#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:53:31 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717502.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_7717502
loop_
_publ_author_name
'Serrano-García, Juan S'
'García-Eleno, Marco Antonio'
'Arenaza-Corona, Antonino'
'Rufino-Felipe, Ernesto'
'Valdés, Hugo'
'Hernandez-Ortega, Simon'
'Morales-Morales, David'
_publ_section_title
;
 Simple and easy functionalization of para-hydroxy POCOP-M (M =
 Ni(II), Pd(II)) pincer complexes: synthesis of multimetallic species.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              694
_journal_page_last               699
_journal_paper_doi               10.1039/d4dt02841d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C43 H41 F12 N3 Ni O3 P2 S3'
_chemical_formula_sum            'C43 H41 F12 N3 Ni O3 P2 S3'
_chemical_formula_weight         1092.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-27 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                106.251(6)
_cell_angle_beta                 109.017(6)
_cell_angle_gamma                92.856(6)
_cell_formula_units_Z            4
_cell_length_a                   15.954(7)
_cell_length_b                   18.038(7)
_cell_length_c                   18.358(8)
_cell_measurement_reflns_used    3804
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.24
_cell_measurement_theta_min      2.38
_cell_volume                     4737(3)
_computing_cell_refinement       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_data_collection       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker, 2012)'
_computing_molecular_graphics    'SHELXLe (Hübschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       'φ andω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3653
_diffrn_reflns_av_unetI/netI     0.3719
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            89703
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.236
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.8907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       platy-prism
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1231
_refine_ls_number_reflns         20894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.3453
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0569P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.2550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5308
_reflns_number_total             20894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02841d2.cif
_cod_data_source_block           Compound_4-NiS
_cod_depositor_comments
'Adding full bibliography for 7717499--7717502.cif.'
_cod_database_code               7717502
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_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_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
Ni1 Ni 0.75162(8) 0.48996(6) 0.01371(7) 0.0445(4) Uani 1 1 d . . . . .
S1 S 0.81602(19) 0.52688(17) -0.06453(16) 0.0797(10) Uani 1 1 d . . . . .
S2 S 0.5004(2) 0.34772(18) 0.44696(18) 0.0803(10) Uani 1 1 d . . . . .
S3 S 0.82976(19) 0.39909(18) 0.47103(16) 0.0765(9) Uani 1 1 d . . . . .
P1 P 0.74071(16) 0.61062(14) 0.07195(15) 0.0463(7) Uani 1 1 d . . . . .
P2 P 0.75181(18) 0.36254(14) -0.01568(16) 0.0545(8) Uani 1 1 d . . . . .
F1 F 0.9127(4) 0.4670(3) -0.1754(4) 0.090(2) Uani 1 1 d . . . . .
F2 F 0.8487(5) 0.4072(3) -0.3355(4) 0.108(2) Uani 1 1 d . . . . .
F3 F 0.5572(5) 0.4323(4) -0.3369(4) 0.128(3) Uani 1 1 d . . . . .
F4 F 0.6200(4) 0.4920(4) -0.1784(4) 0.115(2) Uani 1 1 d . . . . .
F5 F 0.3667(4) 0.4441(3) 0.4827(4) 0.095(2) Uani 1 1 d . . . . .
F6 F 0.2021(5) 0.4444(4) 0.3847(4) 0.109(2) Uani 1 1 d . . . . .
F7 F 0.2545(4) 0.2673(4) 0.1693(4) 0.113(2) Uani 1 1 d . . . . .
F8 F 0.4158(4) 0.2606(3) 0.2688(3) 0.0795(19) Uani 1 1 d . . . . .
F9 F 0.8494(5) 0.5554(4) 0.4473(5) 0.121(3) Uani 1 1 d . . . . .
F10 F 0.9351(6) 0.5989(4) 0.3603(6) 0.156(4) Uani 1 1 d . . . . .
F11 F 1.0105(5) 0.3493(4) 0.2863(4) 0.119(3) Uani 1 1 d . . . . .
F12 F 0.9259(4) 0.3052(4) 0.3742(4) 0.100(2) Uani 1 1 d . . . . .
O1 O 0.7114(4) 0.6088(3) 0.1501(3) 0.0527(17) Uani 1 1 d . . . . .
O2 O 0.7126(4) 0.3367(3) 0.0485(4) 0.0620(19) Uani 1 1 d . . . . .
O3 O 0.5768(4) 0.4344(4) 0.2445(4) 0.0592(18) Uani 1 1 d . . . . .
N1 N 0.5452(5) 0.3987(4) 0.3400(5) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.6616(6) 0.3756(4) 0.4467(4) 0.057(2) Uani 1 1 d . . . . .
N3 N 0.6971(6) 0.4179(4) 0.3477(5) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.6914(6) 0.5338(5) 0.1494(5) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.7111(5) 0.4733(5) 0.0955(5) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.6924(6) 0.3992(5) 0.1009(5) 0.044(2) Uani 1 1 d . . . . .
C4 C 0.6536(6) 0.3842(5) 0.1529(5) 0.052(3) Uani 1 1 d . . . . .
H4 H 0.642239 0.333690 0.154548 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6322(6) 0.4464(6) 0.2020(5) 0.044(2) Uani 1 1 d . . . . .
C6 C 0.6522(6) 0.5214(5) 0.2035(5) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.639968 0.563091 0.239714 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7686(7) 0.4815(5) -0.1700(5) 0.054(3) Uani 1 1 d . . . . .
C8 C 0.8230(8) 0.4582(6) -0.2138(7) 0.059(3) Uani 1 1 d . . . . .
C9 C 0.7889(10) 0.4285(6) -0.2972(7) 0.070(3) Uani 1 1 d . . . . .
C10 C 0.7008(10) 0.4180(6) -0.3397(7) 0.084(4) Uani 1 1 d . . . . .
H10 H 0.678418 0.396454 -0.395926 0.100 Uiso 1 1 calc R U . . .
C11 C 0.6458(9) 0.4399(6) -0.2976(8) 0.076(4) Uani 1 1 d . . . . .
C12 C 0.6786(7) 0.4710(6) -0.2157(7) 0.065(3) Uani 1 1 d . . . . .
C13 C 0.8455(7) 0.6847(5) 0.1290(6) 0.059(3) Uani 1 1 d . . . . .
C14 C 0.8405(7) 0.7452(6) 0.2033(6) 0.098(4) Uani 1 1 d . . . . .
H14A H 0.791473 0.772969 0.186989 0.148 Uiso 1 1 calc R U . . .
H14B H 0.895591 0.781407 0.229870 0.148 Uiso 1 1 calc R U . . .
H14C H 0.831219 0.719609 0.239978 0.148 Uiso 1 1 calc R U . . .
C15 C 0.8667(8) 0.7258(6) 0.0723(7) 0.102(4) Uani 1 1 d . . . . .
H15A H 0.866719 0.687233 0.024117 0.153 Uiso 1 1 calc R U . . .
H15B H 0.924616 0.757801 0.099693 0.153 Uiso 1 1 calc R U . . .
H15C H 0.821894 0.757943 0.057764 0.153 Uiso 1 1 calc R U . . .
C16 C 0.9180(7) 0.6353(6) 0.1533(7) 0.099(4) Uani 1 1 d . . . . .
H16A H 0.921486 0.598655 0.105519 0.149 Uiso 1 1 calc R U . . .
H16B H 0.903453 0.607500 0.186302 0.149 Uiso 1 1 calc R U . . .
H16C H 0.974783 0.668668 0.183584 0.149 Uiso 1 1 calc R U . . .
C17 C 0.6433(7) 0.6497(6) 0.0167(6) 0.061(3) Uani 1 1 d . . . . .
C18 C 0.6233(7) 0.7230(6) 0.0737(7) 0.091(4) Uani 1 1 d . . . . .
H18A H 0.567855 0.737274 0.044896 0.136 Uiso 1 1 calc R U . . .
H18B H 0.671112 0.765663 0.091096 0.136 Uiso 1 1 calc R U . . .
H18C H 0.618493 0.711245 0.120205 0.136 Uiso 1 1 calc R U . . .
C19 C 0.6550(7) 0.6686(6) -0.0555(6) 0.094(4) Uani 1 1 d . . . . .
