) . . ?
C01C C00U C01E 119.7(5) . . ?
C01E C00U P003 119.9(4) . . ?
C00H C00V H00V 120.7 . . ?
C00T C00V C00H 118.5(5) . . ?
C00T C00V H00V 120.7 . . ?
C00E C00W H00W 119.4 . . ?
C014 C00W C00E 121.2(5) . . ?
C014 C00W H00W 119.4 . . ?
C01F C00X P006 121.7(4) . . ?
C01F C00X C01K 119.4(5) . . ?
C01K C00X P006 118.7(4) . . ?
C01H C00Y H00Y 119.9 . . ?
C01H C00Y C01P 120.2(5) . . ?
C01P C00Y H00Y 119.9 . . ?
C00N C00Z H00Z 121.0 . . ?
C00N C00Z C01I 117.9(5) . . ?
C01I C00Z H00Z 121.0 . . ?
C017 C010 H010 119.8 . . ?
C01Q C010 H010 119.8 . . ?
C01Q C010 C017 120.3(5) . . ?
C00L C011 C01S 108.3(4) . . ?
C00L C011 C01Z 111.0(4) . . ?
C00L C011 C023 112.5(5) . . ?
C01S C011 C01Z 109.7(5) . . ?
C023 C011 C01S 107.6(5) . . ?
C023 C011 C01Z 107.7(5) . . ?
C00D C012 H012 119.7 . . ?
C01J C012 C00D 120.5(5) . . ?
C01J C012 H012 119.7 . . ?
C00J C013 H013 119.8 . . ?
C00J C013 C01H 120.5(5) . . ?
C01H C013 H013 119.8 . . ?
C00L C014 H014 118.7 . . ?
C00W C014 C00L 122.6(5) . . ?
C00W C014 H014 118.7 . . ?
C018 C015 S007 119.4(4) . . ?
C01M C015 S007 123.1(4) . . ?
C01M C015 C018 117.5(5) . . ?
C00D C016 H016 119.8 . . ?
C00D C016 C01B 120.4(5) . . ?
C01B C016 H016 119.8 . . ?
C00P C017 H017 119.8 . . ?
C010 C017 C00P 120.3(5) . . ?
C010 C017 H017 119.8 . . ?
C015 C018 H018 120.2 . . ?
C01L C018 C015 119.6(6) . . ?
C01L C018 H018 120.2 . . ?
C01B C019 H019 120.1 . . ?
C01J C019 H019 120.1 . . ?
C01J C019 C01B 119.7(5) . . ?
O00C C01A C00O 117.4(5) . . ?
C01O C01A O00C 120.5(5) . . ?
C01O C01A C00O 122.1(6) . . ?
C016 C01B H01B 119.9 . . ?
C019 C01B C016 120.1(5) . . ?
C019 C01B H01B 119.9 . . ?
C00U C01C H01C 120.1 . . ?
C00U C01C C01V 119.9(6) . . ?
C01V C01C H01C 120.1 . . ?
C00F C01D H01D 120.0 . . ?
C00F C01D C01Q 120.1(5) . . ?
C01Q C01D H01D 120.0 . . ?
C00U C01E H01E 119.8 . . ?
C028 C01E C00U 120.5(6) . . ?
C028 C01E H01E 119.8 . . ?
C00X C01F H01F 120.4 . . ?
C00X C01F C01W 119.2(6) . . ?
C01W C01F H01F 120.4 . . ?
C00J C01G H01G 120.1 . . ?
C00J C01G C01P 119.8(5) . . ?
C01P C01G H01G 120.1 . . ?
C00Y C01H C013 120.3(5) . . ?
C00Y C01H H01H 119.8 . . ?
C013 C01H H01H 119.8 . . ?
C00Z C01I H01I 119.1 . . ?
C01O C01I C00Z 121.9(5) . . ?
C01O C01I H01I 119.1 . . ?
C012 C01J H01J 119.7 . . ?
C019 C01J C012 120.6(5) . . ?
C019 C01J H01J 119.7 . . ?
C00X C01K H01K 119.9 . . ?
C01X C01K C00X 120.1(5) . . ?
C01X C01K H01K 119.9 . . ?
C018 C01L H01L 118.5 . . ?
C01N C01L C018 123.0(6) . . ?
C01N C01L H01L 118.5 . . ?
C015 C01M H01M 119.1 . . ?
C01T C01M C015 121.8(5) . . ?
C01T C01M H01M 119.1 . . ?
C01L C01N C01T 116.2(5) . . ?
