#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:12:14 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300594 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/42/1574284.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_1574284
loop_
_publ_author_name
'Cao, Qiuhui'
'Yang, Yuntian'
'Mei, Yiwen'
'Ji, Minghui'
'Wang, Fei'
'Feng, Xiaoming'
'Cao, Weidi'
_publ_section_title
;
 Catalytic asymmetric construction of 1,5-remote Si- and C-stereocenters
 via desymmetrizing ene reaction of bis(methallyl)silanes
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              8454
_journal_page_last               8459
_journal_paper_doi               10.1039/D5SC01054C
_journal_volume                  16
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C56 H82 N4 Ni O4, 2(C2 F6 N O4 S2), 3(C4 H8 O)'
_chemical_formula_sum            'C72 H106 F12 N6 Ni O15 S4'
_chemical_formula_weight         1710.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     daul
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-01-20 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.1070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5272(5)
_cell_length_b                   18.2708(6)
_cell_length_c                   16.2000(5)
_cell_measurement_reflns_used    9240
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      79.37
_cell_measurement_theta_min      3.80
_cell_volume                     4011.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX5'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            88076
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.435
_diffrn_reflns_theta_min         2.924
_exptl_absorpt_coefficient_mu    2.132
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5440
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       rod
_exptl_crystal_F_000             1800
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, Hexane'
_exptl_crystal_size_max          0.862
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.128
_refine_diff_density_max         2.562
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
; 
 Flack x determined using 6730 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.064(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         16319
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0611
_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)+(0.1146P)²+3.3947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1737
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                15473
_reflns_number_total             16319
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01054c2.cif
_cod_data_source_block           gsl024
_cod_depositor_comments
'Adding full bibliography for 1574283--1574284.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1574284
_shelx_shelxl_version_number     2019/1
_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   0.261
_shelx_estimated_absorpt_t_max   0.772
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Ni Ni 0.78576(5) 0.52006(4) 0.70925(4) 0.02159(16) Uani 1 1 d . . . . .
O1 O 0.6933(2) 0.44703(17) 0.7315(2) 0.0245(6) Uani 1 1 d . . . . .
O2 O 0.6718(2) 0.58278(17) 0.6389(2) 0.0265(6) Uani 1 1 d . . . . .
O3 O 0.7991(2) 0.47986(17) 0.5989(2) 0.0236(6) Uani 1 1 d . . . . .
O4 O 0.9075(2) 0.46701(19) 0.7856(2) 0.0278(6) Uani 1 1 d . . . . .
N1 N 0.5941(2) 0.4443(2) 0.6758(2) 0.0221(7) Uani 1 1 d . . . . .
N2 N 0.5221(3) 0.6331(2) 0.5950(3) 0.0231(7) Uani 1 1 d D . . . .
H2N H 0.459(2) 0.634(4) 0.590(4) 0.028(14) Uiso 1 1 d D . . . .
N3 N 0.8558(3) 0.4181(2) 0.6015(2) 0.0233(7) Uani 1 1 d . . . . .
N4 N 1.0535(3) 0.4093(2) 0.8210(2) 0.0248(7) Uani 1 1 d D . . . .
H4N H 1.094(4) 0.390(4) 0.796(4) 0.044(18) Uiso 1 1 d D . . . .
C1 C 0.5847(3) 0.4175(2) 0.5855(3) 0.0249(8) Uani 1 1 d . . . . .
H1A H 0.622494 0.450546 0.561007 0.030 Uiso 1 1 calc R U . . .
H1B H 0.514506 0.420183 0.546140 0.030 Uiso 1 1 calc R U . . .
C2 C 0.6214(3) 0.3390(3) 0.5844(3) 0.0285(9) Uani 1 1 d . . . . .
H2A H 0.639505 0.318531 0.644815 0.034 Uiso 1 1 calc R U . . .
H2B H 0.565935 0.309417 0.544875 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7089(3) 0.3296(3) 0.5550(3) 0.0304(9) Uani 1 1 d . . . . .
H3A H 0.697182 0.359538 0.501247 0.036 Uiso 1 1 calc R U . . .
H3B H 0.711621 0.277719 0.538233 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8096(3) 0.3504(3) 0.6232(3) 0.0262(8) Uani 1 1 d . . . . .
H4A H 0.802183 0.357922 0.681054 0.031 Uiso 1 1 calc R U . . .
H4B H 0.855356 0.308827 0.629887 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5356(3) 0.3965(2) 0.7204(3) 0.0270(9) Uani 1 1 d D . . . .
H11A H 0.478777 0.371910 0.674014 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5965(4) 0.3406(3) 0.7867(4) 0.0368(11) Uani 1 1 d D . . . .
H12A H 0.657543 0.328672 0.775649 0.044 Uiso 1 1 calc R U . . .
H12B H 0.558354 0.294950 0.782824 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6210(6) 0.3759(4) 0.8767(4) 0.0555(16) Uani 1 1 d D . . . .
H13A H 0.631828 0.338245 0.923217 0.067 Uiso 1 1 calc R U . . .
H13B H 0.681199 0.406358 0.891531 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5348(6) 0.4215(4) 0.8692(5) 0.0562(17) Uani 1 1 d . . . . .
H14A H 0.553894 0.462263 0.912318 0.067 Uiso 1 1 calc R U . . .
H14B H 0.483232 0.391928 0.880214 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4972(4) 0.4509(3) 0.7741(4) 0.0350(10) Uani 1 1 d . . . . .
H15A H 0.423384 0.451434 0.750049 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5365(3) 0.5256(3) 0.7605(3) 0.0296(9) Uani 1 1 d . . . . .
H16A H 0.491028 0.565477 0.762014 0.035 Uiso 1 1 calc R U . . .
H16B H 0.602633 0.535187 0.805433 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5410(3) 0.5170(2) 0.6689(3) 0.0224(7) Uani 1 1 d . . . . .
H17A H 0.471829 0.509789 0.626714 0.027 Uiso 1 1 calc R U . . .
C18 C 0.5848(3) 0.5793(2) 0.6332(3) 0.0201(7) Uani 1 1 d . . . . .
C21 C 0.5559(3) 0.6948(2) 0.5586(3) 0.0244(8) Uani 1 1 d . . . . .
C22 C 0.5633(3) 0.6877(2) 0.4751(3) 0.0258(8) Uani 1 1 d . . . . .
C23 C 0.6069(4) 0.7455(3) 0.4455(4) 0.0317(9) Uani 1 1 d . . . . .
H23A H 0.613525 0.742149 0.389408 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6404(3) 0.8071(3) 0.4968(4) 0.0315(9) Uani 1 1 d . . . . .
H24A H 0.671809 0.844812 0.476373 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6289(3) 0.8147(3) 0.5779(4) 0.0323(10) Uani 1 1 d . . . . .
H25A H 0.650107 0.858375 0.611214 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5859(3) 0.7581(2) 0.6110(3) 0.0266(9) Uani 1 1 d . . . . .
C31 C 0.5236(4) 0.6221(3) 0.4166(3) 0.0301(9) Uani 1 1 d . . . . .
H31A H 0.501556 0.585878 0.451952 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5998(4) 0.5841(4) 0.3876(4) 0.0475(15) Uani 1 1 d . . . . .
H32A H 0.655539 0.567799 0.440487 0.057 Uiso 1 1 calc R U . . .
