#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:07:45 +0200 (Wed 06 de Aug de 2025) $
#$Revision: 301600 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/90/7719067.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_7719067
loop_
_publ_author_name
'Akine, Shigehisa'
'Nakano, Masato'
'Sakata, Yoko'
'Tsuzuki, Seiji'
_publ_section_title
;
 Synthesis of a xanthene-based macrocyclic imine ligand and two-step
 planarization by metalation with Ni²⁺ and Na<sup/>.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11573
_journal_page_last               11580
_journal_paper_doi               10.1039/d5dt01183c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         C49.33H44N4Ni2O8.67S1.33
_chemical_formula_sum            'C49.33 H44 N4 Ni2 O8.67 S1.33'
_chemical_formula_weight         991.72
_chemical_name_common            LNi2_0.67H2O_0.67MeOH_1.33Me2SO
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-05-05 deposited with the CCDC.	2025-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.4120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   16.3754(5)
_cell_length_b                   21.6479(6)
_cell_length_c                   19.6275(6)
_cell_measurement_reflns_used    49196
_cell_measurement_temperature    93
_cell_measurement_theta_max      67.120
_cell_measurement_theta_min      3.022
_cell_volume                     6477.6(3)
_computing_cell_refinement       'APEX2 v2015.5 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service V4.2.7 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49196
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.120
_diffrn_reflns_theta_max         67.120
_diffrn_reflns_theta_min         3.022
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3088
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMSO/MeOH'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         11574
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0452P)²+5.8843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10385
_reflns_number_total             11574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01183c2.cif
_cod_data_source_block           nak002b
_cod_depositor_comments
'Adding full bibliography for 7719065--7719067.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719067
_shelx_shelxl_version_number     2014/7
_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   0.618
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 -0.04509(2) 0.34583(2) 0.42712(2) 0.02235(9) Uani 1 1 d . . . . .
C1 C 0.16802(16) 0.45363(10) 0.43769(13) 0.0309(5) Uani 1 1 d . . . . .
C2 C 0.11324(14) 0.40116(9) 0.42933(11) 0.0238(4) Uani 1 1 d . . . . .
C3 C 0.14192(13) 0.34578(9) 0.40698(11) 0.0218(4) Uani 1 1 d . . . . .
C4 C 0.22160(13) 0.34430(10) 0.39476(12) 0.0266(4) Uani 1 1 d . . . . .
H1 H 0.2416 0.3063 0.3823 0.032 Uiso 1 1 calc R U . . .
C5 C 0.27019(13) 0.39621(10) 0.40055(11) 0.0251(4) Uani 1 1 d . . . . .
H2 H 0.3226 0.3946 0.3904 0.030 Uiso 1 1 calc R U . . .
C6 C 0.24326(15) 0.45222(10) 0.42138(13) 0.0309(5) Uani 1 1 d . U . . .
C7 C 0.3070(4) 0.5058(2) 0.4335(3) 0.0384(10) Uani 0.615(6) 1 d . U P A 1
C8 C 0.2732(5) 0.5171(3) 0.4014(5) 0.0298(12) Uani 0.385(6) 1 d . U P A 2
C9 C 0.26803(16) 0.56157(10) 0.46140(14) 0.0336(5) Uani 1 1 d . U . . .
C10 C 0.31985(14) 0.61550(10) 0.48121(12) 0.0265(4) Uani 1 1 d . . . . .
H3 H 0.3707 0.6193 0.4691 0.032 Uiso 1 1 calc R U . . .
C11 C 0.29758(13) 0.66198(9) 0.51745(11) 0.0244(4) Uani 1 1 d . . . . .
H4 H 0.3335 0.6978 0.5307 0.029 Uiso 1 1 calc R U . . .
C12 C 0.22195(13) 0.65805(9) 0.53584(11) 0.0220(4) Uani 1 1 d . . . . .
C13 C 0.16699(14) 0.60518(9) 0.51570(12) 0.0255(4) Uani 1 1 d . . . . .
C14 C 0.19397(16) 0.55715(10) 0.47847(14) 0.0338(5) Uani 1 1 d . . . . .
O1 O 0.1303(4) 0.5097(3) 0.4525(3) 0.0288(11) Uani 0.615(6) 1 d . U P A 1
O2 O 0.1531(6) 0.5015(4) 0.4753(4) 0.0235(16) Uani 0.385(6) 1 d . U P A 2
O3 O 0.04022(10) 0.40582(7) 0.44178(9) 0.0301(3) Uani 1 1 d . . . . .
C15 C 0.08888(13) 0.29222(9) 0.38887(11) 0.0219(4) Uani 1 1 d . . . . .
H5 H 0.1131 0.2563 0.3758 0.026 Uiso 1 1 calc R U . . .
N1 N 0.00954(11) 0.28818(7) 0.38870(9) 0.0202(3) Uani 1 1 d . . . . .
C16 C -0.04331(13) 0.23573(9) 0.35792(10) 0.0212(4) Uani 1 1 d . . . . .
C17 C -0.02311(14) 0.18895(9) 0.31754(11) 0.0254(4) Uani 1 1 d . . . . .