H19A H 0.677114 0.626482 -0.085273 0.141 Uiso 1 1 calc R U . . .
H19B H 0.697004 0.715869 -0.036533 0.141 Uiso 1 1 calc R U . . .
H19C H 0.598190 0.675519 -0.090183 0.141 Uiso 1 1 calc R U . . .
C20 C 0.5636(6) 0.5833(6) -0.0133(6) 0.080(3) Uani 1 1 d . . . . .
H20A H 0.510307 0.598675 -0.044314 0.121 Uiso 1 1 calc R U . . .
H20B H 0.555017 0.572795 0.032423 0.121 Uiso 1 1 calc R U . . .
H20C H 0.575987 0.536978 -0.046808 0.121 Uiso 1 1 calc R U . . .
C21 C 0.8661(7) 0.3334(7) 0.0150(8) 0.085(4) Uani 1 1 d . . . . .
C22 C 0.9156(8) 0.3908(7) 0.0982(7) 0.119(5) Uani 1 1 d . . . . .
H22A H 0.914332 0.443107 0.095368 0.179 Uiso 1 1 calc R U . . .
H22B H 0.976675 0.382029 0.117009 0.179 Uiso 1 1 calc R U . . .
H22C H 0.887133 0.383813 0.135023 0.179 Uiso 1 1 calc R U . . .
C23 C 0.8669(9) 0.2514(7) 0.0182(10) 0.166(7) Uani 1 1 d . . . . .
H23A H 0.831041 0.241971 0.048637 0.249 Uiso 1 1 calc R U . . .
H23B H 0.927463 0.244318 0.043939 0.249 Uiso 1 1 calc R U . . .
H23C H 0.842797 0.215483 -0.035940 0.249 Uiso 1 1 calc R U . . .
C24 C 0.9155(9) 0.3473(8) -0.0412(10) 0.167(7) Uani 1 1 d . . . . .
H24A H 0.884924 0.312757 -0.095372 0.250 Uiso 1 1 calc R U . . .
H24B H 0.976035 0.337407 -0.021697 0.250 Uiso 1 1 calc R U . . .
H24C H 0.916028 0.400529 -0.041424 0.250 Uiso 1 1 calc R U . . .
C25 C 0.6713(8) 0.2931(6) -0.1096(6) 0.074(3) Uani 1 1 d . . . . .
C26 C 0.6500(8) 0.2118(6) -0.1023(7) 0.117(5) Uani 1 1 d . . . . .
H26A H 0.600518 0.181314 -0.149602 0.176 Uiso 1 1 calc R U . . .
H26B H 0.634436 0.217516 -0.054907 0.176 Uiso 1 1 calc R U . . .
H26C H 0.701657 0.185824 -0.097834 0.176 Uiso 1 1 calc R U . . .
C27 C 0.7043(9) 0.2813(6) -0.1815(6) 0.107(5) Uani 1 1 d . . . . .
H27A H 0.655538 0.254923 -0.231182 0.161 Uiso 1 1 calc R U . . .
H27B H 0.751819 0.250284 -0.175061 0.161 Uiso 1 1 calc R U . . .
H27C H 0.726115 0.331169 -0.182981 0.161 Uiso 1 1 calc R U . . .
C28 C 0.5848(8) 0.3292(7) -0.1267(7) 0.112(5) Uani 1 1 d . . . . .
H28A H 0.595097 0.376950 -0.138053 0.167 Uiso 1 1 calc R U . . .
H28B H 0.566890 0.339863 -0.080191 0.167 Uiso 1 1 calc R U . . .
H28C H 0.538221 0.293242 -0.172721 0.167 Uiso 1 1 calc R U . . .
C29 C 0.6096(7) 0.4158(5) 0.3122(6) 0.051(3) Uani 1 1 d . . . . .
C30 C 0.5763(7) 0.3776(5) 0.4047(6) 0.053(3) Uani 1 1 d . . . . .
C31 C 0.7170(6) 0.3977(5) 0.4144(6) 0.048(2) Uani 1 1 d . . . . .
C32 C 0.3964(7) 0.3536(6) 0.3792(7) 0.057(3) Uani 1 1 d . . . . .
C33 C 0.3411(9) 0.4001(6) 0.4065(8) 0.067(3) Uani 1 1 d . . . . .
C34 C 0.2555(9) 0.3997(6) 0.3545(9) 0.070(3) Uani 1 1 d . . . . .
C35 C 0.2255(7) 0.3569(7) 0.2770(9) 0.077(3) Uani 1 1 d . . . . .
H35 H 0.167727 0.356866 0.243020 0.093 Uiso 1 1 calc R U . . .
C36 C 0.2821(9) 0.3125(6) 0.2485(7) 0.069(3) Uani 1 1 d . . . . .
C37 C 0.3649(8) 0.3078(6) 0.2979(8) 0.060(3) Uani 1 1 d . . . . .
C38 C 0.8846(7) 0.4280(8) 0.4132(6) 0.066(3) Uani 1 1 d . . . . .
C39 C 0.8886(8) 0.5023(8) 0.4081(7) 0.079(4) Uani 1 1 d . . . . .
C40 C 0.9323(10) 0.5256(8) 0.3632(9) 0.101(4) Uani 1 1 d . . . . .
C41 C 0.9740(8) 0.4765(9) 0.3222(8) 0.092(4) Uani 1 1 d . . . . .
H41 H 1.004211 0.492717 0.292462 0.111 Uiso 1 1 calc R U . . .
C42 C 0.9705(7) 0.4039(9) 0.3257(7) 0.079(4) Uani 1 1 d . . . . .
C43 C 0.9277(7) 0.3788(7) 0.3708(7) 0.065(3) Uani 1 1 d . . . . .
Ni2 Ni 0.25294(8) 0.03882(7) 0.49033(7) 0.0493(4) Uani 1 1 d . . . . .
S4 S 0.1758(2) 0.0341(2) 0.57080(19) 0.1075(13) Uani 1 1 d . . . . .
S5 S 0.16497(19) 0.09222(17) 0.02666(16) 0.0719(8) Uani 1 1 d . . . . .
S6 S 0.4899(2) 0.14907(18) 0.04258(18) 0.0832(10) Uani 1 1 d . . . . .
P3 P 0.25864(18) 0.16454(15) 0.50495(16) 0.0542(7) Uani 1 1 d . . . . .
P4 P 0.25666(16) -0.08656(15) 0.44423(16) 0.0533(7) Uani 1 1 d . . . . .
F13 F 0.3811(4) 0.0635(4) 0.6679(4) 0.107(2) Uani 1 1 d . . . . .
F14 F 0.4570(5) 0.0766(4) 0.8221(4) 0.108(2) Uani 1 1 d . . . . .
F15 F 0.1748(5) 0.0416(6) 0.8436(4) 0.176(4) Uani 1 1 d . . . . .
F16 F 0.0960(4) 0.0239(4) 0.6884(4) 0.095(2) Uani 1 1 d . . . . .
F17 F 0.1490(5) -0.0625(4) 0.0544(4) 0.109(2) Uani 1 1 d . . . . .
F18 F 0.0666(6) -0.1044(5) 0.1447(5) 0.150(3) Uani 1 1 d . . . . .
F19 F -0.0107(5) 0.1453(5) 0.2152(5) 0.138(3) Uani 1 1 d . . . . .
F20 F 0.0720(4) 0.1885(4) 0.1263(5) 0.113(3) Uani 1 1 d . . . . .
F21 F 0.5762(4) 0.2310(3) 0.2235(3) 0.0789(18) Uani 1 1 d . . . . .
F22 F 0.7428(4) 0.2326(4) 0.3154(4) 0.110(2) Uani 1 1 d . . . . .
F23 F 0.8007(5) 0.0848(5) 0.0872(5) 0.152(3) Uani 1 1 d . . . . .
F24 F 0.6305(5) 0.0725(3) -0.0022(4) 0.107(2) Uani 1 1 d . . . . .
O4 O 0.2999(4) 0.1781(3) 0.4366(4) 0.0599(18) Uani 1 1 d . . . . .
O5 O 0.2907(4) -0.0973(3) 0.3667(4) 0.0576(18) Uani 1 1 d . . . . .
O6 O 0.4239(4) 0.0471(3) 0.2424(4) 0.0549(17) Uani 1 1 d . . . . .