H32B H 0.625756 0.619325 0.354895 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5558(4) 0.5177(4) 0.3281(4) 0.0535(16) Uani 1 1 d . . . . .
H33A H 0.606369 0.496458 0.307421 0.064 Uiso 1 1 calc R U . . .
H33B H 0.537190 0.479903 0.363019 0.064 Uiso 1 1 calc R U . . .
C34 C 0.4662(4) 0.5386(3) 0.2492(4) 0.0421(12) Uani 1 1 d . . . . .
H34A H 0.486288 0.571651 0.210216 0.051 Uiso 1 1 calc R U . . .
H34B H 0.436893 0.494126 0.214964 0.051 Uiso 1 1 calc R U . . .
C35 C 0.3906(4) 0.5762(4) 0.2776(5) 0.0487(14) Uani 1 1 d . . . . .
H35A H 0.364680 0.541071 0.310325 0.058 Uiso 1 1 calc R U . . .
H35B H 0.334899 0.592292 0.224487 0.058 Uiso 1 1 calc R U . . .
C36 C 0.4334(4) 0.6419(3) 0.3359(4) 0.0444(13) Uani 1 1 d . . . . .
H36A H 0.382268 0.663287 0.355773 0.053 Uiso 1 1 calc R U . . .
H36B H 0.452134 0.679542 0.300817 0.053 Uiso 1 1 calc R U . . .
C41 C 0.5685(3) 0.7657(3) 0.6971(3) 0.0298(9) Uani 1 1 d . . . . .
H41A H 0.578873 0.716191 0.725238 0.036 Uiso 1 1 calc R U . . .
C42 C 0.4607(4) 0.7874(3) 0.6803(4) 0.0366(11) Uani 1 1 d . . . . .
H42A H 0.447911 0.837161 0.654391 0.044 Uiso 1 1 calc R U . . .
H42B H 0.415566 0.752987 0.637343 0.044 Uiso 1 1 calc R U . . .
C43 C 0.4404(5) 0.7860(4) 0.7665(4) 0.0458(13) Uani 1 1 d . . . . .
H43A H 0.371773 0.802167 0.754596 0.055 Uiso 1 1 calc R U . . .
H43B H 0.446819 0.735117 0.788979 0.055 Uiso 1 1 calc R U . . .
C44 C 0.5104(5) 0.8347(4) 0.8366(4) 0.0476(13) Uani 1 1 d . . . . .
H44A H 0.499704 0.827910 0.893065 0.057 Uiso 1 1 calc R U . . .
H44B H 0.496534 0.886580 0.818598 0.057 Uiso 1 1 calc R U . . .
C45 C 0.6184(5) 0.8171(4) 0.8503(4) 0.0465(13) Uani 1 1 d . . . . .
H45A H 0.661905 0.853433 0.891391 0.056 Uiso 1 1 calc R U . . .
H45B H 0.635257 0.768211 0.877926 0.056 Uiso 1 1 calc R U . . .
C46 C 0.6377(4) 0.8179(3) 0.7642(4) 0.0404(12) Uani 1 1 d . . . . .
H46A H 0.706891 0.803501 0.775795 0.049 Uiso 1 1 calc R U . . .
H46B H 0.628074 0.868169 0.739579 0.049 Uiso 1 1 calc R U . . .
C51 C 0.8762(3) 0.4128(3) 0.5135(3) 0.0286(9) Uani 1 1 d . . . . .
H51A H 0.897616 0.362109 0.505502 0.034 Uiso 1 1 calc R U . . .
C52 C 0.7914(3) 0.4371(3) 0.4308(3) 0.0330(10) Uani 1 1 d . . . . .
H52A H 0.739505 0.461970 0.446640 0.040 Uiso 1 1 calc R U . . .
H52B H 0.761793 0.394691 0.392345 0.040 Uiso 1 1 calc R U . . .
C53 C 0.8387(4) 0.4899(4) 0.3845(4) 0.0443(13) Uani 1 1 d . . . . .
H53A H 0.789381 0.524544 0.345954 0.053 Uiso 1 1 calc R U . . .
H53B H 0.870347 0.463227 0.348645 0.053 Uiso 1 1 calc R U . . .
C54 C 0.9155(4) 0.5298(4) 0.4625(4) 0.0429(12) Uani 1 1 d . . . . .
H54A H 0.965424 0.554612 0.443842 0.051 Uiso 1 1 calc R U . . .
H54B H 0.883899 0.566286 0.488884 0.051 Uiso 1 1 calc R U . . .
C55 C 0.9615(3) 0.4676(3) 0.5270(3) 0.0331(10) Uani 1 1 d . . . . .
H55A H 1.014339 0.443690 0.510523 0.040 Uiso 1 1 calc R U . . .
C56 C 1.0027(3) 0.4873(3) 0.6257(3) 0.0309(9) Uani 1 1 d . . . . .
H56A H 1.075748 0.487121 0.649327 0.037 Uiso 1 1 calc R U . . .
H56B H 0.978902 0.535855 0.636487 0.037 Uiso 1 1 calc R U . . .
C57 C 0.9613(3) 0.4259(3) 0.6667(3) 0.0246(8) Uani 1 1 d . . . . .
H57A H 0.997278 0.379980 0.663457 0.030 Uiso 1 1 calc R U . . .
C58 C 0.9709(3) 0.4362(2) 0.7620(3) 0.0237(8) Uani 1 1 d . . . . .
C61 C 1.0715(3) 0.4087(3) 0.9146(3) 0.0282(9) Uani 1 1 d . . . . .
C62 C 1.0205(4) 0.3566(3) 0.9459(3) 0.0345(10) Uani 1 1 d . . . . .
C63 C 1.0372(5) 0.3569(4) 1.0358(4) 0.0450(13) Uani 1 1 d . . . . .
H63A H 1.002380 0.323621 1.058933 0.054 Uiso 1 1 calc R U . . .
C64 C 1.1046(5) 0.4054(4) 1.0925(4) 0.0500(14) Uani 1 1 d . . . . .
H64A H 1.115704 0.404731 1.153946 0.060 Uiso 1 1 calc R U . . .
C65 C 1.1549(4) 0.4540(4) 1.0605(4) 0.0447(13) Uani 1 1 d . . . . .
H65A H 1.201486 0.485894 1.100511 0.054 Uiso 1 1 calc R U . . .
C66 C 1.1394(4) 0.4581(3) 0.9697(3) 0.0347(10) Uani 1 1 d . . . . .
C71 C 0.9535(4) 0.3013(3) 0.8833(3) 0.0338(10) Uani 1 1 d . . . . .
H71A H 0.916249 0.327929 0.827267 0.041 Uiso 1 1 calc R U . . .
C72 C 0.8769(4) 0.2662(3) 0.9153(4) 0.0416(12) Uani 1 1 d . . . . .
H72A H 0.834853 0.304863 0.926211 0.050 Uiso 1 1 calc R U . . .
H72B H 0.910831 0.240293 0.971800 0.050 Uiso 1 1 calc R U . . .
C73 C 0.8121(4) 0.2120(3) 0.8463(5) 0.0467(13) Uani 1 1 d . . . . .
H73A H 0.763530 0.189627 0.868646 0.056 Uiso 1 1 calc R U . . .
H73B H 0.775210 0.238638 0.791055 0.056 Uiso 1 1 calc R U . . .