H6 H 0.0316 0.1888 0.3111 0.031 Uiso 1 1 calc R U . . .
C18 C -0.08401(15) 0.14293(9) 0.28715(12) 0.0276(4) Uani 1 1 d . . . . .
H7 H -0.0708 0.1107 0.2600 0.033 Uiso 1 1 calc R U . . .
O4 O 0.09542(10) 0.59817(6) 0.52899(9) 0.0303(3) Uani 1 1 d . . . . .
C19 C 0.20336(13) 0.70805(9) 0.57432(11) 0.0222(4) Uani 1 1 d . . . . .
H8 H 0.2438 0.7414 0.5873 0.027 Uiso 1 1 calc R U . . .
N2 N 0.13509(11) 0.71191(7) 0.59331(9) 0.0214(3) Uani 1 1 d . . . . .
C20 C 0.12338(13) 0.76392(9) 0.63305(11) 0.0221(4) Uani 1 1 d . . . . .
C21 C 0.18487(15) 0.81045(10) 0.66415(12) 0.0279(4) Uani 1 1 d . . . . .
H9 H 0.2398 0.8104 0.6580 0.034 Uiso 1 1 calc R U . . .
C22 C 0.16429(15) 0.85667(10) 0.70406(12) 0.0298(5) Uani 1 1 d . . . . .
H10 H 0.2057 0.8885 0.7256 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3007(6) 0.5249(2) 0.3550(4) 0.076(2) Uani 0.615(6) 1 d . U P A 1
H11 H 0.2396 0.5345 0.3250 0.113 Uiso 0.615(6) 1 calc R U P A 1
H12 H 0.3373 0.5614 0.3581 0.113 Uiso 0.615(6) 1 calc R U P A 1
H13 H 0.3212 0.4907 0.3326 0.113 Uiso 0.615(6) 1 calc R U P A 1
C24 C 0.4002(3) 0.4908(3) 0.4807(4) 0.075(2) Uani 0.615(6) 1 d . U P A 1
H14 H 0.4369 0.5275 0.4858 0.113 Uiso 0.615(6) 1 calc R U P A 1
H15 H 0.4026 0.4775 0.5291 0.113 Uiso 0.615(6) 1 calc R U P A 1
H16 H 0.4219 0.4575 0.4580 0.113 Uiso 0.615(6) 1 calc R U P A 1
C25 C 0.3654(5) 0.5127(3) 0.4064(5) 0.0442(19) Uani 0.385(6) 1 d . U P A 2
H17 H 0.3691 0.4845 0.3685 0.066 Uiso 0.385(6) 1 calc R U P A 2
H18 H 0.3864 0.5537 0.3993 0.066 Uiso 0.385(6) 1 calc R U P A 2
H19 H 0.4019 0.4968 0.4547 0.066 Uiso 0.385(6) 1 calc R U P A 2
C26 C 0.2174(5) 0.5393(3) 0.3220(4) 0.0411(16) Uani 0.385(6) 1 d . U P A 2
H20 H 0.1557 0.5428 0.3167 0.062 Uiso 0.385(6) 1 calc R U P A 2
H21 H 0.2388 0.5796 0.3131 0.062 Uiso 0.385(6) 1 calc R U P A 2
H22 H 0.2229 0.5093 0.2865 0.062 Uiso 0.385(6) 1 calc R U P A 2
Ni2 Ni 0.11245(2) 0.47929(2) 0.12797(2) 0.01486(8) Uani 1 1 d . . . . .
Ni3 Ni 0.42310(2) 0.63403(2) 0.00922(2) 0.01413(8) Uani 1 1 d . . . . .
C27 C 0.37840(12) 0.43789(8) 0.19708(9) 0.0151(3) Uani 1 1 d . . . . .
C28 C 0.28728(12) 0.43212(8) 0.18471(9) 0.0148(3) Uani 1 1 d . . . . .
C29 C 0.26234(12) 0.38075(8) 0.21696(10) 0.0179(4) Uani 1 1 d . . . . .
C30 C 0.32622(13) 0.33791(9) 0.25870(11) 0.0228(4) Uani 1 1 d . . . . .
H23 H 0.3085 0.3031 0.2793 0.027 Uiso 1 1 calc R U . . .
C31 C 0.41300(13) 0.34568(9) 0.27000(11) 0.0231(4) Uani 1 1 d . . . . .
H24 H 0.4549 0.3166 0.2987 0.028 Uiso 1 1 calc R U . . .
C32 C 0.44062(12) 0.39663(9) 0.23917(10) 0.0176(4) Uani 1 1 d . . . . .
C33 C 0.53721(12) 0.40994(9) 0.25510(10) 0.0196(4) Uani 1 1 d . . . . .
C34 C 0.54450(12) 0.44518(8) 0.19032(10) 0.0177(4) Uani 1 1 d . . . . .
C35 C 0.62037(12) 0.44270(9) 0.17245(11) 0.0220(4) Uani 1 1 d . . . . .
H25 H 0.6655 0.4139 0.1965 0.026 Uiso 1 1 calc R U . . .