C01L C01N C021 124.1(5) . . ?
C01T C01N C021 119.7(6) . . ?
C01A C01O H01O 120.7 . . ?
C01I C01O C01A 118.6(5) . . ?
C01I C01O H01O 120.7 . . ?
C00Y C01P C01G 120.8(5) . . ?
C00Y C01P H01P 119.6 . . ?
C01G C01P H01P 119.6 . . ?
C010 C01Q C01D 119.9(5) . . ?
C010 C01Q H01Q 120.0 . . ?
C01D C01Q H01Q 120.0 . . ?
C024 C01R H01R 120.7 . . ?
C024 C01R C027 118.6(13) . . ?
C027 C01R H01R 120.7 . . ?
C011 C01S H01A 109.5 . . ?
C011 C01S H01N 109.5 . . ?
C011 C01S H01S 109.5 . . ?
H01A C01S H01N 109.5 . . ?
H01A C01S H01S 109.5 . . ?
H01N C01S H01S 109.5 . . ?
C01M C01T C01N 121.9(6) . . ?
C01M C01T H01T 119.1 . . ?
C01N C01T H01T 119.1 . . ?
C00S C01U H01U 119.8 . . ?
C029 C01U C00S 120.3(6) . . ?
C029 C01U H01U 119.8 . . ?
C01C C01V H01V 120.2 . . ?
C025 C01V C01C 119.7(6) . . ?
C025 C01V H01V 120.2 . . ?
C01F C01W H01W 120.0 . . ?
C026 C01W C01F 120.0(6) . . ?
C026 C01W H01W 120.0 . . ?
C01K C01X H01X 120.2 . . ?
C026 C01X C01K 119.7(6) . . ?
C026 C01X H01X 120.2 . . ?
C029 C01Y H01Y 119.0 . . ?
C02B C01Y H01Y 119.0 . . ?
C02B C01Y C029 122.0(6) . . ?
C011 C01Z H01Z 109.5 . . ?
C011 C01Z H 109.5 . . ?
C011 C01Z HA 109.5 . . ?
H01Z C01Z H 109.5 . . ?
H01Z C01Z HA 109.5 . . ?
H C01Z HA 109.5 . . ?
C00S C020 H020 118.8 . . ?
C00S C020 C02B 122.4(6) . . ?
C02B C020 H020 118.8 . . ?
C02A C021 C01N 111.4(5) . . ?
C02A C021 C02F 105.7(6) . . ?
C02D C021 C01N 109.0(5) . . ?
C02D C021 C02A 111.5(7) . . ?
C02D C021 C02F 108.3(6) . . ?
C02F C021 C01N 110.9(6) . . ?
C02H C022 H022 123.2 . . ?
C02I C022 H022 123.2 . . ?
C02I C022 C02H 113.7(10) . . ?
C011 C023 H02S 109.5 . . ?
C011 C023 H02T 109.5 . . ?
C011 C023 H02U 109.5 . . ?
H02S C023 H02T 109.5 . . ?
H02S C023 H02U 109.5 . . ?
H02T C023 H02U 109.5 . . ?
C01R C024 P008 119.4(10) . . ?
C01R C024 C02J 123.4(12) . . ?
C02J C024 P008 117.0(10) . . ?
C01V C025 H025 119.8 . . ?
C01V C025 C028 120.5(6) . . ?
C028 C025 H025 119.8 . . ?
C01W C026 H026 119.2 . . ?
C01X C026 C01W 121.6(6) . . ?
C01X C026 H026 119.2 . . ?
C01R C027 H027 120.8 . . ?
C02E C027 C01R 118.3(13) . . ?
C02E C027 H027 120.8 . . ?
C01E C028 C025 119.7(7) . . ?
C01E C028 H028 120.1 . . ?
C025 C028 H028 120.1 . . ?
C01U C029 H029 120.8 . . ?
C01Y C029 C01U 118.4(6) . . ?
C01Y C029 H029 120.8 . . ?
C021 C02A H02A 109.5 . . ?
C021 C02A H02B 109.5 . . ?
C021 C02A H02C 109.5 . . ?
H02A C02A H02B 109.5 . . ?
H02A C02A H02C 109.5 . . ?
H02B C02A H02C 109.5 . . ?
C01Y C02B C020 119.7(7) . . ?
C01Y C02B H02D 120.1 . . ?
C020 C02B H02D 120.1 . . ?
C00R C02C H02E 119.9 . . ?
C00R C02C C02I 120.2(10) . . ?