C74 C 0.8737(5) 0.1515(4) 0.8261(5) 0.0514(15) Uani 1 1 d . . . . .
H74A H 0.907306 0.122537 0.880229 0.062 Uiso 1 1 calc R U . . .
H74B H 0.830126 0.118294 0.780431 0.062 Uiso 1 1 calc R U . . .
C75 C 0.9501(5) 0.1850(4) 0.7933(5) 0.0475(13) Uani 1 1 d . . . . .
H75A H 0.916139 0.209088 0.735505 0.057 Uiso 1 1 calc R U . . .
H75B H 0.992618 0.145777 0.784420 0.057 Uiso 1 1 calc R U . . .
C76 C 1.0143(4) 0.2414(3) 0.8595(4) 0.0413(11) Uani 1 1 d . . . . .
H76A H 1.059521 0.264734 0.833964 0.050 Uiso 1 1 calc R U . . .
H76B H 1.055134 0.215688 0.914248 0.050 Uiso 1 1 calc R U . . .
C81 C 1.1944(4) 0.5131(3) 0.9348(3) 0.0362(10) Uani 1 1 d . . . . .
H81A H 1.165176 0.511684 0.868735 0.043 Uiso 1 1 calc R U . . .
C82 C 1.3049(5) 0.4940(5) 0.9628(6) 0.0603(18) Uani 1 1 d . . . . .
H82A H 1.334826 0.491799 1.028178 0.072 Uiso 1 1 calc R U . . .
H82B H 1.312076 0.445247 0.939192 0.072 Uiso 1 1 calc R U . . .
C83 C 1.3585(5) 0.5506(5) 0.9287(7) 0.068(2) Uani 1 1 d . . . . .
H83A H 1.429974 0.539229 0.952408 0.082 Uiso 1 1 calc R U . . .
H83B H 1.335557 0.546643 0.863415 0.082 Uiso 1 1 calc R U . . .
C84 C 1.3442(6) 0.6274(5) 0.9527(6) 0.073(2) Uani 1 1 d . . . . .
H84A H 1.375384 0.661399 0.922908 0.088 Uiso 1 1 calc R U . . .
H84B H 1.376927 0.634065 1.017347 0.088 Uiso 1 1 calc R U . . .
C85 C 1.2365(7) 0.6457(4) 0.9259(6) 0.0645(19) Uani 1 1 d . . . . .
H85A H 1.205564 0.645856 0.860532 0.077 Uiso 1 1 calc R U . . .
H85B H 1.229273 0.695369 0.947371 0.077 Uiso 1 1 calc R U . . .
C86 C 1.1839(5) 0.5906(4) 0.9638(5) 0.0491(14) Uani 1 1 d . . . . .
H86A H 1.211573 0.593288 1.029187 0.059 Uiso 1 1 calc R U . . .
H86B H 1.112973 0.603380 0.944108 0.059 Uiso 1 1 calc R U . . .
S1S S 0.24045(9) 0.59861(8) 0.61443(10) 0.0415(3) Uani 1 1 d . . . . .
S2S S 0.24922(11) 0.54350(9) 0.46235(11) 0.0475(3) Uani 1 1 d . . . . .
S3S S 0.76488(10) 0.79934(9) 0.28998(9) 0.0437(3) Uani 1 1 d . . . . .
S4S S 0.70180(16) 0.67676(12) 0.17813(14) 0.0654(5) Uani 1 1 d . . . . .
F1S F 0.1905(4) 0.7285(4) 0.6476(6) 0.119(3) Uani 1 1 d . . . . .
F2S F 0.1602(6) 0.7096(3) 0.5114(6) 0.115(3) Uani 1 1 d . . . . .
F3S F 0.0692(3) 0.6621(3) 0.5734(4) 0.0749(14) Uani 1 1 d . . . . .
F4S F 0.1421(4) 0.4255(3) 0.4173(5) 0.0876(16) Uani 1 1 d . . . . .
F5S F 0.0715(3) 0.5234(4) 0.3471(3) 0.0905(18) Uani 1 1 d . . . . .
F6S F 0.1882(4) 0.4746(4) 0.3157(3) 0.0832(17) Uani 1 1 d . . . . .
F7S F 0.9142(5) 0.7103(6) 0.3583(5) 0.132(3) Uani 1 1 d . . . . .
F8S F 0.9219(5) 0.8019(5) 0.4325(4) 0.119(3) Uani 1 1 d . . . . .
F9S F 0.8248(4) 0.7156(3) 0.4314(4) 0.0842(17) Uani 1 1 d . . . . .
F10S F 0.6540(11) 0.7834(5) 0.0624(5) 0.163(5) Uani 1 1 d . . . . .
F11S F 0.6015(8) 0.6747(6) 0.0086(5) 0.145(4) Uani 1 1 d . . . . .
F12S F 0.5300(7) 0.7340(6) 0.0818(7) 0.153(4) Uani 1 1 d . . . . .
O1S O 0.3373(3) 0.6259(3) 0.6295(4) 0.0594(13) Uani 1 1 d . . . . .
O2S O 0.2209(5) 0.5696(4) 0.6890(4) 0.0719(16) Uani 1 1 d . . . . .
O3S O 0.3346(3) 0.4982(4) 0.4908(3) 0.0651(15) Uani 1 1 d . . . . .
O4S O 0.2488(6) 0.6101(4) 0.4150(5) 0.084(2) Uani 1 1 d . . . . .
O6S O 0.7148(5) 0.8450(4) 0.3303(4) 0.0756(17) Uani 1 1 d . . . . .
O7S O 0.8167(4) 0.8274(4) 0.2398(4) 0.0769(18) Uani 1 1 d . . . . .
O8S O 0.7891(5) 0.6709(5) 0.1636(6) 0.094(2) Uani 1 1 d . . . . .
O9S O 0.6521(8) 0.6107(5) 0.1834(7) 0.114(3) Uani 1 1 d . . . . .
N1S N 0.1961(3) 0.5467(3) 0.5350(3) 0.0418(10) Uani 1 1 d . . . . .
N2S N 0.6911(5) 0.7333(5) 0.2488(5) 0.0667(17) Uani 1 1 d . . . . .
C1S C 0.1603(5) 0.6788(4) 0.5846(6) 0.0594(19) Uani 1 1 d . . . . .
C2S C 0.1573(5) 0.4879(5) 0.3808(5) 0.0586(18) Uani 1 1 d . . . . .
C3S C 0.8598(5) 0.7557(5) 0.3841(5) 0.0605(19) Uani 1 1 d . . . . .
C4S C 0.6131(11) 0.7195(9) 0.0753(7) 0.105(4) Uani 1 1 d . . . . .
O11S O 0.8750(2) 0.61391(19) 0.7015(2) 0.0310(7) Uani 1 1 d . . . . .
O12S O 0.7934(3) 0.5709(2) 0.8293(2) 0.0336(7) Uani 1 1 d . . . . .
O13S O -0.2784(11) 0.4060(8) 0.1486(10) 0.160(5) Uani 1 1 d D . . . .
C11S C 0.9671(4) 0.6346(4) 0.7698(4) 0.0440(13) Uani 1 1 d . . . . .
H11B H 1.023183 0.608823 0.761735 0.053 Uiso 1 1 calc R U . . .
H11C H 0.966190 0.622712 0.829121 0.053 Uiso 1 1 calc R U . . .