C36 C 0.62913(12) 0.48155(9) 0.12066(11) 0.0216(4) Uani 1 1 d . . . . .
H26 H 0.6803 0.4791 0.1087 0.026 Uiso 1 1 calc R U . . .
C37 C 0.56362(12) 0.52536(8) 0.08455(10) 0.0169(4) Uani 1 1 d . . . . .
C38 C 0.48491(11) 0.52756(8) 0.09890(10) 0.0150(3) Uani 1 1 d . . . . .
C39 C 0.47777(11) 0.48523(8) 0.15177(10) 0.0155(3) Uani 1 1 d . . . . .
O5 O 0.40040(8) 0.48866(6) 0.16477(7) 0.0161(3) Uani 1 1 d . . . . .
O6 O 0.23195(8) 0.47368(5) 0.14535(7) 0.0155(3) Uani 1 1 d . . . . .
C40 C 0.17418(12) 0.37059(8) 0.21134(10) 0.0185(4) Uani 1 1 d . . . . .
H27 H 0.1622 0.3339 0.2326 0.022 Uiso 1 1 calc R U . . .
N3 N 0.10884(10) 0.40751(7) 0.17945(8) 0.0161(3) Uani 1 1 d . . . . .
O7 O 0.42085(8) 0.56635(5) 0.06718(7) 0.0154(2) Uani 1 1 d . . . . .
C41 C 0.58192(12) 0.56833(8) 0.03751(10) 0.0173(4) Uani 1 1 d . . . . .
H28 H 0.6346 0.5627 0.0285 0.021 Uiso 1 1 calc R U . . .
N4 N 0.53241(10) 0.61493(7) 0.00563(8) 0.0151(3) Uani 1 1 d . . . . .
C42 C 0.02353(12) 0.39333(8) 0.17849(10) 0.0168(4) Uani 1 1 d . . . . .
C43 C 0.00106(13) 0.34373(9) 0.21357(10) 0.0205(4) Uani 1 1 d . . . . .
H29 H 0.0447 0.3155 0.2418 0.025 Uiso 1 1 calc R U . . .
C44 C -0.08554(13) 0.33614(9) 0.20672(11) 0.0231(4) Uani 1 1 d . . . . .
H30 H -0.1013 0.3028 0.2310 0.028 Uiso 1 1 calc R U . . .
C45 C -0.14985(13) 0.37712(9) 0.16441(11) 0.0220(4) Uani 1 1 d . . . . .
H31 H -0.2091 0.3713 0.1598 0.026 Uiso 1 1 calc R U . . .
C46 C -0.12823(12) 0.42608(9) 0.12920(11) 0.0207(4) Uani 1 1 d . . . . .
H32 H -0.1723 0.4534 0.0997 0.025 Uiso 1 1 calc R U . . .
C47 C -0.04048(12) 0.43481(8) 0.13758(10) 0.0169(4) Uani 1 1 d . . . . .
C48 C 0.07233(11) 0.64696(8) 0.01776(10) 0.0150(3) Uani 1 1 d . . . . .
C49 C 0.05426(11) 0.59034(8) 0.04708(9) 0.0152(3) Uani 1 1 d . . . . .
C50 C -0.03375(12) 0.58044(8) 0.04043(10) 0.0175(4) Uani 1 1 d . . . . .
C51 C -0.09919(12) 0.62472(9) 0.00541(11) 0.0207(4) Uani 1 1 d . . . . .
H33 H -0.1584 0.6168 -0.0002 0.025 Uiso 1 1 calc R U . . .
C52 C -0.07854(12) 0.67846(9) -0.02026(11) 0.0200(4) Uani 1 1 d . . . . .
H34 H -0.1233 0.7078 -0.0432 0.024 Uiso 1 1 calc R U . . .
C53 C 0.00882(12) 0.69109(8) -0.01321(9) 0.0157(4) Uani 1 1 d . . . . .
C54 C 0.03424(12) 0.75488(8) -0.03173(10) 0.0175(4) Uani 1 1 d . . . . .
C55 C 0.12132(12) 0.75062(8) -0.04311(10) 0.0183(4) Uani 1 1 d . . . . .
C56 C 0.14657(13) 0.79691(9) -0.08214(12) 0.0246(4) Uani 1 1 d . . . . .
H35 H 0.1081 0.8305 -0.1028 0.030 Uiso 1 1 calc R U . . .
C57 C 0.22544(13) 0.79394(9) -0.09039(12) 0.0244(4) Uani 1 1 d . . . . .
H36 H 0.2411 0.8253 -0.1172 0.029 Uiso 1 1 calc R U . . .
C58 C 0.28447(12) 0.74487(8) -0.05956(10) 0.0185(4) Uani 1 1 d . . . . .
C59 C 0.26239(12) 0.69777(8) -0.01908(10) 0.0155(3) Uani 1 1 d . . . . .
C60 C 0.17838(12) 0.70252(8) -0.01289(10) 0.0158(4) Uani 1 1 d . . . . .
O8 O 0.15886(8) 0.65463(6) 0.02531(7) 0.0162(3) Uani 1 1 d . . . . .
O9 O 0.11823(8) 0.55181(6) 0.07891(7) 0.0163(3) Uani 1 1 d . . . . .