N4 N 0.3008(5) 0.0699(4) 0.1454(4) 0.047(2) Uani 1 1 d . . . . .
N5 N 0.3333(6) 0.1156(4) 0.0463(5) 0.058(2) Uani 1 1 d . . . . .
N6 N 0.4534(5) 0.0900(4) 0.1491(5) 0.050(2) Uani 1 1 d . . . . .
C51 C 0.3162(6) 0.1083(5) 0.3903(5) 0.042(2) Uani 1 1 d . . . . .
C52 C 0.2958(6) 0.0400(5) 0.4066(5) 0.044(2) Uani 1 1 d . . . . .
C53 C 0.3126(6) -0.0264(5) 0.3561(5) 0.045(2) Uani 1 1 d . . . . .
C54 C 0.3506(6) -0.0269(5) 0.2998(5) 0.044(2) Uani 1 1 d . . . . .
H54 H 0.362559 -0.073005 0.269390 0.053 Uiso 1 1 calc R U . . .
C55 C 0.3707(6) 0.0444(6) 0.2897(5) 0.043(2) Uani 1 1 d . . . . .
C56 C 0.3554(6) 0.1130(5) 0.3345(5) 0.044(2) Uani 1 1 d . . . . .
H56 H 0.370565 0.160529 0.327915 0.053 Uiso 1 1 calc R U . . .
C57 C 0.2341(7) 0.0422(6) 0.6703(6) 0.060(3) Uani 1 1 d . . . . .
C58 C 0.3251(8) 0.0554(6) 0.7091(7) 0.069(3) Uani 1 1 d . . . . .
C59 C 0.3656(8) 0.0630(6) 0.7898(8) 0.073(3) Uani 1 1 d . . . . .
C60 C 0.3189(11) 0.0582(7) 0.8375(7) 0.108(5) Uani 1 1 d . . . . .
H60 H 0.346234 0.063515 0.892220 0.129 Uiso 1 1 calc R U . . .
C61 C 0.2285(10) 0.0449(7) 0.7996(8) 0.087(4) Uani 1 1 d . . . . .
C62 C 0.1861(8) 0.0379(6) 0.7205(7) 0.061(3) Uani 1 1 d . . . . .
C63 C 0.1465(7) 0.1981(7) 0.4704(7) 0.074(3) Uani 1 1 d . . . . .
C64 C 0.0834(7) 0.1256(6) 0.4080(7) 0.102(4) Uani 1 1 d . . . . .
H64A H 0.028142 0.140377 0.379600 0.153 Uiso 1 1 calc R U . . .
H64B H 0.071403 0.089978 0.434945 0.153 Uiso 1 1 calc R U . . .
H64C H 0.110852 0.100733 0.370072 0.153 Uiso 1 1 calc R U . . .
C65 C 0.1506(8) 0.2617(6) 0.4282(8) 0.112(5) Uani 1 1 d . . . . .
H65A H 0.160550 0.238769 0.378354 0.168 Uiso 1 1 calc R U . . .
H65B H 0.198857 0.303376 0.463390 0.168 Uiso 1 1 calc R U . . .
H65C H 0.094916 0.282048 0.416763 0.168 Uiso 1 1 calc R U . . .
C66 C 0.1141(8) 0.2292(8) 0.5401(8) 0.133(5) Uani 1 1 d . . . . .
H66A H 0.052412 0.235965 0.519414 0.199 Uiso 1 1 calc R U . . .
H66B H 0.149833 0.278667 0.575016 0.199 Uiso 1 1 calc R U . . .
H66C H 0.119452 0.192938 0.570343 0.199 Uiso 1 1 calc R U . . .
C67 C 0.3405(7) 0.2375(6) 0.5958(6) 0.069(3) Uani 1 1 d . . . . .
C68 C 0.3504(8) 0.3193(6) 0.5870(7) 0.106(5) Uani 1 1 d . . . . .
H68A H 0.359215 0.315469 0.536832 0.160 Uiso 1 1 calc R U . . .
H68B H 0.401167 0.351998 0.631462 0.160 Uiso 1 1 calc R U . . .
H68C H 0.297092 0.341685 0.587140 0.160 Uiso 1 1 calc R U . . .
C69 C 0.3197(8) 0.2409(6) 0.6726(6) 0.090(4) Uani 1 1 d . . . . .
H69A H 0.270281 0.269002 0.673531 0.135 Uiso 1 1 calc R U . . .
H69B H 0.371511 0.267117 0.719725 0.135 Uiso 1 1 calc R U . . .
H69C H 0.304225 0.188773 0.672518 0.135 Uiso 1 1 calc R U . . .
C70 C 0.4317(7) 0.2073(6) 0.6036(7) 0.095(4) Uani 1 1 d . . . . .
H70A H 0.450620 0.213722 0.560848 0.142 Uiso 1 1 calc R U . . .
H70B H 0.424652 0.152903 0.599428 0.142 Uiso 1 1 calc R U . . .
H70C H 0.475988 0.236478 0.655137 0.142 Uiso 1 1 calc R U . . .
C71 C 0.1478(8) -0.1523(7) 0.3936(8) 0.087(4) Uani 1 1 d . . . . .
C72 C 0.0790(8) -0.1031(7) 0.3591(8) 0.129(5) Uani 1 1 d . . . . .
H72A H 0.103066 -0.073878 0.332061 0.194 Uiso 1 1 calc R U . . .
H72B H 0.065926 -0.067726 0.402435 0.194 Uiso 1 1 calc R U . . .
H72C H 0.024852 -0.136953 0.321036 0.194 Uiso 1 1 calc R U . . .
C73 C 0.1494(8) -0.2211(7) 0.3210(8) 0.127(5) Uani 1 1 d . . . . .
H73A H 0.096806 -0.259318 0.302569 0.191 Uiso 1 1 calc R U . . .
H73B H 0.202001 -0.244645 0.337939 0.191 Uiso 1 1 calc R U . . .
H73C H 0.150388 -0.201668 0.277553 0.191 Uiso 1 1 calc R U . . .
C74 C 0.1188(9) -0.1823(8) 0.4524(9) 0.169(7) Uani 1 1 d . . . . .
H74A H 0.118788 -0.138899 0.496909 0.253 Uiso 1 1 calc R U . . .
H74B H 0.159709 -0.215258 0.472638 0.253 Uiso 1 1 calc R U . . .
H74C H 0.059429 -0.211765 0.424981 0.253 Uiso 1 1 calc R U . . .
C75 C 0.3461(7) -0.1292(6) 0.5046(7) 0.071(3) Uani 1 1 d . . . . .
C76 C 0.3543(7) -0.2107(6) 0.4575(7) 0.094(4) Uani 1 1 d . . . . .
H76A H 0.302539 -0.246666 0.447874 0.141 Uiso 1 1 calc R U . . .
H76B H 0.407334 -0.226664 0.488317 0.141 Uiso 1 1 calc R U . . .
H76C H 0.358317 -0.210342 0.406531 0.141 Uiso 1 1 calc R U . . .
C77 C 0.3297(8) -0.1319(6) 0.5830(7) 0.104(4) Uani 1 1 d . . . . .
H77A H 0.274577 -0.165918 0.568462 0.156 Uiso 1 1 calc R U . . .
H77B H 0.325832 -0.080276 0.613542 0.156 Uiso 1 1 calc R U . . .
H77C H 0.378486 -0.151233 0.615319 0.156 Uiso 1 1 calc R U . . .
C78 C 0.4329(7) -0.0737(6) 0.5264(7) 0.089(4) Uani 1 1 d . . . . .
H78A H 0.436618 -0.065021 0.478246 0.133 Uiso 1 1 calc R U . . .
H78B H 0.483649 -0.096652 0.550326 0.133 Uiso 1 1 calc R U . . .
H78C H 0.432853 -0.024793 0.564441 0.133 Uiso 1 1 calc R U . . .
C79 C 0.3895(7) 0.0709(5) 0.1763(5) 0.043(2) Uani 1 1 d . . . . .
C80 C 0.2783(6) 0.0921(5) 0.0798(5) 0.050(3) Uani 1 1 d . . . . .
C81 C 0.4184(7) 0.1136(5) 0.0849(7) 0.057(3) Uani 1 1 d . . . . .