C12S C 0.9752(8) 0.7164(5) 0.7593(6) 0.079(3) Uani 1 1 d . . . . .
H12C H 0.962851 0.742748 0.807721 0.094 Uiso 1 1 calc R U . . .
H12D H 1.041878 0.729328 0.760752 0.094 Uiso 1 1 calc R U . . .
C13S C 0.9000(7) 0.7359(4) 0.6731(7) 0.075(2) Uani 1 1 d . . . . .
H13C H 0.852796 0.771572 0.681460 0.090 Uiso 1 1 calc R U . . .
H13D H 0.931829 0.758418 0.634595 0.090 Uiso 1 1 calc R U . . .
C14S C 0.8484(5) 0.6689(3) 0.6325(4) 0.0454(13) Uani 1 1 d . . . . .
H14C H 0.776169 0.676896 0.609131 0.054 Uiso 1 1 calc R U . . .
H14D H 0.868947 0.653284 0.583207 0.054 Uiso 1 1 calc R U . . .
C15S C 0.8290(5) 0.5372(3) 0.9155(3) 0.0450(13) Uani 1 1 d D . . . .
H15B H 0.880584 0.500567 0.919213 0.054 Uiso 0.62(2) 1 calc R U P A 1
H15C H 0.774347 0.512243 0.927065 0.054 Uiso 0.62(2) 1 calc R U P A 1
H15D H 0.898572 0.521658 0.931694 0.054 Uiso 0.38(2) 1 calc R U P A 2
H15E H 0.788516 0.493953 0.916995 0.054 Uiso 0.38(2) 1 calc R U P A 2
C16X C 0.8698(12) 0.5959(6) 0.9799(7) 0.058(3) Uani 0.62(2) 1 d D . P A 1
H16C H 0.942732 0.595985 1.000661 0.069 Uiso 0.62(2) 1 calc R U P A 1
H16D H 0.849401 0.589767 1.031573 0.069 Uiso 0.62(2) 1 calc R U P A 1
C16Y C 0.820(2) 0.5949(8) 0.9760(12) 0.058(3) Uani 0.38(2) 1 d D . P A 2
H16E H 0.873395 0.590987 1.034574 0.069 Uiso 0.38(2) 1 calc R U P A 2
H16F H 0.755486 0.591371 0.984057 0.069 Uiso 0.38(2) 1 calc R U P A 2
C17S C 0.8275(6) 0.6674(4) 0.9302(5) 0.0578(17) Uani 1 1 d D . . . .
H17B H 0.787744 0.693590 0.959337 0.069 Uiso 0.62(2) 1 calc R U P A 1
H17C H 0.881321 0.700016 0.928828 0.069 Uiso 0.62(2) 1 calc R U P A 1
H17D H 0.799257 0.709285 0.951908 0.069 Uiso 0.38(2) 1 calc R U P A 2
H17E H 0.896009 0.678635 0.935454 0.069 Uiso 0.38(2) 1 calc R U P A 2
C18S C 0.7649(5) 0.6450(3) 0.8395(4) 0.0416(12) Uani 1 1 d . . . . .
H18A H 0.694213 0.647192 0.831927 0.050 Uiso 1 1 calc R U . . .
H18B H 0.776168 0.677533 0.795208 0.050 Uiso 1 1 calc R U . . .
C21X C -0.1874(12) 0.3525(10) 0.1952(15) 0.092(3) Uani 0.629(12) 1 d D . P B 1
H21A H -0.185632 0.338829 0.254859 0.110 Uiso 0.629(12) 1 calc R U P B 1
H21B H -0.194383 0.307294 0.159816 0.110 Uiso 0.629(12) 1 calc R U P B 1
C22X C -0.0968(13) 0.3904(9) 0.2019(14) 0.092(3) Uani 0.629(12) 1 d D . P B 1
H22A H -0.055533 0.398486 0.264879 0.110 Uiso 0.629(12) 1 calc R U P B 1
H22B H -0.058581 0.360718 0.174404 0.110 Uiso 0.629(12) 1 calc R U P B 1
C23X C -0.1233(14) 0.4599(11) 0.1567(16) 0.092(3) Uani 0.629(12) 1 d D . P B 1
H23B H -0.101296 0.500721 0.199555 0.110 Uiso 0.629(12) 1 calc R U P B 1
H23C H -0.091503 0.465277 0.112313 0.110 Uiso 0.629(12) 1 calc R U P B 1
C21Y C -0.251(2) 0.3295(12) 0.135(2) 0.092(3) Uani 0.371(12) 1 d D . P B 2
H21C H -0.244102 0.297561 0.186387 0.110 Uiso 0.371(12) 1 calc R U P B 2
H21D H -0.298106 0.307355 0.080239 0.110 Uiso 0.371(12) 1 calc R U P B 2
C22Y C -0.156(2) 0.3479(14) 0.128(3) 0.092(3) Uani 0.371(12) 1 d D . P B 2
H22C H -0.102822 0.327614 0.180006 0.110 Uiso 0.371(12) 1 calc R U P B 2
H22D H -0.152250 0.323339 0.074712 0.110 Uiso 0.371(12) 1 calc R U P B 2
C23Y C -0.138(2) 0.4237(15) 0.122(3) 0.092(3) Uani 0.371(12) 1 d D . P B 2
H23D H -0.120564 0.433678 0.069692 0.110 Uiso 0.371(12) 1 calc R U P B 2
H23E H -0.083583 0.440110 0.175633 0.110 Uiso 0.371(12) 1 calc R U P B 2
C24S C -0.2274(10) 0.4611(8) 0.1146(10) 0.107(4) Uani 1 1 d . . . . .
H24B H -0.244410 0.453039 0.050373 0.128 Uiso 0.629(12) 1 calc R U P B 1
H24C H -0.251864 0.510295 0.122321 0.128 Uiso 0.629(12) 1 calc R U P B 1
H24D H -0.266190 0.473991 0.052338 0.128 Uiso 0.371(12) 1 calc R U P B 2
H24E H -0.213681 0.506126 0.151107 0.128 Uiso 0.371(12) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
O2 Ni O4 173.89(15) . . ?
O2 Ni O3 91.59(13) . . ?
O4 Ni O3 91.49(13) . . ?
O2 Ni O1 90.75(12) . . ?
O4 Ni O1 93.79(13) . . ?
O3 Ni O1 101.63(13) . . ?
O2 Ni O12S 91.76(14) . . ?
O4 Ni O12S 84.43(14) . . ?
O3 Ni O12S 170.90(15) . . ?
O1 Ni O12S 86.79(14) . . ?
O2 Ni O11S 84.47(13) . . ?
O4 Ni O11S 90.29(14) . . ?
O3 Ni O11S 89.21(13) . . ?
O1 Ni O11S 168.30(14) . . ?
O12S Ni O11S 82.70(14) . . ?
N1 O1 Ni 120.4(2) . . ?
C18 O2 Ni 128.9(3) . . ?
N3 O3 Ni 121.1(2) . . ?
C58 O4 Ni 127.7(3) . . ?
O1 N1 C1 110.5(3) . . ?
O1 N1 C17 113.2(3) . . ?
C1 N1 C17 110.3(3) . . ?
O1 N1 C11 109.1(3) . . ?
C1 N1 C11 113.2(3) . . ?
C17 N1 C11 100.2(3) . . ?
C18 N2 C21 119.5(3) . . ?
O3 N3 C4 111.4(3) . . ?