C61 C -0.05954(12) 0.52768(8) 0.07034(10) 0.0179(4) Uani 1 1 d . . . . .
H37 H -0.1201 0.5235 0.0623 0.021 Uiso 1 1 calc R U . . .
N5 N -0.00697(10) 0.48436(7) 0.10801(8) 0.0164(3) Uani 1 1 d . . . . .
O10 O 0.31330(8) 0.65134(6) 0.01174(7) 0.0165(3) Uani 1 1 d . . . . .
C62 C 0.36481(12) 0.74451(8) -0.07141(10) 0.0182(4) Uani 1 1 d . . . . .
H38 H 0.3748 0.7772 -0.0997 0.022 Uiso 1 1 calc R U . . .
N6 N 0.42625(10) 0.70288(7) -0.04658(8) 0.0158(3) Uani 1 1 d . . . . .
C63 C 0.50446(12) 0.70759(8) -0.06197(10) 0.0167(4) Uani 1 1 d . . . . .
C64 C 0.52668(13) 0.75573(9) -0.09932(11) 0.0218(4) Uani 1 1 d . . . . .
H39 H 0.4882 0.7898 -0.1171 0.026 Uiso 1 1 calc R U . . .
C65 C 0.60537(13) 0.75305(10) -0.11009(11) 0.0235(4) Uani 1 1 d . . . . .
H40 H 0.6215 0.7859 -0.1347 0.028 Uiso 1 1 calc R U . . .
C66 C 0.66129(12) 0.70262(10) -0.08513(11) 0.0231(4) Uani 1 1 d . . . . .
H41 H 0.7145 0.7009 -0.0940 0.028 Uiso 1 1 calc R U . . .
C67 C 0.63994(12) 0.65524(9) -0.04772(11) 0.0203(4) Uani 1 1 d . . . . .
H42 H 0.6782 0.6209 -0.0308 0.024 Uiso 1 1 calc R U . . .
C68 C 0.56169(12) 0.65815(8) -0.03503(10) 0.0167(4) Uani 1 1 d . . . . .
C69 C 0.59217(13) 0.35033(10) 0.27094(12) 0.0263(4) Uani 1 1 d . . . . .
H43 H 0.5868 0.3293 0.3133 0.039 Uiso 1 1 calc R U . . .
H44 H 0.6538 0.3606 0.2814 0.039 Uiso 1 1 calc R U . . .
H45 H 0.5709 0.3231 0.2282 0.039 Uiso 1 1 calc R U . . .
C70 C 0.57082(15) 0.45240(11) 0.32286(11) 0.0298(5) Uani 1 1 d . . . . .
H46 H 0.5357 0.4903 0.3132 0.045 Uiso 1 1 calc R U . . .
H47 H 0.6324 0.4629 0.3333 0.045 Uiso 1 1 calc R U . . .
H48 H 0.5656 0.4310 0.3651 0.045 Uiso 1 1 calc R U . . .
C71 C -0.03770(13) 0.78241(9) -0.09925(11) 0.0241(4) Uani 1 1 d . . . . .
H49 H -0.0212 0.8245 -0.1076 0.036 Uiso 1 1 calc R U . . .
H50 H -0.0932 0.7835 -0.0911 0.036 Uiso 1 1 calc R U . . .
H51 H -0.0445 0.7568 -0.1422 0.036 Uiso 1 1 calc R U . . .
C72 C 0.04621(13) 0.79716(9) 0.03447(11) 0.0234(4) Uani 1 1 d . . . . .
H52 H 0.0926 0.7805 0.0779 0.035 Uiso 1 1 calc R U . . .
H53 H -0.0089 0.7991 0.0433 0.035 Uiso 1 1 calc R U . . .
H54 H 0.0625 0.8387 0.0243 0.035 Uiso 1 1 calc R U . . .
O11 O 0.26504(9) 0.49525(6) 0.01258(7) 0.0200(3) Uani 1 1 d D . . . .
H55 H 0.2492(17) 0.4967(12) 0.0477(12) 0.030 Uiso 1 1 d D U . . .
H56 H 0.3022(15) 0.5229(10) 0.0245(14) 0.030 Uiso 1 1 d D U . . .