C82 C 0.1133(7) 0.0618(7) 0.0869(6) 0.061(3) Uani 1 1 d . . . . .
C83 C 0.1080(7) -0.0116(7) 0.0951(7) 0.072(3) Uani 1 1 d . . . . .
C84 C 0.0656(9) -0.0310(8) 0.1406(8) 0.089(4) Uani 1 1 d . . . . .
C85 C 0.0262(8) 0.0190(10) 0.1804(8) 0.099(5) Uani 1 1 d . . . . .
H85 H -0.002443 0.004334 0.212122 0.119 Uiso 1 1 calc R U . . .
C86 C 0.0280(8) 0.0929(9) 0.1743(7) 0.081(4) Uani 1 1 d . . . . .
C87 C 0.0706(7) 0.1148(8) 0.1280(7) 0.076(3) Uani 1 1 d . . . . .
C88 C 0.5964(7) 0.1487(6) 0.1078(7) 0.060(3) Uani 1 1 d . . . . .
C89 C 0.6286(8) 0.1902(6) 0.1890(7) 0.059(3) Uani 1 1 d . . . . .
C90 C 0.7156(9) 0.1915(6) 0.2361(7) 0.069(3) Uani 1 1 d . . . . .
C91 C 0.7755(8) 0.1583(7) 0.2046(8) 0.085(4) Uani 1 1 d . . . . .
H91 H 0.835488 0.162614 0.236385 0.102 Uiso 1 1 calc R U . . .
C92 C 0.7435(9) 0.1185(7) 0.1246(9) 0.087(4) Uani 1 1 d . . . . .
C93 C 0.6581(10) 0.1140(6) 0.0777(7) 0.074(3) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
C2 Ni1 P1 81.5(3) . . ?
C2 Ni1 P2 81.7(3) . . ?
P1 Ni1 P2 163.09(10) . . ?
C2 Ni1 S1 169.9(3) . . ?
P1 Ni1 S1 91.58(11) . . ?
P2 Ni1 S1 104.99(11) . . ?
C7 S1 Ni1 118.1(3) . . ?
C32 S2 C30 102.4(5) . . ?
C38 S3 C31 101.6(5) . . ?
O1 P1 C17 98.6(4) . . ?
O1 P1 C13 98.1(4) . . ?
C17 P1 C13 114.1(5) . . ?
O1 P1 Ni1 105.6(2) . . ?
C17 P1 Ni1 116.2(3) . . ?
C13 P1 Ni1 119.3(3) . . ?
O2 P2 C25 97.2(4) . . ?
O2 P2 C21 100.1(5) . . ?
C25 P2 C21 113.4(5) . . ?
O2 P2 Ni1 104.8(2) . . ?
C25 P2 Ni1 121.7(4) . . ?
C21 P2 Ni1 114.6(4) . . ?
C1 O1 P1 111.6(5) . . ?
C3 O2 P2 113.3(5) . . ?
C29 O3 C5 120.5(7) . . ?
C30 N1 C29 112.7(9) . . ?
C31 N2 C30 111.8(8) . . ?
C31 N3 C29 112.8(8) . . ?
O1 C1 C2 118.9(7) . . ?
O1 C1 C6 118.8(8) . . ?
C2 C1 C6 122.3(8) . . ?
C1 C2 C3 115.4(8) . . ?
C1 C2 Ni1 121.7(6) . . ?
C3 C2 Ni1 122.7(7) . . ?
C4 C3 O2 118.5(8) . . ?
C4 C3 C2 124.2(9) . . ?
O2 C3 C2 117.3(8) . . ?
C5 C4 C3 117.2(9) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
C4 C5 C6 122.4(8) . . ?
C4 C5 O3 120.3(8) . . ?
C6 C5 O3 116.6(8) . . ?
C5 C6 C1 118.3(8) . . ?
C5 C6 H6 120.9 . . ?
C1 C6 H6 120.9 . . ?
C8 C7 C12 114.8(9) . . ?
C8 C7 S1 119.9(9) . . ?
C12 C7 S1 125.1(8) . . ?
F1 C8 C7 119.9(10) . . ?
F1 C8 C9 118.5(10) . . ?
C7 C8 C9 121.5(11) . . ?
C10 C9 F2 120.7(12) . . ?
C10 C9 C8 122.1(11) . . ?
F2 C9 C8 117.2(12) . . ?
C9 C10 C11 117.3(12) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 H10 121.3 . . ?
F3 C11 C10 120.1(12) . . ?
F3 C11 C12 118.7(12) . . ?
C10 C11 C12 121.2(13) . . ?
F4 C12 C11 117.6(11) . . ?
F4 C12 C7 119.3(10) . . ?
C11 C12 C7 123.0(11) . . ?
C14 C13 C16 110.8(9) . . ?
C14 C13 C15 109.8(8) . . ?
C16 C13 C15 109.2(9) . . ?
C14 C13 P1 113.1(7) . . ?
C16 C13 P1 103.4(7) . . ?
C15 C13 P1 110.3(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C20 109.7(9) . . ?
C19 C17 C18 110.0(8) . . ?
C20 C17 C18 108.4(8) . . ?
C19 C17 P1 112.2(7) . . ?
C20 C17 P1 104.5(6) . . ?
C18 C17 P1 111.9(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 110.3(12) . . ?
C23 C21 C24 110.4(11) . . ?
C22 C21 C24 106.9(10) . . ?
C23 C21 P2 114.7(8) . . ?
C22 C21 P2 104.1(8) . . ?
C24 C21 P2 110.1(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C27 109.8(10) . . ?
C28 C25 C26 108.4(9) . . ?
C27 C25 C26 107.4(8) . . ?
C28 C25 P2 105.5(7) . . ?
C27 C25 P2 112.1(7) . . ?
C26 C25 P2 113.5(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 N3 121.5(9) . . ?
O3 C29 N1 112.2(9) . . ?
N3 C29 N1 126.2(9) . . ?
N1 C30 N2 128.2(9) . . ?
N1 C30 S2 119.1(8) . . ?
N2 C30 S2 112.6(7) . . ?
N2 C31 N3 128.1(9) . . ?
N2 C31 S3 112.4(7) . . ?
N3 C31 S3 119.5(7) . . ?
C33 C32 C37 118.0(11) . . ?
C33 C32 S2 120.0(10) . . ?
C37 C32 S2 121.8(9) . . ?
F5 C33 C32 121.0(13) . . ?
F5 C33 C34 118.8(11) . . ?
C32 C33 C34 120.2(11) . . ?
C35 C34 F6 119.9(13) . . ?
C35 C34 C33 122.0(11) . . ?
F6 C34 C33 118.2(12) . . ?
C34 C35 C36 118.0(12) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
C37 C36 F7 117.4(12) . . ?
C37 C36 C35 122.2(11) . . ?
F7 C36 C35 120.3(13) . . ?
F8 C37 C36 120.3(12) . . ?
F8 C37 C32 120.2(11) . . ?
C36 C37 C32 119.5(10) . . ?
C39 C38 C43 115.5(11) . . ?
C39 C38 S3 121.7(10) . . ?
C43 C38 S3 122.8(10) . . ?
F9 C39 C38 120.7(12) . . ?
F9 C39 C40 117.3(13) . . ?
C38 C39 C40 122.0(11) . . ?
F10 C40 C41 118.4(15) . . ?
F10 C40 C39 120.1(14) . . ?
C41 C40 C39 121.5(13) . . ?
C42 C41 C40 117.7(13) . . ?
C42 C41 H41 121.2 . . ?
C40 C41 H41 121.2 . . ?
C41 C42 F11 122.4(13) . . ?
C41 C42 C43 122.2(11) . . ?
F11 C42 C43 115.3(13) . . ?
F12 C43 C38 117.6(12) . . ?
F12 C43 C42 121.3(12) . . ?
C38 C43 C42 121.1(11) . . ?
C52 Ni2 P4 81.4(3) . . ?
C52 Ni2 P3 81.9(3) . . ?
P4 Ni2 P3 163.14(11) . . ?
C52 Ni2 S4 168.7(3) . . ?
P4 Ni2 S4 98.52(13) . . ?
P3 Ni2 S4 97.46(13) . . ?
C57 S4 Ni2 118.4(4) . . ?
C80 S5 C82 101.2(5) . . ?