O3 N3 C57 112.5(3) . . ?
C4 N3 C57 109.7(3) . . ?
O3 N3 C51 109.2(3) . . ?
C4 N3 C51 114.2(4) . . ?
C57 N3 C51 99.5(3) . . ?
C58 N4 C61 122.3(4) . . ?
N1 C1 C2 114.0(4) . . ?
C3 C2 C1 116.3(4) . . ?
C2 C3 C4 115.8(4) . . ?
N3 C4 C3 115.2(4) . . ?
C12 C11 C15 105.7(4) . . ?
C12 C11 N1 115.3(4) . . ?
C15 C11 N1 105.4(3) . . ?
C11 C12 C13 105.7(4) . . ?
C14 C13 C12 105.3(6) . . ?
C13 C14 C15 105.4(5) . . ?
C16 C15 C14 116.2(5) . . ?
C16 C15 C11 105.2(4) . . ?
C14 C15 C11 105.6(4) . . ?
C17 C16 C15 101.5(4) . . ?
C18 C17 C16 117.8(4) . . ?
C18 C17 N1 114.4(3) . . ?
C16 C17 N1 102.6(3) . . ?
O2 C18 N2 120.4(4) . . ?
O2 C18 C17 124.7(4) . . ?
N2 C18 C17 114.9(3) . . ?
C22 C21 C26 122.9(4) . . ?
C22 C21 N2 118.7(4) . . ?
C26 C21 N2 118.3(4) . . ?
C21 C22 C23 117.5(4) . . ?
C21 C22 C31 122.3(4) . . ?
C23 C22 C31 120.1(4) . . ?
C24 C23 C22 120.9(5) . . ?
C23 C24 C25 121.0(4) . . ?
C24 C25 C26 120.4(5) . . ?
C21 C26 C25 117.1(4) . . ?
C21 C26 C41 120.9(4) . . ?
C25 C26 C41 121.9(4) . . ?
C22 C31 C32 113.7(4) . . ?
C22 C31 C36 111.5(4) . . ?
C32 C31 C36 109.9(5) . . ?
C31 C32 C33 111.7(5) . . ?
C34 C33 C32 111.6(6) . . ?
C35 C34 C33 111.1(5) . . ?
C34 C35 C36 111.9(5) . . ?
C35 C36 C31 112.3(5) . . ?
C26 C41 C46 115.5(4) . . ?
C26 C41 C42 110.9(4) . . ?
C46 C41 C42 109.4(4) . . ?
C43 C42 C41 110.6(5) . . ?
C44 C43 C42 112.2(5) . . ?
C43 C44 C45 111.1(5) . . ?
C46 C45 C44 112.4(5) . . ?
C45 C46 C41 110.9(5) . . ?
C52 C51 C55 106.7(4) . . ?
C52 C51 N3 115.2(4) . . ?
C55 C51 N3 103.7(4) . . ?
C51 C52 C53 104.6(4) . . ?
C52 C53 C54 102.6(4) . . ?
C55 C54 C53 102.7(5) . . ?
C54 C55 C56 116.8(5) . . ?
C54 C55 C51 104.8(4) . . ?
C56 C55 C51 106.9(4) . . ?
C57 C56 C55 102.3(4) . . ?
C58 C57 N3 114.8(3) . . ?
C58 C57 C56 116.5(4) . . ?
N3 C57 C56 102.9(3) . . ?
O4 C58 N4 121.3(4) . . ?
O4 C58 C57 124.1(4) . . ?
N4 C58 C57 114.6(4) . . ?
C66 C61 C62 123.3(4) . . ?
C66 C61 N4 119.0(4) . . ?
C62 C61 N4 117.6(4) . . ?
C63 C62 C61 117.3(5) . . ?
C63 C62 C71 122.2(5) . . ?
C61 C62 C71 120.4(4) . . ?
C62 C63 C64 120.6(6) . . ?
C65 C64 C63 120.6(5) . . ?
C64 C65 C66 121.7(5) . . ?
C61 C66 C65 116.3(5) . . ?
C61 C66 C81 122.4(4) . . ?
C65 C66 C81 121.2(5) . . ?
C62 C71 C72 115.1(5) . . ?
C62 C71 C76 110.7(4) . . ?
C72 C71 C76 109.9(5) . . ?
C71 C72 C73 110.7(5) . . ?
C74 C73 C72 111.7(5) . . ?
C75 C74 C73 110.0(5) . . ?
C74 C75 C76 111.2(6) . . ?
C75 C76 C71 113.1(5) . . ?
C66 C81 C86 112.2(5) . . ?
C66 C81 C82 111.9(5) . . ?
C86 C81 C82 109.3(5) . . ?
C83 C82 C81 110.9(6) . . ?
C84 C83 C82 114.1(7) . . ?
C83 C84 C85 111.3(6) . . ?
C84 C85 C86 111.0(7) . . ?
C81 C86 C85 111.9(6) . . ?
O1S S1S O2S 117.7(4) . . ?
O1S S1S N1S 116.6(3) . . ?
O2S S1S N1S 109.0(3) . . ?
O1S S1S C1S 105.1(3) . . ?
O2S S1S C1S 102.6(4) . . ?
N1S S1S C1S 103.7(3) . . ?
O3S S2S O4S 120.0(4) . . ?
O3S S2S N1S 111.9(3) . . ?
O4S S2S N1S 116.4(3) . . ?
O3S S2S C2S 103.8(3) . . ?
O4S S2S C2S 103.0(5) . . ?
N1S S2S C2S 97.5(3) . . ?
O7S S3S O6S 122.1(4) . . ?
O7S S3S N2S 117.3(4) . . ?
O6S S3S N2S 105.1(4) . . ?
O7S S3S C3S 104.1(4) . . ?
O6S S3S C3S 103.4(4) . . ?
N2S S3S C3S 102.2(4) . . ?
O8S S4S O9S 117.6(6) . . ?
O8S S4S N2S 120.6(4) . . ?
O9S S4S N2S 108.9(4) . . ?
O8S S4S C4S 105.2(6) . . ?
O9S S4S C4S 101.8(7) . . ?
N2S S4S C4S 98.9(5) . . ?
S1S N1S S2S 117.6(3) . . ?
S4S N2S S3S 124.6(4) . . ?
F3S C1S F2S 107.7(8) . . ?
F3S C1S F1S 107.8(6) . . ?
F2S C1S F1S 107.2(8) . . ?
F3S C1S S1S 111.5(5) . . ?
F2S C1S S1S 112.2(5) . . ?
F1S C1S S1S 110.2(6) . . ?
F6S C2S F5S 107.5(7) . . ?
F6S C2S F4S 110.8(7) . . ?
F5S C2S F4S 108.5(7) . . ?
F6S C2S S2S 108.3(5) . . ?
F5S C2S S2S 111.2(6) . . ?
F4S C2S S2S 110.5(6) . . ?
F8S C3S F9S 110.7(8) . . ?
F8S C3S F7S 103.9(8) . . ?
F9S C3S F7S 104.0(8) . . ?
F8S C3S S3S 112.2(6) . . ?
F9S C3S S3S 113.7(5) . . ?
F7S C3S S3S 111.6(6) . . ?
F12S C4S F11S 110.6(11) . . ?
F12S C4S F10S 108.2(15) . . ?
F11S C4S F10S 109.9(12) . . ?