O12 O -0.11375(15) 0.67965(15) 0.17823(14) 0.0768(8) Uani 1 1 d . . . B 1
H57 H -0.1189 0.6524 0.2069 0.115 Uiso 1 1 calc R U . B 1
C73 C -0.0271(2) 0.68457(15) 0.18583(17) 0.0515(7) Uani 1 1 d . . . B 1
H58 H 0.0039 0.7108 0.2280 0.077 Uiso 1 1 calc R U . B 1
H59 H -0.0233 0.7029 0.1415 0.077 Uiso 1 1 calc R U . B 1
H60 H -0.0003 0.6434 0.1934 0.077 Uiso 1 1 calc R U . B 1
S1 S -0.04270(6) 0.57941(4) 0.34509(5) 0.0296(3) Uani 0.640(2) 1 d D U P C 1
O13 O -0.1089(6) 0.6296(2) 0.3089(5) 0.0332(12) Uani 0.640(2) 1 d D U P C 1
C74 C -0.0531(6) 0.5226(3) 0.2766(4) 0.072(2) Uani 0.640(2) 1 d D U P C 1
H61 H -0.0113 0.4890 0.2976 0.107 Uiso 0.640(2) 1 calc R U P C 1
H62 H -0.1129 0.5060 0.2585 0.107 Uiso 0.640(2) 1 calc R U P C 1
H63 H -0.0408 0.5415 0.2360 0.107 Uiso 0.640(2) 1 calc R U P C 1
C75 C -0.0900(8) 0.5357(5) 0.3975(4) 0.0342(11) Uani 0.640(2) 1 d D U P C 1
H64 H -0.0500 0.5022 0.4225 0.051 Uiso 0.640(2) 1 calc R U P C 1
H65 H -0.1001 0.5625 0.4339 0.051 Uiso 0.640(2) 1 calc R U P C 1
H66 H -0.1459 0.5182 0.3652 0.051 Uiso 0.640(2) 1 calc R U P C 1
S2 S -0.1131(2) 0.55762(14) 0.30711(18) 0.0467(10) Uani 0.204(2) 1 d D U P D 2
O14 O -0.105(3) 0.6273(7) 0.304(2) 0.059(7) Uani 0.204(2) 1 d D U P D 2
C76 C -0.087(3) 0.536(2) 0.4000(13) 0.053(3) Uani 0.204(2) 1 d D U P D 2
H67 H -0.0920 0.4915 0.4035 0.080 Uiso 0.204(2) 1 calc R U P D 2
H68 H -0.0273 0.5495 0.4290 0.080 Uiso 0.204(2) 1 calc R U P D 2
H69 H -0.1284 0.5566 0.4188 0.080 Uiso 0.204(2) 1 calc R U P D 2
C77 C -0.0116(10) 0.5313(10) 0.3014(11) 0.057(4) Uani 0.204(2) 1 d D U P D 2
H70 H -0.0096 0.4861 0.3030 0.085 Uiso 0.204(2) 1 calc R U P D 2
H71 H -0.0076 0.5456 0.2553 0.085 Uiso 0.204(2) 1 calc R U P D 2
H72 H 0.0377 0.5480 0.3426 0.085 Uiso 0.204(2) 1 calc R U P D 2
S3 S -0.1436(3) 0.5640(2) 0.3813(3) 0.0500(13) Uani 0.156(2) 1 d D U P E 3
O15 O -0.1414(9) 0.6203(5) 0.3355(7) 0.046(3) Uani 0.156(2) 1 d D U P E 3
C78 C -0.0367(10) 0.5311(8) 0.4119(10) 0.046(3) Uani 0.156(2) 1 d D U P E 3
H73 H -0.0351 0.4945 0.4418 0.069 Uiso 0.156(2) 1 calc R U P E 3
H74 H -0.0221 0.5192 0.3696 0.069 Uiso 0.156(2) 1 calc R U P E 3
H75 H 0.0061 0.5615 0.4413 0.069 Uiso 0.156(2) 1 calc R U P E 3
C79 C -0.2001(13) 0.5054(8) 0.3182(10) 0.063(4) Uani 0.156(2) 1 d D U P E 3
H76 H -0.2033 0.4679 0.3451 0.094 Uiso 0.156(2) 1 calc R U P E 3
H77 H -0.2595 0.5196 0.2893 0.094 Uiso 0.156(2) 1 calc R U P E 3
H78 H -0.1685 0.4964 0.2855 0.094 Uiso 0.156(2) 1 calc R U P E 3
S4 S 0.30343(4) 0.66755(3) 0.24269(4) 0.0181(2) Uani 0.705(2) 1 d D U P F 1
O16 O 0.3297(6) 0.7297(4) 0.2208(7) 0.0224(13) Uani 0.705(2) 1 d D U P F 1
C80 C 0.3212(6) 0.6112(3) 0.1835(5) 0.0236(15) Uani 0.705(2) 1 d D U P F 1
H79 H 0.3049 0.5703 0.1959 0.035 Uiso 0.705(2) 1 calc R U P F 1
H80 H 0.2851 0.6211 0.1327 0.035 Uiso 0.705(2) 1 calc R U P F 1
H81 H 0.3832 0.6111 0.1894 0.035 Uiso 0.705(2) 1 calc R U P F 1
C81 C 0.18634(19) 0.66779(15) 0.20545(19) 0.0313(7) Uani 0.705(2) 1 d D U P F 1
H82 H 0.1643 0.6288 0.2175 0.047 Uiso 0.705(2) 1 calc R U P F 1
H83 H 0.1644 0.7023 0.2263 0.047 Uiso 0.705(2) 1 calc R U P F 1
H84 H 0.1660 0.6724 0.1522 0.047 Uiso 0.705(2) 1 calc R U P F 1
S5 S 0.25880(12) 0.68453(8) 0.19267(10) 0.0285(6) Uani 0.295(2) 1 d D U P F 2
O17 O 0.3376(17) 0.7270(11) 0.2265(19) 0.032(3) Uani 0.295(2) 1 d D U P F 2
C82 C 0.3079(14) 0.6131(8) 0.1816(13) 0.024(3) Uani 0.295(2) 1 d D U P F 2
H85 H 0.2619 0.5823 0.1598 0.036 Uiso 0.295(2) 1 calc R U P F 2
H86 H 0.3410 0.6196 0.1495 0.036 Uiso 0.295(2) 1 calc R U P F 2
H87 H 0.3477 0.5985 0.2295 0.036 Uiso 0.295(2) 1 calc R U P F 2
C83 C 0.2302(7) 0.6640(5) 0.2696(6) 0.054(2) Uani 0.295(2) 1 d D U P F 2
H88 H 0.1794 0.6363 0.2535 0.081 Uiso 0.295(2) 1 calc R U P F 2
H89 H 0.2800 0.6431 0.3064 0.081 Uiso 0.295(2) 1 calc R U P F 2
H90 H 0.2157 0.7014 0.2909 0.081 Uiso 0.295(2) 1 calc R U P F 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'
Ni Ni -3.0029 0.5091 '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'
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
O4 Ni1 N1 176.57(8) 3_566 . ?