C88 S6 C81 103.6(5) . . ?
O4 P3 C67 98.4(4) . . ?
O4 P3 C63 100.5(4) . . ?
C67 P3 C63 112.4(5) . . ?
O4 P3 Ni2 105.2(2) . . ?
C67 P3 Ni2 120.8(4) . . ?
C63 P3 Ni2 115.3(4) . . ?
O5 P4 C75 97.5(4) . . ?
O5 P4 C71 100.2(5) . . ?
C75 P4 C71 113.3(5) . . ?
O5 P4 Ni2 105.5(2) . . ?
C75 P4 Ni2 118.6(4) . . ?
C71 P4 Ni2 117.1(4) . . ?
C51 O4 P3 112.0(5) . . ?
C53 O5 P4 112.6(5) . . ?
C79 O6 C55 117.9(7) . . ?
C80 N4 C79 111.5(8) . . ?
C81 N5 C80 113.2(8) . . ?
C81 N6 C79 110.7(8) . . ?
C56 C51 C52 125.0(8) . . ?
C56 C51 O4 117.2(8) . . ?
C52 C51 O4 117.7(8) . . ?
C51 C52 C53 113.2(8) . . ?
C51 C52 Ni2 123.0(7) . . ?
C53 C52 Ni2 123.7(7) . . ?
C54 C53 O5 118.1(8) . . ?
C54 C53 C52 125.3(8) . . ?
O5 C53 C52 116.6(7) . . ?
C53 C54 C55 116.9(8) . . ?
C53 C54 H54 121.5 . . ?
C55 C54 H54 121.5 . . ?
C56 C55 C54 122.8(8) . . ?
C56 C55 O6 118.7(8) . . ?
C54 C55 O6 117.4(8) . . ?
C55 C56 C51 116.5(8) . . ?
C55 C56 H56 121.7 . . ?
C51 C56 H56 121.7 . . ?
C58 C57 C62 113.6(10) . . ?
C58 C57 S4 127.7(8) . . ?
C62 C57 S4 118.7(9) . . ?
C57 C58 C59 123.4(10) . . ?
C57 C58 F13 120.2(10) . . ?
C59 C58 F13 116.4(11) . . ?
C60 C59 F14 119.2(13) . . ?
C60 C59 C58 122.5(12) . . ?
F14 C59 C58 118.2(11) . . ?
C59 C60 C61 114.6(12) . . ?
C59 C60 H60 122.7 . . ?
C61 C60 H60 122.7 . . ?
C62 C61 C60 124.5(11) . . ?
C62 C61 F15 116.3(13) . . ?
C60 C61 F15 119.1(12) . . ?
F16 C62 C61 120.0(11) . . ?
F16 C62 C57 118.7(10) . . ?
C61 C62 C57 121.2(11) . . ?
C66 C63 C64 110.7(10) . . ?
C66 C63 C65 109.8(10) . . ?
C64 C63 C65 108.6(10) . . ?
C66 C63 P3 111.5(8) . . ?
C64 C63 P3 104.9(8) . . ?
C65 C63 P3 111.2(7) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C69 110.8(8) . . ?
C68 C67 C70 107.4(8) . . ?
C69 C67 C70 108.8(9) . . ?
C68 C67 P3 113.4(8) . . ?
C69 C67 P3 111.7(7) . . ?
C70 C67 P3 104.3(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C74 C71 C72 108.5(11) . . ?
C74 C71 C73 111.0(11) . . ?
C72 C71 C73 107.4(11) . . ?
C74 C71 P4 112.2(9) . . ?
C72 C71 P4 106.1(8) . . ?
C73 C71 P4 111.4(8) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C78 109.0(9) . . ?
C76 C75 C77 109.3(8) . . ?
C78 C75 C77 110.3(9) . . ?
C76 C75 P4 113.0(7) . . ?
C78 C75 P4 104.8(7) . . ?
C77 C75 P4 110.4(8) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N4 C79 N6 129.0(8) . . ?
N4 C79 O6 119.3(8) . . ?
N6 C79 O6 111.7(9) . . ?
N4 C80 N5 127.2(9) . . ?
N4 C80 S5 119.7(7) . . ?
N5 C80 S5 113.0(7) . . ?
N5 C81 N6 128.2(9) . . ?
N5 C81 S6 112.3(8) . . ?
N6 C81 S6 119.4(8) . . ?
C83 C82 C87 116.0(10) . . ?
C83 C82 S5 125.6(9) . . ?
C87 C82 S5 118.3(10) . . ?
C84 C83 F17 122.4(13) . . ?
C84 C83 C82 122.2(12) . . ?
F17 C83 C82 115.4(10) . . ?
C85 C84 C83 122.1(14) . . ?
C85 C84 F18 121.5(14) . . ?
C83 C84 F18 116.4(13) . . ?
C84 C85 C86 118.8(13) . . ?
C84 C85 H85 120.6 . . ?
C86 C85 H85 120.6 . . ?
F19 C86 C85 120.0(14) . . ?
F19 C86 C87 119.2(14) . . ?
C85 C86 C87 120.7(12) . . ?
F20 C87 C86 117.8(12) . . ?
F20 C87 C82 122.0(12) . . ?
C86 C87 C82 120.1(12) . . ?
C89 C88 C93 115.7(11) . . ?
C89 C88 S6 123.6(9) . . ?
C93 C88 S6 120.2(10) . . ?
F21 C89 C90 118.6(11) . . ?
F21 C89 C88 120.8(11) . . ?
C90 C89 C88 120.6(10) . . ?
F22 C90 C91 119.6(12) . . ?
F22 C90 C89 117.8(11) . . ?
C91 C90 C89 122.4(11) . . ?
C92 C91 C90 116.3(12) . . ?
C92 C91 H91 121.9 . . ?
C90 C91 H91 121.9 . . ?
C93 C92 C91 122.4(12) . . ?
C93 C92 F23 117.5(13) . . ?
C91 C92 F23 120.0(13) . . ?
C92 C93 F24 119.2(12) . . ?
C92 C93 C88 122.4(12) . . ?
F24 C93 C88 118.4(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C2 1.905(8) . ?
Ni1 P1 2.183(3) . ?
Ni1 P2 2.209(3) . ?
Ni1 S1 2.234(3) . ?
S1 C7 1.757(9) . ?
S2 C32 1.748(11) . ?
S2 C30 1.773(9) . ?
S3 C38 1.742(10) . ?
S3 C31 1.755(9) . ?
P1 O1 1.656(6) . ?
P1 C17 1.849(10) . ?
P1 C13 1.879(9) . ?
P2 O2 1.660(6) . ?
P2 C25 1.838(10) . ?
P2 C21 1.874(11) . ?
F1 C8 1.352(11) . ?
F2 C9 1.368(11) . ?
F3 C11 1.340(13) . ?
F4 C12 1.339(10) . ?
F5 C33 1.315(11) . ?
F6 C34 1.345(11) . ?
F7 C36 1.362(11) . ?
F8 C37 1.329(10) . ?
F9 C39 1.339(12) . ?
F10 C40 1.338(12) . ?
F11 C42 1.365(11) . ?
F12 C43 1.347(11) . ?
O1 C1 1.370(9) . ?
O2 C3 1.390(9) . ?
O3 C29 1.326(10) . ?
O3 C5 1.401(9) . ?
N1 C30 1.300(11) . ?
N1 C29 1.344(10) . ?
N2 C31 1.317(10) . ?
N2 C30 1.337(11) . ?
N3 C31 1.319(10) . ?
N3 C29 1.329(11) . ?
C1 C2 1.379(10) . ?
C1 C6 1.394(10) . ?
C2 C3 1.393(10) . ?
C3 C4 1.371(10) . ?
C4 C5 1.364(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.364(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.371(12) . ?
C7 C12 1.378(13) . ?
C8 C9 1.376(13) . ?
C9 C10 1.341(14) . ?
C10 C11 1.353(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.355(13) . ?
C13 C14 1.519(12) . ?
C13 C16 1.522(13) . ?
C13 C15 1.544(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.522(12) . ?
C17 C20 1.542(12) . ?
C17 C18 1.560(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.495(14) . ?
C21 C22 1.508(14) . ?
C21 C24 1.551(15) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28 1.532(14) . ?