F12S C4S S4S 112.5(10) . . ?
F11S C4S S4S 108.4(12) . . ?
F10S C4S S4S 107.2(8) . . ?
C11S O11S C14S 109.0(4) . . ?
C11S O11S Ni 124.5(3) . . ?
C14S O11S Ni 126.3(3) . . ?
C15S O12S C18S 107.9(4) . . ?
C15S O12S Ni 125.7(3) . . ?
C18S O12S Ni 126.4(3) . . ?
C24S O13S C21Y 113.1(15) . . ?
C24S O13S C21X 98.8(11) . . ?
O11S C11S C12S 105.1(6) . . ?
C13S C12S C11S 106.5(6) . . ?
C14S C13S C12S 107.9(6) . . ?
O11S C14S C13S 106.4(5) . . ?
O12S C15S C16X 106.8(6) . . ?
O12S C15S C16Y 104.5(8) . . ?
C15S C16X C17S 105.4(7) . . ?
C15S C16Y C17S 104.7(13) . . ?
C18S C17S C16Y 96.6(9) . . ?
C18S C17S C16X 105.7(6) . . ?
O12S C18S C17S 106.0(5) . . ?
C22X C21X O13S 108.5(12) . . ?
C23X C22X C21X 108.1(14) . . ?
C24S C23X C22X 107.5(15) . . ?
C22Y C21Y O13S 96.0(17) . . ?
C23Y C22Y C21Y 115(2) . . ?
C22Y C23Y C24S 107(2) . . ?
C23X C24S O13S 113.7(12) . . ?
C23Y C24S O13S 101.6(15) . . ?
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
Ni O2 1.999(3) . ?
Ni O4 2.006(3) . ?
Ni O3 2.006(3) . ?
Ni O1 2.015(3) . ?
Ni O12S 2.121(4) . ?
Ni O11S 2.180(3) . ?
O1 N1 1.399(4) . ?
O2 C18 1.235(5) . ?
O3 N3 1.389(5) . ?
O4 C58 1.251(6) . ?
N1 C1 1.502(6) . ?
N1 C17 1.519(6) . ?
N1 C11 1.565(5) . ?
N2 C18 1.332(5) . ?
N2 C21 1.438(5) . ?
N3 C4 1.508(6) . ?
N3 C57 1.523(5) . ?
N3 C51 1.560(5) . ?
N4 C58 1.329(6) . ?
N4 C61 1.443(6) . ?
C1 C2 1.532(6) . ?
C2 C3 1.520(6) . ?
C3 C4 1.530(6) . ?
C11 C12 1.516(6) . ?
C11 C15 1.552(6) . ?
C12 C13 1.516(9) . ?
C13 C14 1.472(11) . ?
C14 C15 1.534(8) . ?
C15 C16 1.527(7) . ?
C16 C17 1.517(6) . ?
C17 C18 1.516(6) . ?
C21 C22 1.401(7) . ?
C21 C26 1.409(6) . ?
C22 C23 1.401(6) . ?
C22 C31 1.508(7) . ?
C23 C24 1.379(8) . ?
C24 C25 1.390(8) . ?
C25 C26 1.411(6) . ?
C26 C41 1.510(7) . ?
C31 C32 1.517(7) . ?
C31 C36 1.525(7) . ?
C32 C33 1.538(9) . ?
C33 C34 1.509(8) . ?
C34 C35 1.501(8) . ?
C35 C36 1.516(8) . ?
C41 C46 1.521(7) . ?
C41 C42 1.542(7) . ?
C42 C43 1.529(8) . ?
C43 C44 1.512(9) . ?
C44 C45 1.537(9) . ?
C45 C46 1.518(8) . ?
C51 C52 1.523(6) . ?
C51 C55 1.547(7) . ?
C52 C53 1.529(8) . ?
C53 C54 1.535(8) . ?
C54 C55 1.525(8) . ?
C55 C56 1.535(7) . ?
C56 C57 1.531(6) . ?
C57 C58 1.512(6) . ?
C61 C66 1.397(7) . ?
C61 C62 1.408(7) . ?
C62 C63 1.387(8) . ?
C62 C71 1.513(8) . ?
C63 C64 1.394(10) . ?
C64 C65 1.364(10) . ?
C65 C66 1.407(8) . ?
C66 C81 1.514(8) . ?
C71 C72 1.527(7) . ?
C71 C76 1.540(8) . ?
C72 C73 1.537(9) . ?
C73 C74 1.529(9) . ?
C74 C75 1.520(9) . ?
C75 C76 1.537(8) . ?
C81 C86 1.516(8) . ?
C81 C82 1.543(8) . ?
C82 C83 1.513(12) . ?
C83 C84 1.492(14) . ?
C84 C85 1.503(13) . ?
C85 C86 1.521(10) . ?
S1S O1S 1.428(5) . ?
S1S O2S 1.438(6) . ?
S1S N1S 1.541(5) . ?
S1S C1S 1.825(8) . ?
S2S O3S 1.423(5) . ?
S2S O4S 1.438(7) . ?
S2S N1S 1.624(5) . ?
S2S C2S 1.813(7) . ?
S3S O7S 1.390(5) . ?
S3S O6S 1.413(6) . ?
S3S N2S 1.592(7) . ?
S3S C3S 1.830(8) . ?
S4S O8S 1.375(7) . ?
S4S O9S 1.424(8) . ?
S4S N2S 1.591(8) . ?
S4S C4S 1.871(15) . ?
F1S C1S 1.318(10) . ?
F2S C1S 1.311(11) . ?
F3S C1S 1.306(7) . ?
F4S C2S 1.339(11) . ?
F5S C2S 1.333(9) . ?
F6S C2S 1.310(9) . ?
F7S C3S 1.313(12) . ?
F8S C3S 1.277(10) . ?
F9S C3S 1.289(8) . ?
F10S C4S 1.361(17) . ?
F11S C4S 1.317(13) . ?
F12S C4S 1.277(17) . ?
O11S C11S 1.446(6) . ?
O11S C14S 1.447(7) . ?
O12S C15S 1.441(6) . ?
O12S C18S 1.443(6) . ?
O13S C24S 1.471(17) . ?
O13S C21Y 1.49(3) . ?
O13S C21X 1.60(2) . ?
C11S C12S 1.513(11) . ?
C12S C13S 1.473(13) . ?
C13S C14S 1.463(10) . ?
C15S C16X 1.465(11) . ?
C15S C16Y 1.480(17) . ?
C16X C17S 1.542(12) . ?
C16Y C17S 1.542(17) . ?
C17S C18S 1.480(9) . ?
C21X C22X 1.456(19) . ?
C22X C23X 1.447(18) . ?
C23X C24S 1.42(2) . ?
C21Y C22Y 1.47(2) . ?
C22Y C23Y 1.42(2) . ?
C23Y C24S 1.43(3) . ?
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
Ni O1 N1 C1 68.0(4) . . . . ?
Ni O1 N1 C17 -56.4(4) . . . . ?
Ni O1 N1 C11 -167.0(3) . . . . ?
Ni O3 N3 C4 68.6(4) . . . . ?
Ni O3 N3 C57 -55.0(4) . . . . ?
Ni O3 N3 C51 -164.4(3) . . . . ?
O1 N1 C1 C2 63.3(4) . . . . ?
C17 N1 C1 C2 -170.7(3) . . . . ?