O4 Ni1 O3 84.66(6) 3_566 . ?
N1 Ni1 O3 94.99(7) . . ?
O4 Ni1 N2 95.06(7) 3_566 3_566 ?
N1 Ni1 N2 85.51(7) . 3_566 ?
O3 Ni1 N2 176.26(8) . 3_566 ?
O2 C1 C6 120.0(4) . . ?
O2 C1 C2 116.5(4) . . ?
C6 C1 C2 122.33(19) . . ?
C6 C1 O1 123.4(3) . . ?
C2 C1 O1 113.5(3) . . ?
O3 C2 C3 123.56(18) . . ?
O3 C2 C1 119.90(18) . . ?
C3 C2 C1 116.54(18) . . ?
C4 C3 C15 117.39(18) . . ?
C4 C3 C2 120.30(19) . . ?
C15 C3 C2 121.99(18) . . ?
C5 C4 C3 121.15(19) . . ?
C5 C4 H1 119.4 . . ?
C3 C4 H1 119.4 . . ?
C4 C5 C6 120.22(19) . . ?
C4 C5 H2 119.9 . . ?
C6 C5 H2 119.9 . . ?
C1 C6 C5 119.3(2) . . ?
C1 C6 C7 124.5(2) . . ?
C5 C6 C7 115.8(2) . . ?
C1 C6 C8 114.9(3) . . ?
C5 C6 C8 122.4(3) . . ?
C24 C7 C6 114.5(4) . . ?
C24 C7 C9 113.9(4) . . ?
C6 C7 C9 107.5(3) . . ?
C24 C7 C23 110.6(5) . . ?
C6 C7 C23 104.7(4) . . ?
C9 C7 C23 104.8(5) . . ?
C25 C8 C9 109.2(6) . . ?
C25 C8 C26 107.2(6) . . ?
C9 C8 C26 113.1(6) . . ?
C25 C8 C6 109.1(6) . . ?
C9 C8 C6 104.8(4) . . ?
C26 C8 C6 113.4(5) . . ?
C14 C9 C10 119.0(2) . . ?
C14 C9 C8 116.2(3) . . ?
C10 C9 C8 122.0(3) . . ?
C14 C9 C7 123.0(2) . . ?
C10 C9 C7 117.1(2) . . ?
C11 C10 C9 120.54(19) . . ?
C11 C10 H3 119.7 . . ?
C9 C10 H3 119.7 . . ?
C10 C11 C12 121.16(19) . . ?
C10 C11 H4 119.4 . . ?
C12 C11 H4 119.4 . . ?
C11 C12 C19 118.00(18) . . ?
C11 C12 C13 120.19(18) . . ?
C19 C12 C13 121.81(18) . . ?
O4 C13 C12 124.39(18) . . ?
O4 C13 C14 119.15(18) . . ?
C12 C13 C14 116.46(19) . . ?
O2 C14 C9 120.7(4) . . ?
C9 C14 O1 124.1(3) . . ?
O2 C14 C13 115.2(4) . . ?
C9 C14 C13 122.59(19) . . ?
O1 C14 C13 112.7(3) . . ?
C14 O1 C1 111.7(4) . . ?
C1 O2 C14 121.2(7) . . ?
C2 O3 Ni1 127.29(13) . . ?
N1 C15 C3 125.24(18) . . ?
N1 C15 H5 117.4 . . ?
C3 C15 H5 117.4 . . ?
C15 N1 C16 120.47(17) . . ?
C15 N1 Ni1 125.80(14) . . ?
C16 N1 Ni1 113.73(13) . . ?
C20 C16 C17 120.48(18) 3_566 . ?
C20 C16 N1 113.51(17) 3_566 . ?
C17 C16 N1 125.88(18) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H6 120.5 . . ?
C16 C17 H6 120.5 . . ?
C17 C18 C22 120.62(19) . 3_566 ?
C17 C18 H7 119.7 . . ?
C22 C18 H7 119.7 3_566 . ?