C25 C27 1.539(12) . ?
C25 C26 1.542(13) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C32 C33 1.363(13) . ?
C32 C37 1.394(13) . ?
C33 C34 1.387(15) . ?
C34 C35 1.324(14) . ?
C35 C36 1.370(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.358(14) . ?
C38 C39 1.370(14) . ?
C38 C43 1.374(13) . ?
C39 C40 1.371(15) . ?
C40 C41 1.343(15) . ?
C41 C42 1.328(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.379(14) . ?
Ni2 C52 1.879(8) . ?
Ni2 P4 2.193(3) . ?
Ni2 P3 2.201(3) . ?
Ni2 S4 2.225(3) . ?
S4 C57 1.718(10) . ?
S5 C80 1.752(10) . ?
S5 C82 1.758(9) . ?
S6 C88 1.732(11) . ?
S6 C81 1.759(9) . ?
P3 O4 1.662(6) . ?
P3 C67 1.844(10) . ?
P3 C63 1.885(11) . ?
P4 O5 1.649(6) . ?
P4 C75 1.846(10) . ?
P4 C71 1.847(11) . ?
F13 C58 1.372(10) . ?
F14 C59 1.362(12) . ?
F15 C61 1.364(12) . ?
F16 C62 1.343(11) . ?
F17 C83 1.350(11) . ?
F18 C84 1.348(13) . ?
F19 C86 1.342(12) . ?
F20 C87 1.337(12) . ?
F21 C89 1.336(10) . ?
F22 C90 1.345(11) . ?
F23 C92 1.380(12) . ?
F24 C93 1.354(11) . ?
O4 C51 1.398(9) . ?
O5 C53 1.390(9) . ?
O6 C79 1.356(9) . ?
O6 C55 1.406(9) . ?
N4 C80 1.321(10) . ?
N4 C79 1.339(10) . ?
N5 C81 1.319(11) . ?
N5 C80 1.338(10) . ?
N6 C81 1.326(11) . ?
N6 C79 1.342(10) . ?
C51 C56 1.382(10) . ?
C51 C52 1.392(11) . ?
C52 C53 1.393(11) . ?
C53 C54 1.356(10) . ?
C54 C55 1.388(11) . ?
C54 H54 0.9300 . ?
C55 C56 1.364(10) . ?
C56 H56 0.9300 . ?
C57 C58 1.367(13) . ?
C57 C62 1.392(12) . ?
C58 C59 1.372(14) . ?
C59 C60 1.339(14) . ?
C60 C61 1.357(16) . ?
C60 H60 0.9300 . ?
C61 C62 1.353(14) . ?
C63 C66 1.509(13) . ?
C63 C64 1.521(13) . ?
C63 C65 1.565(13) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.535(13) . ?
C67 C69 1.536(12) . ?
C67 C70 1.556(13) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C74 1.517(15) . ?
C71 C72 1.534(15) . ?
C71 C73 1.555(15) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.519(12) . ?
C75 C78 1.536(12) . ?
C75 C77 1.558(13) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C82 C83 1.376(13) . ?
C82 C87 1.395(14) . ?
C83 C84 1.336(14) . ?
C84 C85 1.315(15) . ?
C85 C86 1.369(15) . ?
C85 H85 0.9300 . ?
C86 C87 1.370(15) . ?
C88 C89 1.372(13) . ?
C88 C93 1.375(13) . ?
C89 C90 1.370(14) . ?
C90 C91 1.354(13) . ?
C91 C92 1.348(15) . ?
C91 H91 0.9300 . ?
C92 C93 1.338(15) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C15 H15A S1 0.96 2.82 3.630(11) 142.9 . yes
C16 H16A S1 0.96 2.89 3.679(11) 140.2 . yes
C18 H18A S6 0.96 2.95 3.715(10) 137.6 2_665 yes
C18 H18C O1 0.96 2.50 2.969(11) 110.3 . yes
C19 H19A S1 0.96 2.92 3.723(11) 142.2 . yes
C19 H19A F4 0.96 2.47 3.246(13) 138.2 . yes
C23 H23A O2 0.96 2.61 3.087(14) 111.0 . yes
C24 H24C S1 0.96 2.90 3.746(15) 148.3 . yes
C26 H26B O2 0.96 2.38 2.867(12) 110.6 . yes
C28 H28A F4 0.96 2.45 3.403(15) 175.2 . yes
C41 H41 F2 0.93 2.64 3.338(13) 132.5 2_765 yes
C56 H56 F8 0.93 2.54 3.432(9) 161.5 . yes
C60 H60 S6 0.93 2.90 3.703(13) 145.7 1_556 yes
C64 H64B S4 0.96 2.98 3.736(12) 136.7 . yes
C68 H68A O4 0.96 2.55 3.028(12) 110.9 . yes
C68 H68B F3 0.96 2.62 3.424(13) 141.6 1_556 yes
C69 H69C F13 0.96 2.62 3.380(13) 136.5 . yes
C70 H70B F13 0.96 2.50 3.301(13) 140.8 . yes
C72 H72B S4 0.96 2.99 3.734(12) 134.8 . yes
C74 H74A S4 0.96 2.99 3.795(15) 142.0 . yes
C76 H76B S2 0.96 3.00 3.861(10) 150.4 2_656 yes
C77 H77B F13 0.96 2.50 3.367(13) 150.1 . yes
C78 H78A O5 0.96 2.46 2.967(12) 112.9 . yes
C78 H78C F13 0.96 2.51 3.400(12) 154.7 . yes
C85 H85 F15 0.93 2.60 3.183(14) 121.2 2_556 yes
C91 H91 F19 0.93 2.63 3.375(13) 138.0 1_655 yes
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
C17 P1 O1 C1 112.4(6) . . . . ?
C13 P1 O1 C1 -131.5(6) . . . . ?
Ni1 P1 O1 C1 -8.0(6) . . . . ?
C25 P2 O2 C3 -126.2(7) . . . . ?
C21 P2 O2 C3 118.3(7) . . . . ?
Ni1 P2 O2 C3 -0.6(6) . . . . ?
P1 O1 C1 C2 10.2(10) . . . . ?
P1 O1 C1 C6 -170.1(7) . . . . ?
O1 C1 C2 C3 177.3(8) . . . . ?
C6 C1 C2 C3 -2.3(13) . . . . ?
O1 C1 C2 Ni1 -7.8(11) . . . . ?
C6 C1 C2 Ni1 172.6(7) . . . . ?
P2 O2 C3 C4 175.5(7) . . . . ?
P2 O2 C3 C2 -2.9(10) . . . . ?
C1 C2 C3 C4 2.7(13) . . . . ?
Ni1 C2 C3 C4 -172.2(7) . . . . ?
C1 C2 C3 O2 -179.1(8) . . . . ?
Ni1 C2 C3 O2 6.1(11) . . . . ?
O2 C3 C4 C5 -178.2(8) . . . . ?
C2 C3 C4 C5 0.0(14) . . . . ?
C3 C4 C5 C6 -3.3(14) . . . . ?
C3 C4 C5 O3 167.2(8) . . . . ?
C29 O3 C5 C4 79.1(11) . . . . ?
C29 O3 C5 C6 -109.8(9) . . . . ?
C4 C5 C6 C1 3.6(13) . . . . ?
O3 C5 C6 C1 -167.2(8) . . . . ?
O1 C1 C6 C5 179.8(8) . . . . ?
C2 C1 C6 C5 -0.6(14) . . . . ?
Ni1 S1 C7 C8 -136.4(7) . . . . ?
Ni1 S1 C7 C12 48.0(10) . . . . ?
C12 C7 C8 F1 178.9(9) . . . . ?
S1 C7 C8 F1 2.9(12) . . . . ?
C12 C7 C8 C9 1.5(14) . . . . ?
S1 C7 C8 C9 -174.5(8) . . . . ?
F1 C8 C9 C10 180.0(10) . . . . ?
C7 C8 C9 C10 -2.6(16) . . . . ?
F1 C8 C9 F2 2.3(13) . . . . ?
C7 C8 C9 F2 179.6(8) . . . . ?
F2 C9 C10 C11 179.5(9) . . . . ?
C8 C9 C10 C11 1.9(17) . . . . ?
C9 C10 C11 F3 178.7(10) . . . . ?