C11 N1 C1 C2 -59.3(4) . . . . ?
N1 C1 C2 C3 -116.8(4) . . . . ?
C1 C2 C3 C4 76.5(6) . . . . ?
O3 N3 C4 C3 63.4(5) . . . . ?
C57 N3 C4 C3 -171.3(4) . . . . ?
C51 N3 C4 C3 -60.7(5) . . . . ?
C2 C3 C4 N3 -110.7(5) . . . . ?
O1 N1 C11 C12 -24.7(5) . . . . ?
C1 N1 C11 C12 98.8(5) . . . . ?
C17 N1 C11 C12 -143.7(4) . . . . ?
O1 N1 C11 C15 91.5(4) . . . . ?
C1 N1 C11 C15 -145.0(4) . . . . ?
C17 N1 C11 C15 -27.6(4) . . . . ?
C15 C11 C12 C13 -18.6(6) . . . . ?
N1 C11 C12 C13 97.4(5) . . . . ?
C11 C12 C13 C14 33.7(6) . . . . ?
C12 C13 C14 C15 -35.0(7) . . . . ?
C13 C14 C15 C16 -93.2(6) . . . . ?
C13 C14 C15 C11 23.0(7) . . . . ?
C12 C11 C15 C16 121.2(4) . . . . ?
N1 C11 C15 C16 -1.4(5) . . . . ?
C12 C11 C15 C14 -2.3(6) . . . . ?
N1 C11 C15 C14 -124.9(5) . . . . ?
C14 C15 C16 C17 146.4(4) . . . . ?
C11 C15 C16 C17 30.0(5) . . . . ?
C15 C16 C17 C18 -175.5(4) . . . . ?
C15 C16 C17 N1 -48.9(4) . . . . ?
O1 N1 C17 C18 59.9(4) . . . . ?
C1 N1 C17 C18 -64.6(4) . . . . ?
C11 N1 C17 C18 175.9(3) . . . . ?
O1 N1 C17 C16 -68.9(4) . . . . ?
C1 N1 C17 C16 166.6(3) . . . . ?
C11 N1 C17 C16 47.1(4) . . . . ?
Ni O2 C18 N2 168.6(3) . . . . ?
Ni O2 C18 C17 -10.2(6) . . . . ?
C21 N2 C18 O2 1.4(6) . . . . ?
C21 N2 C18 C17 -179.7(4) . . . . ?
C16 C17 C18 O2 94.7(5) . . . . ?
N1 C17 C18 O2 -26.0(6) . . . . ?
C16 C17 C18 N2 -84.1(5) . . . . ?
N1 C17 C18 N2 155.2(3) . . . . ?
C18 N2 C21 C22 80.0(5) . . . . ?
C18 N2 C21 C26 -96.2(5) . . . . ?
C26 C21 C22 C23 3.1(6) . . . . ?
N2 C21 C22 C23 -172.9(4) . . . . ?
C26 C21 C22 C31 -175.1(4) . . . . ?
N2 C21 C22 C31 9.0(6) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C31 C22 C23 C24 177.6(4) . . . . ?
C22 C23 C24 C25 -2.2(7) . . . . ?
C23 C24 C25 C26 2.5(7) . . . . ?
C22 C21 C26 C25 -2.8(6) . . . . ?
N2 C21 C26 C25 173.2(4) . . . . ?
C22 C21 C26 C41 174.7(4) . . . . ?
N2 C21 C26 C41 -9.3(6) . . . . ?
C24 C25 C26 C21 0.0(6) . . . . ?
C24 C25 C26 C41 -177.5(4) . . . . ?
C21 C22 C31 C32 -125.1(5) . . . . ?
C23 C22 C31 C32 56.8(6) . . . . ?
C21 C22 C31 C36 110.1(5) . . . . ?
C23 C22 C31 C36 -68.0(6) . . . . ?
C22 C31 C32 C33 -180.0(5) . . . . ?
C36 C31 C32 C33 -54.3(7) . . . . ?
C31 C32 C33 C34 55.3(8) . . . . ?
C32 C33 C34 C35 -54.8(8) . . . . ?
C33 C34 C35 C36 55.1(8) . . . . ?
C34 C35 C36 C31 -55.6(8) . . . . ?
C22 C31 C36 C35 -178.4(5) . . . . ?
C32 C31 C36 C35 54.7(7) . . . . ?
C21 C26 C41 C46 155.8(4) . . . . ?
C25 C26 C41 C46 -26.8(6) . . . . ?
C21 C26 C41 C42 -79.0(5) . . . . ?
C25 C26 C41 C42 98.4(5) . . . . ?
C26 C41 C42 C43 173.2(4) . . . . ?
C46 C41 C42 C43 -58.3(6) . . . . ?
C41 C42 C43 C44 56.4(7) . . . . ?
C42 C43 C44 C45 -52.7(7) . . . . ?
C43 C44 C45 C46 52.5(7) . . . . ?
C44 C45 C46 C41 -55.8(7) . . . . ?
C26 C41 C46 C45 -175.9(4) . . . . ?
C42 C41 C46 C45 58.1(6) . . . . ?
O3 N3 C51 C52 -36.5(5) . . . . ?
C4 N3 C51 C52 88.8(5) . . . . ?
C57 N3 C51 C52 -154.5(4) . . . . ?
O3 N3 C51 C55 79.7(4) . . . . ?
C4 N3 C51 C55 -154.9(4) . . . . ?
C57 N3 C51 C55 -38.2(4) . . . . ?
C55 C51 C52 C53 16.0(5) . . . . ?
N3 C51 C52 C53 130.5(5) . . . . ?
C51 C52 C53 C54 -36.6(6) . . . . ?
C52 C53 C54 C55 43.4(5) . . . . ?
C53 C54 C55 C56 -151.4(4) . . . . ?
C53 C54 C55 C51 -33.4(5) . . . . ?
C52 C51 C55 C54 10.9(5) . . . . ?
N3 C51 C55 C54 -111.2(4) . . . . ?
C52 C51 C55 C56 135.5(4) . . . . ?
N3 C51 C55 C56 13.3(5) . . . . ?
C54 C55 C56 C57 133.7(4) . . . . ?
C51 C55 C56 C57 16.9(5) . . . . ?
O3 N3 C57 C58 62.0(5) . . . . ?
C4 N3 C57 C58 -62.6(5) . . . . ?
C51 N3 C57 C58 177.4(4) . . . . ?
O3 N3 C57 C56 -65.5(4) . . . . ?
C4 N3 C57 C56 169.9(4) . . . . ?
C51 N3 C57 C56 49.9(4) . . . . ?
C55 C56 C57 C58 -168.3(4) . . . . ?
C55 C56 C57 N3 -41.9(4) . . . . ?
Ni O4 C58 N4 173.1(3) . . . . ?
Ni O4 C58 C57 -7.0(7) . . . . ?
C61 N4 C58 O4 5.2(7) . . . . ?
C61 N4 C58 C57 -174.8(4) . . . . ?
N3 C57 C58 O4 -30.4(6) . . . . ?
C56 C57 C58 O4 89.9(5) . . . . ?
N3 C57 C58 N4 149.6(4) . . . . ?
C56 C57 C58 N4 -90.2(5) . . . . ?
C58 N4 C61 C66 -106.4(5) . . . . ?
C58 N4 C61 C62 74.9(6) . . . . ?