C02I C02C H02E 119.9 . . ?
C021 C02D H02F 109.5 . . ?
C021 C02D H02G 109.5 . . ?
C021 C02D H02H 109.5 . . ?
H02F C02D H02G 109.5 . . ?
H02F C02D H02H 109.5 . . ?
H02G C02D H02H 109.5 . . ?
C027 C02E H02I 118.4 . . ?
C027 C02E C02K 123.3(13) . . ?
C02K C02E H02I 118.4 . . ?
C021 C02F H02J 109.5 . . ?
C021 C02F H02K 109.5 . . ?
C021 C02F H02L 109.5 . . ?
H02J C02F H02K 109.5 . . ?
H02J C02F H02L 109.5 . . ?
H02K C02F H02L 109.5 . . ?
C00R C02G H02M 119.3 . . ?
C02H C02G C00R 121.4(10) . . ?
C02H C02G H02M 119.3 . . ?
C022 C02H C02G 120.1(11) . . ?
C022 C02H H02N 120.0 . . ?
C02G C02H H02N 120.0 . . ?
C022 C02I C02C 123.1(11) . . ?
C022 C02I H02O 118.5 . . ?
C02C C02I H02O 118.5 . . ?
C024 C02J H02P 122.5 . . ?
C02K C02J C024 115.0(12) . . ?
C02K C02J H02P 122.5 . . ?
C02E C02K C02J 120.8(12) . . ?
C02E C02K H02Q 119.6 . . ?
C02J C02K H02Q 119.6 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C1 120.0 . . ?
C1 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C0 120.0 . . ?
C0 C4 H4 120.0 . . ?
C4 C0 H0 120.0 . . ?
C3 C0 C4 120.0 . . ?
C3 C0 H0 120.0 . . ?
C0 C3 H3 120.0 . . ?
C0 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C5 C1 P008 115.8(5) . . ?
C2 C1 P008 123.5(5) . . ?
C2 C1 C5 120.0 . . ?
C7 C6 P008 120.7(7) . . ?
C10 C6 P008 121.9(8) . . ?
C10 C6 C7 117.4(9) . . ?
C6 C7 H7 119.6 . . ?
C02L C7 C6 120.8(8) . . ?
C02L C7 H7 119.6 . . ?
C7 C02L H02R 120.3 . . ?
C8 C02L C7 119.5(9) . . ?
C8 C02L H02R 120.3 . . ?
C02L C8 H8 119.3 . . ?
C02L C8 C9 121.4(9) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.3(9) . . ?
C10 C9 H9 120.8 . . ?
C6 C10 C9 122.6(9) . . ?
C6 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni01 P003 O00A C00H -3.8(3) . . . . ?
Ni01 P003 C00F C00P 155.5(4) . . . . ?
Ni01 P003 C00F C01D -25.5(5) . . . . ?
Ni01 P003 C00U C01C -77.6(4) . . . . ?
Ni01 P003 C00U C01E 97.6(4) . . . . ?
Ni01 S004 C00E C00K 56.8(4) . . . . ?
Ni01 S004 C00E C00W -125.2(4) . . . . ?
Ni01 P005 O009 C00G -11.6(3) . . . . ?
Ni01 P005 C00D C012 -49.6(4) . . . . ?
Ni01 P005 C00D C016 129.3(4) . . . . ?
Ni01 P005 C00J C013 -34.3(5) . . . . ?
Ni01 P005 C00J C01G 146.2(4) . . . . ?
Ni02 P006 O00B C00N -4.9(3) . . . . ?
Ni02 P006 C00S C01U -169.9(4) . . . . ?
Ni02 P006 C00S C020 5.5(6) . . . . ?
Ni02 P006 C00X C01F -97.6(5) . . . . ?
Ni02 P006 C00X C01K 78.1(4) . . . . ?
Ni02 S007 C015 C018 167.2(4) . . . . ?
Ni02 S007 C015 C01M -15.0(5) . . . . ?
Ni02 P008 O00C C01A -0.1(4) . . . . ?
Ni02 P008 C00R C02C -85.2(11) . . . . ?
Ni02 P008 C00R C02G 56.8(11) . . . . ?
Ni02 P008 C024 C01R 20(2) . . . . ?
Ni02 P008 C024 C02J -155.3(12) . . . . ?
Ni02 P008 C1 C5 67.6(5) . . . . ?
Ni02 P008 C1 C2 -102.8(5) . . . . ?
Ni02 P008 C6 C7 177.9(9) . . . . ?