C13 O4 Ni1 127.30(13) . 3_566 ?
N2 C19 C12 125.13(18) . . ?
N2 C19 H8 117.4 . . ?
C12 C19 H8 117.4 . . ?
C19 N2 C20 120.59(17) . . ?
C19 N2 Ni1 126.13(14) . 3_566 ?
C20 N2 Ni1 113.28(13) . 3_566 ?
C16 C20 C21 120.32(19) 3_566 . ?
C16 C20 N2 113.44(17) 3_566 . ?
C21 C20 N2 126.19(19) . . ?
C22 C21 C20 118.8(2) . . ?
C22 C21 H9 120.6 . . ?
C20 C21 H9 120.6 . . ?
C21 C22 C18 120.8(2) . 3_566 ?
C21 C22 H10 119.6 . . ?
C18 C22 H10 119.6 3_566 . ?
C7 C23 H11 109.5 . . ?
C7 C23 H12 109.5 . . ?
H11 C23 H12 109.5 . . ?
C7 C23 H13 109.5 . . ?
H11 C23 H13 109.5 . . ?
H12 C23 H13 109.5 . . ?
C7 C24 H14 109.5 . . ?
C7 C24 H15 109.5 . . ?
H14 C24 H15 109.5 . . ?
C7 C24 H16 109.5 . . ?
H14 C24 H16 109.5 . . ?
H15 C24 H16 109.5 . . ?
C8 C25 H17 109.5 . . ?
C8 C25 H18 109.5 . . ?
H17 C25 H18 109.5 . . ?
C8 C25 H19 109.5 . . ?
H17 C25 H19 109.5 . . ?
H18 C25 H19 109.5 . . ?
C8 C26 H20 109.5 . . ?
C8 C26 H21 109.5 . . ?
H20 C26 H21 109.5 . . ?
C8 C26 H22 109.5 . . ?
H20 C26 H22 109.5 . . ?
H21 C26 H22 109.5 . . ?
N5 Ni2 O9 95.14(6) . . ?
N5 Ni2 O6 178.42(6) . . ?
O9 Ni2 O6 84.34(5) . . ?
N5 Ni2 N3 85.65(7) . . ?
O9 Ni2 N3 178.46(6) . . ?
O6 Ni2 N3 94.90(6) . . ?
O10 Ni3 N6 95.12(6) . . ?
O10 Ni3 N4 178.69(6) . . ?
N6 Ni3 N4 85.53(7) . . ?
O10 Ni3 O7 84.67(5) . . ?
N6 Ni3 O7 178.56(6) . . ?
N4 Ni3 O7 94.71(6) . . ?
C32 C27 O5 122.05(16) . . ?
C32 C27 C28 122.89(16) . . ?
O5 C27 C28 115.05(15) . . ?
O6 C28 C29 123.67(16) . . ?
O6 C28 C27 119.70(16) . . ?
C29 C28 C27 116.63(16) . . ?
C28 C29 C30 120.17(17) . . ?
C28 C29 C40 122.55(16) . . ?
C30 C29 C40 117.26(17) . . ?
C31 C30 C29 121.25(18) . . ?
C31 C30 H23 119.4 . . ?
C29 C30 H23 119.4 . . ?
C30 C31 C32 120.29(17) . . ?
C30 C31 H24 119.9 . . ?
C32 C31 H24 119.9 . . ?
C27 C32 C31 118.74(17) . . ?
C27 C32 C33 119.01(16) . . ?
C31 C32 C33 122.11(16) . . ?
C32 C33 C34 108.36(15) . . ?
C32 C33 C69 111.70(16) . . ?
C34 C33 C69 111.72(16) . . ?
C32 C33 C70 107.84(16) . . ?
C34 C33 C70 107.98(16) . . ?
C69 C33 C70 109.10(16) . . ?
C39 C34 C35 118.65(17) . . ?
C39 C34 C33 118.89(16) . . ?
C35 C34 C33 122.21(16) . . ?
C36 C35 C34 120.19(17) . . ?
C36 C35 H25 119.9 . . ?
C34 C35 H25 119.9 . . ?
C35 C36 C37 121.29(17) . . ?
C35 C36 H26 119.4 . . ?
C37 C36 H26 119.4 . . ?
C36 C37 C38 120.12(17) . . ?
C36 C37 C41 117.68(16) . . ?
C38 C37 C41 122.10(16) . . ?
O7 C38 C37 123.76(16) . . ?
O7 C38 C39 119.68(16) . . ?
C37 C38 C39 116.55(16) . . ?
O5 C39 C34 121.77(16) . . ?
O5 C39 C38 115.18(15) . . ?
C34 C39 C38 122.98(16) . . ?
C27 O5 C39 116.89(13) . . ?
C28 O6 Ni2 127.35(11) . . ?
N3 C40 C29 125.16(17) . . ?
N3 C40 H27 117.4 . . ?
C29 C40 H27 117.4 . . ?
C40 N3 C42 120.37(16) . . ?
C40 N3 Ni2 126.15(13) . . ?
C42 N3 Ni2 113.41(12) . . ?
C38 O7 Ni3 127.09(11) . . ?