C9 C10 C11 C12 -0.2(17) . . . . ?
F3 C11 C12 F4 0.5(16) . . . . ?
C10 C11 C12 F4 179.4(10) . . . . ?
F3 C11 C12 C7 -179.7(10) . . . . ?
C10 C11 C12 C7 -0.9(18) . . . . ?
C8 C7 C12 F4 179.9(9) . . . . ?
S1 C7 C12 F4 -4.3(14) . . . . ?
C8 C7 C12 C11 0.2(15) . . . . ?
S1 C7 C12 C11 175.9(8) . . . . ?
O1 P1 C13 C14 -31.9(8) . . . . ?
C17 P1 C13 C14 71.4(9) . . . . ?
Ni1 P1 C13 C14 -145.0(7) . . . . ?
O1 P1 C13 C16 88.0(7) . . . . ?
C17 P1 C13 C16 -168.7(7) . . . . ?
Ni1 P1 C13 C16 -25.1(8) . . . . ?
O1 P1 C13 C15 -155.3(7) . . . . ?
C17 P1 C13 C15 -52.0(9) . . . . ?
Ni1 P1 C13 C15 91.6(8) . . . . ?
O1 P1 C17 C19 172.7(7) . . . . ?
C13 P1 C17 C19 69.8(9) . . . . ?
Ni1 P1 C17 C19 -75.0(8) . . . . ?
O1 P1 C17 C20 -68.5(7) . . . . ?
C13 P1 C17 C20 -171.5(6) . . . . ?
Ni1 P1 C17 C20 43.7(7) . . . . ?
O1 P1 C17 C18 48.6(7) . . . . ?
C13 P1 C17 C18 -54.4(8) . . . . ?
Ni1 P1 C17 C18 160.8(6) . . . . ?
O2 P2 C21 C23 51.3(11) . . . . ?
C25 P2 C21 C23 -51.2(12) . . . . ?
Ni1 P2 C21 C23 162.8(9) . . . . ?
O2 P2 C21 C22 -69.3(8) . . . . ?
C25 P2 C21 C22 -171.8(8) . . . . ?
Ni1 P2 C21 C22 42.3(9) . . . . ?
O2 P2 C21 C24 176.5(8) . . . . ?
C25 P2 C21 C24 74.0(10) . . . . ?
Ni1 P2 C21 C24 -72.0(9) . . . . ?
O2 P2 C25 C28 78.8(8) . . . . ?
C21 P2 C25 C28 -176.9(8) . . . . ?
Ni1 P2 C25 C28 -33.7(9) . . . . ?
O2 P2 C25 C27 -161.7(8) . . . . ?
C21 P2 C25 C27 -57.4(10) . . . . ?
Ni1 P2 C25 C27 85.8(9) . . . . ?
O2 P2 C25 C26 -39.8(8) . . . . ?
C21 P2 C25 C26 64.6(9) . . . . ?
Ni1 P2 C25 C26 -152.2(7) . . . . ?
C5 O3 C29 N3 8.9(13) . . . . ?
C5 O3 C29 N1 -173.5(7) . . . . ?
C31 N3 C29 O3 179.8(8) . . . . ?
C31 N3 C29 N1 2.7(13) . . . . ?
C30 N1 C29 O3 177.6(8) . . . . ?
C30 N1 C29 N3 -5.0(13) . . . . ?
C29 N1 C30 N2 4.0(14) . . . . ?
C29 N1 C30 S2 -176.7(6) . . . . ?
C31 N2 C30 N1 -0.8(14) . . . . ?
C31 N2 C30 S2 179.9(6) . . . . ?
C32 S2 C30 N1 2.1(9) . . . . ?
C32 S2 C30 N2 -178.5(7) . . . . ?
C30 N2 C31 N3 -2.1(13) . . . . ?
C30 N2 C31 S3 177.7(6) . . . . ?
C29 N3 C31 N2 1.3(13) . . . . ?
C29 N3 C31 S3 -178.6(6) . . . . ?
C38 S3 C31 N2 178.9(7) . . . . ?
C38 S3 C31 N3 -1.3(9) . . . . ?
C30 S2 C32 C33 -122.2(8) . . . . ?
C30 S2 C32 C37 62.2(8) . . . . ?
C37 C32 C33 F5 179.4(8) . . . . ?
S2 C32 C33 F5 3.6(13) . . . . ?
C37 C32 C33 C34 1.4(14) . . . . ?
S2 C32 C33 C34 -174.4(8) . . . . ?
F5 C33 C34 C35 179.9(9) . . . . ?
C32 C33 C34 C35 -2.1(17) . . . . ?
F5 C33 C34 F6 -0.4(15) . . . . ?
C32 C33 C34 F6 177.7(8) . . . . ?
F6 C34 C35 C36 179.6(9) . . . . ?
C33 C34 C35 C36 -0.6(17) . . . . ?
C34 C35 C36 C37 4.0(16) . . . . ?
C34 C35 C36 F7 179.9(9) . . . . ?
F7 C36 C37 F8 0.1(14) . . . . ?
C35 C36 C37 F8 176.1(9) . . . . ?
F7 C36 C37 C32 179.4(8) . . . . ?
C35 C36 C37 C32 -4.6(15) . . . . ?
C33 C32 C37 F8 -178.9(8) . . . . ?
S2 C32 C37 F8 -3.2(12) . . . . ?
C33 C32 C37 C36 1.8(14) . . . . ?
S2 C32 C37 C36 177.5(7) . . . . ?
C31 S3 C38 C39 70.2(10) . . . . ?
C31 S3 C38 C43 -110.9(9) . . . . ?
C43 C38 C39 F9 -179.6(10) . . . . ?
S3 C38 C39 F9 -0.6(16) . . . . ?
C43 C38 C39 C40 0.4(17) . . . . ?
S3 C38 C39 C40 179.4(10) . . . . ?
F9 C39 C40 F10 0.4(19) . . . . ?
C38 C39 C40 F10 -179.7(11) . . . . ?
F9 C39 C40 C41 179.6(12) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
F10 C40 C41 C42 -179.9(12) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C40 C41 C42 F11 180.0(11) . . . . ?
C40 C41 C42 C43 -1(2) . . . . ?
C39 C38 C43 F12 179.7(9) . . . . ?
S3 C38 C43 F12 0.8(14) . . . . ?
C39 C38 C43 C42 -0.9(16) . . . . ?
S3 C38 C43 C42 -179.9(8) . . . . ?
C41 C42 C43 F12 -179.2(10) . . . . ?
F11 C42 C43 F12 -0.4(15) . . . . ?
C41 C42 C43 C38 1.4(18) . . . . ?
F11 C42 C43 C38 -179.8(9) . . . . ?
C67 P3 O4 C51 126.6(6) . . . . ?
C63 P3 O4 C51 -118.6(6) . . . . ?
Ni2 P3 O4 C51 1.4(6) . . . . ?
C75 P4 O5 C53 -118.5(6) . . . . ?
C71 P4 O5 C53 126.1(7) . . . . ?
Ni2 P4 O5 C53 4.1(6) . . . . ?
P3 O4 C51 C56 -176.4(6) . . . . ?
P3 O4 C51 C52 0.6(9) . . . . ?
C56 C51 C52 C53 -4.6(13) . . . . ?
O4 C51 C52 C53 178.7(8) . . . . ?
C56 C51 C52 Ni2 173.8(7) . . . . ?
O4 C51 C52 Ni2 -3.0(11) . . . . ?
P4 Ni2 C52 C51 -179.2(8) . . . . ?
P3 Ni2 C52 C51 3.0(7) . . . . ?
S4 Ni2 C52 C51 90.6(17) . . . . ?
P4 Ni2 C52 C53 -1.0(7) . . . . ?
P3 Ni2 C52 C53 -178.9(8) . . . . ?
S4 Ni2 C52 C53 -91.3(17) . . . . ?
P4 O5 C53 C54 173.1(7) . . . . ?
P4 O5 C53 C52 -5.2(10) . . . . ?
C51 C52 C53 C54 4.2(13) . . . . ?
Ni2 C52 C53 C54 -174.1(7) . . . . ?
C51 C52 C53 O5 -177.6(7) . . . . ?
Ni2 C52 C53 O5 4.1(11) . . . . ?