Ni02 P008 C6 C10 -1.1(15) . . . . ?
Ni02 C00O C01A O00C 2.7(7) . . . . ?
Ni02 C00O C01A C01O -175.3(4) . . . . ?
P003 Ni01 C00I C00G 179.0(4) . . . . ?
P003 Ni01 C00I C00H -2.9(4) . . . . ?
P003 O00A C00H C00I 2.0(6) . . . . ?
P003 O00A C00H C00V -180.0(4) . . . . ?
P003 C00F C00P C017 178.4(4) . . . . ?
P003 C00F C01D C01Q -177.1(4) . . . . ?
P003 C00U C01C C01V 177.6(4) . . . . ?
P003 C00U C01E C028 -176.2(5) . . . . ?
S004 C00E C00K C00Q 177.1(4) . . . . ?
S004 C00E C00W C014 -176.4(4) . . . . ?
P005 Ni01 C00I C00G -4.3(3) . . . . ?
P005 Ni01 C00I C00H 173.8(4) . . . . ?
P005 O009 C00G C00I 9.6(5) . . . . ?
P005 O009 C00G C00M -169.3(4) . . . . ?
P005 C00D C012 C01J 178.9(4) . . . . ?
P005 C00D C016 C01B -178.3(4) . . . . ?
P005 C00J C013 C01H -177.1(4) . . . . ?
P005 C00J C01G C01P 176.8(5) . . . . ?
P006 Ni02 C00O C00N 0.0(4) . . . . ?
P006 Ni02 C00O C01A 176.6(4) . . . . ?
P006 O00B C00N C00O 5.3(5) . . . . ?
P006 O00B C00N C00Z -175.5(4) . . . . ?
P006 C00S C01U C029 -179.6(5) . . . . ?
P006 C00S C020 C02B 177.9(6) . . . . ?
P006 C00X C01F C01W 175.4(4) . . . . ?
P006 C00X C01K C01X -176.7(4) . . . . ?
S007 C015 C018 C01L -178.7(5) . . . . ?
S007 C015 C01M C01T 179.1(5) . . . . ?
P008 Ni02 C00O C00N -178.7(4) . . . . ?
P008 Ni02 C00O C01A -2.1(4) . . . . ?
P008 O00C C01A C00O -1.5(7) . . . . ?
P008 O00C C01A C01O 176.5(5) . . . . ?
P008 C00R C02C C02I 177.6(9) . . . . ?
P008 C00R C02G C02H -179.3(9) . . . . ?
P008 C024 C02J C02K -174.8(13) . . . . ?
P008 C6 C7 C02L -179.6(9) . . . . ?
P008 C6 C10 C9 179.0(12) . . . . ?
O009 P005 C00D C012 67.8(4) . . . . ?
O009 P005 C00D C016 -113.4(4) . . . . ?
O009 P005 C00J C013 -149.1(4) . . . . ?
O009 P005 C00J C01G 31.5(5) . . . . ?
O009 C00G C00I Ni01 -2.2(6) . . . . ?
O009 C00G C00I C00H 179.5(4) . . . . ?
O009 C00G C00M C00T 179.8(4) . . . . ?
O00A P003 C00F C00P -87.0(4) . . . . ?
O00A P003 C00F C01D 92.0(4) . . . . ?
O00A P003 C00U C01C 165.7(4) . . . . ?
O00A P003 C00U C01E -19.1(4) . . . . ?
O00A C00H C00I Ni01 1.2(6) . . . . ?
O00A C00H C00I C00G 179.5(4) . . . . ?
O00A C00H C00V C00T -178.5(5) . . . . ?
O00B P006 C00S C01U 73.0(5) . . . . ?
O00B P006 C00S C020 -111.7(6) . . . . ?
O00B P006 C00X C01F 20.2(5) . . . . ?
O00B P006 C00X C01K -164.1(4) . . . . ?
O00B C00N C00O Ni02 -3.3(6) . . . . ?
O00B C00N C00O C01A 180.0(4) . . . . ?
O00B C00N C00Z C01I 178.6(4) . . . . ?
O00C P008 C00R C02C 158.7(10) . . . . ?
O00C P008 C00R C02G -59.3(11) . . . . ?
O00C P008 C024 C01R 135(2) . . . . ?
O00C P008 C024 C02J -40.7(17) . . . . ?
O00C P008 C1 C5 -49.6(5) . . . . ?
O00C P008 C1 C2 139.9(5) . . . . ?