C66 C61 C62 C63 2.1(7) . . . . ?
N4 C61 C62 C63 -179.2(5) . . . . ?
C66 C61 C62 C71 -175.7(5) . . . . ?
N4 C61 C62 C71 3.0(7) . . . . ?
C61 C62 C63 C64 -2.2(8) . . . . ?
C71 C62 C63 C64 175.6(6) . . . . ?
C62 C63 C64 C65 0.5(10) . . . . ?
C63 C64 C65 C66 1.4(10) . . . . ?
C62 C61 C66 C65 -0.4(7) . . . . ?
N4 C61 C66 C65 -179.0(4) . . . . ?
C62 C61 C66 C81 179.2(5) . . . . ?
N4 C61 C66 C81 0.6(7) . . . . ?
C64 C65 C66 C61 -1.4(9) . . . . ?
C64 C65 C66 C81 179.0(6) . . . . ?
C63 C62 C71 C72 22.5(7) . . . . ?
C61 C62 C71 C72 -159.8(5) . . . . ?
C63 C62 C71 C76 -103.0(6) . . . . ?
C61 C62 C71 C76 74.8(6) . . . . ?
C62 C71 C72 C73 179.2(5) . . . . ?
C76 C71 C72 C73 -55.0(6) . . . . ?
C71 C72 C73 C74 58.4(7) . . . . ?
C72 C73 C74 C75 -57.9(7) . . . . ?
C73 C74 C75 C76 55.1(7) . . . . ?
C74 C75 C76 C71 -54.3(7) . . . . ?
C62 C71 C76 C75 -177.9(5) . . . . ?
C72 C71 C76 C75 53.8(6) . . . . ?
C61 C66 C81 C86 127.2(5) . . . . ?
C65 C66 C81 C86 -53.3(7) . . . . ?
C61 C66 C81 C82 -109.5(6) . . . . ?
C65 C66 C81 C82 70.1(7) . . . . ?
C66 C81 C82 C83 -178.9(6) . . . . ?
C86 C81 C82 C83 -53.9(8) . . . . ?
C81 C82 C83 C84 53.2(10) . . . . ?
C82 C83 C84 C85 -53.1(11) . . . . ?
C83 C84 C85 C86 54.0(10) . . . . ?
C66 C81 C86 C85 -178.1(5) . . . . ?
C82 C81 C86 C85 57.1(7) . . . . ?
C84 C85 C86 C81 -57.7(8) . . . . ?
O1S S1S N1S S2S -14.8(5) . . . . ?
O2S S1S N1S S2S -151.1(4) . . . . ?
C1S S1S N1S S2S 100.1(4) . . . . ?
O3S S2S N1S S1S 80.2(4) . . . . ?
O4S S2S N1S S1S -63.0(5) . . . . ?
C2S S2S N1S S1S -171.6(4) . . . . ?
O8S S4S N2S S3S 15.7(9) . . . . ?
O9S S4S N2S S3S 156.2(7) . . . . ?
C4S S4S N2S S3S -98.0(7) . . . . ?
O7S S3S N2S S4S 26.1(8) . . . . ?
O6S S3S N2S S4S 165.4(5) . . . . ?
C3S S3S N2S S4S -87.0(6) . . . . ?
O1S S1S C1S F3S -176.6(6) . . . . ?
O2S S1S C1S F3S -53.0(7) . . . . ?
N1S S1S C1S F3S 60.5(7) . . . . ?
O1S S1S C1S F2S 62.5(7) . . . . ?
O2S S1S C1S F2S -173.9(6) . . . . ?
N1S S1S C1S F2S -60.4(7) . . . . ?
O1S S1S C1S F1S -56.9(7) . . . . ?
O2S S1S C1S F1S 66.8(7) . . . . ?
N1S S1S C1S F1S -179.7(6) . . . . ?
O3S S2S C2S F6S -61.9(7) . . . . ?
O4S S2S C2S F6S 63.9(7) . . . . ?
N1S S2S C2S F6S -176.7(6) . . . . ?
O3S S2S C2S F5S -179.8(6) . . . . ?
O4S S2S C2S F5S -54.0(7) . . . . ?
N1S S2S C2S F5S 65.3(6) . . . . ?
O3S S2S C2S F4S 59.6(6) . . . . ?
O4S S2S C2S F4S -174.5(5) . . . . ?
N1S S2S C2S F4S -55.2(5) . . . . ?
O7S S3S C3S F8S 64.4(8) . . . . ?
O6S S3S C3S F8S -64.1(7) . . . . ?
N2S S3S C3S F8S -173.0(7) . . . . ?
O7S S3S C3S F9S -169.0(7) . . . . ?
O6S S3S C3S F9S 62.5(8) . . . . ?
N2S S3S C3S F9S -46.5(8) . . . . ?
O7S S3S C3S F7S -51.8(8) . . . . ?
O6S S3S C3S F7S 179.7(7) . . . . ?
N2S S3S C3S F7S 70.8(7) . . . . ?
O8S S4S C4S F12S -174.6(10) . . . . ?
O9S S4S C4S F12S 62.2(11) . . . . ?
N2S S4S C4S F12S -49.3(11) . . . . ?
O8S S4S C4S F11S 62.8(11) . . . . ?
O9S S4S C4S F11S -60.4(11) . . . . ?
N2S S4S C4S F11S -171.9(10) . . . . ?
O8S S4S C4S F10S -55.8(11) . . . . ?
O9S S4S C4S F10S -179.0(10) . . . . ?
N2S S4S C4S F10S 69.4(10) . . . . ?
C14S O11S C11S C12S 22.0(8) . . . . ?
Ni O11S C11S C12S -152.8(6) . . . . ?
O11S C11S C12S C13S -13.1(10) . . . . ?
C11S C12S C13S C14S -0.2(12) . . . . ?
C11S O11S C14S C13S -22.5(8) . . . . ?
Ni O11S C14S C13S 152.2(5) . . . . ?
C12S C13S C14S O11S 13.5(10) . . . . ?
C18S O12S C15S C16X -28.7(10) . . . . ?
Ni O12S C15S C16X 150.8(8) . . . . ?
C18S O12S C15S C16Y 0.1(12) . . . . ?
Ni O12S C15S C16Y 179.6(11) . . . . ?
O12S C15S C16X C17S 17.2(13) . . . . ?
O12S C15S C16Y C17S -27.0(16) . . . . ?
C15S C16Y C17S C18S 41.9(15) . . . . ?
C15S C16X C17S C18S -0.3(14) . . . . ?
C15S O12S C18S C17S 28.2(7) . . . . ?
Ni O12S C18S C17S -151.3(5) . . . . ?
C16Y C17S C18S O12S -42.1(12) . . . . ?
C16X C17S C18S O12S -16.7(10) . . . . ?
C24S O13S C21X C22X 14(2) . . . . ?
O13S C21X C22X C23X -5(3) . . . . ?
C21X C22X C23X C24S -6(3) . . . . ?
C24S O13S C21Y C22Y 23(3) . . . . ?
O13S C21Y C22Y C23Y -9(4) . . . . ?
C21Y C22Y C23Y C24S -7(5) . . . . ?
C22X C23X C24S O13S 17(2) . . . . ?
C22Y C23Y C24S O13S 20(3) . . . . ?
C21X O13S C24S C23X -19(2) . . . . ?
C21Y O13S C24S C23Y -28(3) . . . . ?