O5 C53 C54 C55 179.1(7) . . . . ?
C52 C53 C54 C55 -2.8(14) . . . . ?
C53 C54 C55 C56 1.3(13) . . . . ?
C53 C54 C55 O6 169.1(8) . . . . ?
C79 O6 C55 C56 -69.9(10) . . . . ?
C79 O6 C55 C54 121.8(8) . . . . ?
C54 C55 C56 C51 -1.6(13) . . . . ?
O6 C55 C56 C51 -169.2(7) . . . . ?
C52 C51 C56 C55 3.4(14) . . . . ?
O4 C51 C56 C55 -179.8(7) . . . . ?
Ni2 S4 C57 C58 3.5(12) . . . . ?
Ni2 S4 C57 C62 -178.8(7) . . . . ?
C62 C57 C58 C59 0.4(16) . . . . ?
S4 C57 C58 C59 178.2(9) . . . . ?
C62 C57 C58 F13 -177.9(9) . . . . ?
S4 C57 C58 F13 -0.2(16) . . . . ?
C57 C58 C59 C60 0.0(19) . . . . ?
F13 C58 C59 C60 178.5(11) . . . . ?
C57 C58 C59 F14 -179.5(9) . . . . ?
F13 C58 C59 F14 -1.1(15) . . . . ?
F14 C59 C60 C61 179.7(10) . . . . ?
C58 C59 C60 C61 0.2(19) . . . . ?
C59 C60 C61 C62 -1(2) . . . . ?
C59 C60 C61 F15 -177.9(11) . . . . ?
C60 C61 C62 F16 179.3(12) . . . . ?
F15 C61 C62 F16 -3.7(16) . . . . ?
C60 C61 C62 C57 1(2) . . . . ?
F15 C61 C62 C57 178.5(10) . . . . ?
C58 C57 C62 F16 -179.0(9) . . . . ?
S4 C57 C62 F16 3.0(13) . . . . ?
C58 C57 C62 C61 -1.1(16) . . . . ?
S4 C57 C62 C61 -179.1(9) . . . . ?
O4 P3 C63 C66 -152.1(8) . . . . ?
C67 P3 C63 C66 -48.4(10) . . . . ?
Ni2 P3 C63 C66 95.4(9) . . . . ?
O4 P3 C63 C64 88.0(7) . . . . ?
C67 P3 C63 C64 -168.3(7) . . . . ?
Ni2 P3 C63 C64 -24.5(8) . . . . ?
O4 P3 C63 C65 -29.2(9) . . . . ?
C67 P3 C63 C65 74.5(9) . . . . ?
Ni2 P3 C63 C65 -141.7(7) . . . . ?
O4 P3 C67 C68 52.9(8) . . . . ?
C63 P3 C67 C68 -52.2(8) . . . . ?
Ni2 P3 C67 C68 166.3(6) . . . . ?
O4 P3 C67 C69 179.0(8) . . . . ?
C63 P3 C67 C69 73.9(9) . . . . ?
Ni2 P3 C67 C69 -67.6(9) . . . . ?
O4 P3 C67 C70 -63.6(7) . . . . ?
C63 P3 C67 C70 -168.7(7) . . . . ?
Ni2 P3 C67 C70 49.8(8) . . . . ?
O5 P4 C71 C74 155.2(10) . . . . ?
C75 P4 C71 C74 52.3(11) . . . . ?
Ni2 P4 C71 C74 -91.4(10) . . . . ?
O5 P4 C71 C72 -86.5(9) . . . . ?
C75 P4 C71 C72 170.7(8) . . . . ?
Ni2 P4 C71 C72 26.9(10) . . . . ?
O5 P4 C71 C73 30.1(10) . . . . ?
C75 P4 C71 C73 -72.8(10) . . . . ?
Ni2 P4 C71 C73 143.4(8) . . . . ?
O5 P4 C75 C76 -54.2(8) . . . . ?
C71 P4 C75 C76 50.4(9) . . . . ?
Ni2 P4 C75 C76 -166.5(6) . . . . ?
O5 P4 C75 C78 64.4(8) . . . . ?
C71 P4 C75 C78 168.9(8) . . . . ?
Ni2 P4 C75 C78 -48.0(8) . . . . ?
O5 P4 C75 C77 -176.9(7) . . . . ?
C71 P4 C75 C77 -72.3(9) . . . . ?
Ni2 P4 C75 C77 70.8(8) . . . . ?
C80 N4 C79 N6 -0.7(13) . . . . ?
C80 N4 C79 O6 -177.8(7) . . . . ?
C81 N6 C79 N4 3.2(13) . . . . ?
C81 N6 C79 O6 -179.5(7) . . . . ?
C55 O6 C79 N4 -18.4(11) . . . . ?
C55 O6 C79 N6 164.1(7) . . . . ?
C79 N4 C80 N5 -1.9(13) . . . . ?
C79 N4 C80 S5 177.8(6) . . . . ?
C81 N5 C80 N4 1.4(14) . . . . ?
C81 N5 C80 S5 -178.3(7) . . . . ?
C82 S5 C80 N4 1.8(9) . . . . ?
C82 S5 C80 N5 -178.5(7) . . . . ?
C80 N5 C81 N6 1.8(15) . . . . ?
C80 N5 C81 S6 -177.2(6) . . . . ?
C79 N6 C81 N5 -3.8(14) . . . . ?
C79 N6 C81 S6 175.2(6) . . . . ?
C88 S6 C81 N5 174.9(7) . . . . ?
C88 S6 C81 N6 -4.2(9) . . . . ?
C80 S5 C82 C83 -69.1(10) . . . . ?
C80 S5 C82 C87 113.7(9) . . . . ?
C87 C82 C83 C84 -1.0(17) . . . . ?
S5 C82 C83 C84 -178.3(10) . . . . ?
C87 C82 C83 F17 179.5(9) . . . . ?
S5 C82 C83 F17 2.2(15) . . . . ?
F17 C83 C84 C85 179.6(11) . . . . ?
C82 C83 C84 C85 0(2) . . . . ?
F17 C83 C84 F18 0.6(18) . . . . ?
C82 C83 C84 F18 -178.8(10) . . . . ?
C83 C84 C85 C86 1(2) . . . . ?
F18 C84 C85 C86 179.5(11) . . . . ?
C84 C85 C86 F19 -179.1(11) . . . . ?
C84 C85 C86 C87 -0.4(19) . . . . ?
F19 C86 C87 F20 0.4(16) . . . . ?
C85 C86 C87 F20 -178.3(10) . . . . ?
F19 C86 C87 C82 178.2(9) . . . . ?
C85 C86 C87 C82 -0.4(18) . . . . ?
C83 C82 C87 F20 178.9(10) . . . . ?
S5 C82 C87 F20 -3.6(14) . . . . ?
C83 C82 C87 C86 1.1(16) . . . . ?
S5 C82 C87 C86 178.7(9) . . . . ?
C81 S6 C88 C89 -59.5(9) . . . . ?
C81 S6 C88 C93 129.4(8) . . . . ?
C93 C88 C89 F21 175.2(8) . . . . ?
S6 C88 C89 F21 3.7(13) . . . . ?
C93 C88 C89 C90 -4.0(14) . . . . ?
S6 C88 C89 C90 -175.5(8) . . . . ?
F21 C89 C90 F22 1.6(14) . . . . ?
C88 C89 C90 F22 -179.2(9) . . . . ?
F21 C89 C90 C91 -173.5(9) . . . . ?
C88 C89 C90 C91 5.8(16) . . . . ?
F22 C90 C91 C92 -179.6(10) . . . . ?
C89 C90 C91 C92 -4.6(17) . . . . ?
C90 C91 C92 C93 2.2(19) . . . . ?
C90 C91 C92 F23 178.1(10) . . . . ?
C91 C92 C93 F24 -179.6(11) . . . . ?
F23 C92 C93 F24 4.5(17) . . . . ?
C91 C92 C93 C88 -1(2) . . . . ?
F23 C92 C93 C88 -176.8(10) . . . . ?
C89 C88 C93 C92 1.7(16) . . . . ?
S6 C88 C93 C92 173.5(9) . . . . ?
C89 C88 C93 F24 -179.6(8) . . . . ?
S6 C88 C93 F24 -7.7(13) . . . . ?