O00C P008 C6 C7 -62.8(11) . . . . ?
O00C P008 C6 C10 118.2(13) . . . . ?
O00C C01A C01O C01I 179.9(5) . . . . ?
C00D P005 O009 C00G -140.8(3) . . . . ?
C00D P005 C00J C013 105.9(4) . . . . ?
C00D P005 C00J C01G -73.6(5) . . . . ?
C00D C012 C01J C019 -0.7(8) . . . . ?
C00D C016 C01B C019 -0.4(9) . . . . ?
C00E C00K C00Q C00L -0.8(8) . . . . ?
C00E C00W C014 C00L -0.6(8) . . . . ?
C00F P003 O00A C00H -128.6(3) . . . . ?
C00F P003 C00U C01C 57.6(4) . . . . ?
C00F P003 C00U C01E -127.2(4) . . . . ?
C00F C00P C017 C010 -0.4(8) . . . . ?
C00F C01D C01Q C010 -2.3(9) . . . . ?
C00G C00M C00T C00V 0.0(8) . . . . ?
C00I C00G C00M C00T 1.0(7) . . . . ?
C00I C00H C00V C00T -0.7(8) . . . . ?
C00J P005 O009 C00G 110.0(3) . . . . ?
C00J P005 C00D C012 173.9(4) . . . . ?
C00J P005 C00D C016 -7.3(5) . . . . ?
C00J C013 C01H C00Y -1.4(9) . . . . ?
C00J C01G C01P C00Y 2.1(11) . . . . ?
C00K C00E C00W C014 1.7(7) . . . . ?
C00M C00G C00I Ni01 176.6(4) . . . . ?
C00M C00G C00I C00H -1.7(7) . . . . ?
C00M C00T C00V C00H -0.1(8) . . . . ?
C00N C00O C01A O00C 179.5(5) . . . . ?
C00N C00O C01A C01O 1.5(8) . . . . ?
C00N C00Z C01I C01O 1.5(8) . . . . ?
C00O C00N C00Z C01I -2.3(7) . . . . ?
C00O C01A C01O C01I -2.1(9) . . . . ?
C00P C00F C01D C01Q 2.0(8) . . . . ?
C00Q C00L C011 C01S 67.0(6) . . . . ?
C00Q C00L C011 C01Z -53.4(7) . . . . ?
C00Q C00L C011 C023 -174.2(5) . . . . ?
C00Q C00L C014 C00W -1.1(8) . . . . ?
C00R P008 O00C C01A 121.6(5) . . . . ?
C00R P008 C024 C01R -118(2) . . . . ?
C00R P008 C024 C02J 66.5(17) . . . . ?
C00R C02C C02I C022 -3.1(19) . . . . ?
C00R C02G C02H C022 6.0(18) . . . . ?
C00S P006 O00B C00N 119.1(3) . . . . ?
C00S P006 C00X C01F 127.8(5) . . . . ?
C00S P006 C00X C01K -56.4(5) . . . . ?
C00S C01U C029 C01Y 0.7(11) . . . . ?
C00S C020 C02B C01Y 2.6(14) . . . . ?
C00U P003 O00A C00H 121.2(3) . . . . ?
C00U P003 C00F C00P 19.7(5) . . . . ?
C00U P003 C00F C01D -161.3(4) . . . . ?
C00U C01C C01V C025 -3.0(8) . . . . ?
C00U C01E C028 C025 0.2(9) . . . . ?
C00V C00H C00I Ni01 -176.8(4) . . . . ?
C00V C00H C00I C00G 1.5(7) . . . . ?
C00W C00E C00K C00Q -1.0(7) . . . . ?
C00X P006 O00B C00N -131.7(3) . . . . ?
C00X P006 C00S C01U -33.7(5) . . . . ?
C00X P006 C00S C020 141.6(6) . . . . ?
C00X C01F C01W C026 1.1(9) . . . . ?
C00X C01K C01X C026 1.1(9) . . . . ?
C00Z C00N C00O Ni02 177.5(4) . . . . ?
C00Z C00N C00O C01A 0.8(7) . . . . ?
C00Z C01I C01O C01A 0.6(9) . . . . ?
C011 C00L C00Q C00K -177.3(5) . . . . ?
C011 C00L C014 C00W 177.9(5) . . . . ?
C012 C00D C016 C01B 0.5(8) . . . . ?
C013 C00J C01G C01P -2.7(9) . . . . ?
C014 C00L C00Q C00K 1.8(7) . . . . ?
C014 C00L C011 C01S -112.0(6) . . . . ?
C014 C00L C011 C01Z 127.6(6) . . . . ?
C014 C00L C011 C023 6.8(7) . . . . ?
C015 C018 C01L C01N -0.8(10) . . . . ?
C015 C01M C01T C01N 0.0(11) . . . . ?
C016 C00D C012 C01J 0.0(7) . . . . ?
C017 C010 C01Q C01D 1.3(9) . . . . ?
C018 C015 C01M C01T -3.0(9) . . . . ?
C018 C01L C01N C01T -2.2(9) . . . . ?
C018 C01L C01N C021 178.4(6) . . . . ?
C01B C019 C01J C012 0.8(8) . . . . ?
C01C C00U C01E C028 -1.0(8) . . . . ?
C01C C01V C025 C028 2.2(10) . . . . ?
C01D C00F C00P C017 -0.6(7) . . . . ?
C01E C00U C01C C01V 2.4(7) . . . . ?
C01F C00X C01K C01X -0.9(8) . . . . ?
C01F C01W C026 C01X -0.9(10) . . . . ?
C01G C00J C013 C01H 2.4(8) . . . . ?
C01H C00Y C01P C01G -1.1(11) . . . . ?
C01J C019 C01B C016 -0.3(9) . . . . ?
C01K C00X C01F C01W -0.3(8) . . . . ?
C01K C01X C026 C01W -0.2(10) . . . . ?
C01L C01N C01T C01M 2.6(10) . . . . ?
C01L C01N C021 C02A 127.8(7) . . . . ?
C01L C01N C021 C02D -108.8(8) . . . . ?
C01L C01N C021 C02F 10.3(9) . . . . ?
C01M C015 C018 C01L 3.3(9) . . . . ?
C01P C00Y C01H C013 0.8(9) . . . . ?
C01Q C010 C017 C00P 0.0(8) . . . . ?
C01R C024 C02J C02K 10(3) . . . . ?
C01R C027 C02E C02K 4(3) . . . . ?
C01T C01N C021 C02A -51.6(8) . . . . ?
C01T C01N C021 C02D 71.8(8) . . . . ?
C01T C01N C021 C02F -169.0(7) . . . . ?
C01U C00S C020 C02B -6.6(11) . . . . ?
C01V C025 C028 C01E -0.8(10) . . . . ?
C020 C00S C01U C029 4.9(9) . . . . ?
C021 C01N C01T C01M -178.0(6) . . . . ?
C024 P008 O00C C01A -126.2(7) . . . . ?
C024 P008 C00R C02C 56.1(12) . . . . ?
C024 P008 C00R C02G -161.8(11) . . . . ?
C024 C01R C027 C02E -1(3) . . . . ?
C024 C02J C02K C02E -7(2) . . . . ?
C027 C01R C024 P008 178.6(17) . . . . ?
C027 C01R C024 C02J -6(4) . . . . ?
C027 C02E C02K C02J 0(3) . . . . ?
C029 C01Y C02B C020 3.5(13) . . . . ?
C02B C01Y C029 C01U -5.0(12) . . . . ?
C02C C00R C02G C02H -32.6(16) . . . . ?
C02G C00R C02C C02I 31.1(16) . . . . ?
C02H C022 C02I C02C -26.5(17) . . . . ?
C02I C022 C02H C02G 24.5(17) . . . . ?
C5 C4 C0 C3 0.0 . . . . ?
C4 C5 C1 P008 -170.8(6) . . . . ?
C4 C5 C1 C2 0.0 . . . . ?
C4 C0 C3 C2 0.0 . . . . ?
C0 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 P008 170.1(7) . . . . ?
C3 C2 C1 C5 0.0 . . . . ?
C1 P008 O00C C01A 129.7(5) . . . . ?
C1 P008 C6 C7 39.8(11) . . . . ?
C1 P008 C6 C10 -139.2(13) . . . . ?
C1 C5 C4 C0 0.0 . . . . ?
C6 P008 O00C C01A -126.1(6) . . . . ?
C6 P008 C1 C5 -158.1(5) . . . . ?
C6 P008 C1 C2 31.4(6) . . . . ?
C6 C7 C02L C8 -0.3(17) . . . . ?
C7 C6 C10 C9 0(2) . . . . ?
C7 C02L C8 C9 2.0(17) . . . . ?
C02L C8 C9 C10 -2.6(18) . . . . ?
C8 C9 C10 C6 2(2) . . . . ?
C10 C6 C7 C02L -0.6(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