N4 C41 C37 125.35(16) . . ?
N4 C41 H28 117.3 . . ?
C37 C41 H28 117.3 . . ?
C41 N4 C68 120.06(15) . . ?
C41 N4 Ni3 126.29(13) . . ?
C68 N4 Ni3 113.63(12) . . ?
C47 C42 C43 120.18(17) . . ?
C47 C42 N3 113.41(16) . . ?
C43 C42 N3 126.41(17) . . ?
C44 C43 C42 119.25(18) . . ?
C44 C43 H29 120.4 . . ?
C42 C43 H29 120.4 . . ?
C43 C44 C45 120.40(18) . . ?
C43 C44 H30 119.8 . . ?
C45 C44 H30 119.8 . . ?
C46 C45 C44 120.69(18) . . ?
C46 C45 H31 119.7 . . ?
C44 C45 H31 119.7 . . ?
C45 C46 C47 119.04(18) . . ?
C45 C46 H32 120.5 . . ?
C47 C46 H32 120.5 . . ?
C42 C47 C46 120.40(17) . . ?
C42 C47 N5 113.63(16) . . ?
C46 C47 N5 125.97(17) . . ?
C53 C48 O8 122.92(16) . . ?
C53 C48 C49 122.51(16) . . ?
O8 C48 C49 114.53(15) . . ?
O9 C49 C50 124.01(16) . . ?
O9 C49 C48 119.49(15) . . ?
C50 C49 C48 116.49(16) . . ?
C51 C50 C49 120.49(17) . . ?
C51 C50 C61 117.38(16) . . ?
C49 C50 C61 122.09(16) . . ?
C52 C51 C50 120.88(17) . . ?
C52 C51 H33 119.6 . . ?
C50 C51 H33 119.6 . . ?
C51 C52 C53 120.64(17) . . ?
C51 C52 H34 119.7 . . ?
C53 C52 H34 119.7 . . ?
C48 C53 C52 118.86(17) . . ?
C48 C53 C54 120.33(16) . . ?
C52 C53 C54 120.47(16) . . ?
C53 C54 C55 109.36(14) . . ?
C53 C54 C71 111.53(15) . . ?
C55 C54 C71 111.16(16) . . ?
C53 C54 C72 107.37(15) . . ?
C55 C54 C72 108.75(15) . . ?
C71 C54 C72 108.56(15) . . ?
C60 C55 C56 118.84(17) . . ?
C60 C55 C54 120.36(16) . . ?
C56 C55 C54 120.75(16) . . ?
C57 C56 C55 120.65(17) . . ?
C57 C56 H35 119.7 . . ?
C55 C56 H35 119.7 . . ?
C56 C57 C58 120.98(18) . . ?
C56 C57 H36 119.5 . . ?
C58 C57 H36 119.5 . . ?
C57 C58 C62 117.66(17) . . ?
C57 C58 C59 120.35(17) . . ?
C62 C58 C59 121.99(16) . . ?
O10 C59 C58 124.27(16) . . ?
O10 C59 C60 119.22(16) . . ?
C58 C59 C60 116.51(16) . . ?
C55 C60 O8 122.97(16) . . ?
C55 C60 C59 122.67(16) . . ?
O8 C60 C59 114.36(15) . . ?
C48 O8 C60 117.60(13) . . ?
C49 O9 Ni2 127.06(11) . . ?
N5 C61 C50 125.39(17) . . ?
N5 C61 H37 117.3 . . ?
C50 C61 H37 117.3 . . ?
C61 N5 C47 120.02(15) . . ?
C61 N5 Ni2 126.14(13) . . ?
C47 N5 Ni2 113.83(12) . . ?
C59 O10 Ni3 127.21(11) . . ?
N6 C62 C58 125.29(17) . . ?
N6 C62 H38 117.4 . . ?
C58 C62 H38 117.4 . . ?
C62 N6 C63 120.14(15) . . ?
C62 N6 Ni3 126.11(13) . . ?
C63 N6 Ni3 113.74(12) . . ?
C68 C63 C64 120.28(17) . . ?
C68 C63 N6 113.41(16) . . ?
C64 C63 N6 126.30(17) . . ?
C65 C64 C63 119.04(18) . . ?
C65 C64 H39 120.5 . . ?
C63 C64 H39 120.5 . . ?
C64 C65 C66 120.60(18) . . ?
C64 C65 H40 119.7 . . ?
C66 C65 H40 119.7 . . ?
C67 C66 C65 120.53(18) . . ?
C67 C66 H41 119.7 . . ?
C65 C66 H41 119.7 . . ?
C66 C67 C68 119.36(18) . . ?
C66 C67 H42 120.3 . . ?
C68 C67 H42 120.3 . . ?
C67 C68 C63 120.13(17) . . ?
C67 C68 N4 126.25(17) . . ?
C63 C68 N4 113.60(16) . . ?
C33 C69 H43 109.5 . . ?
C33 C69 H44 109.5 . . ?
H43 C69 H44 109.5 . . ?
C33 C69 H45 109.5 . . ?
H43 C69 H45 109.5 . . ?
H44 C69 H45 109.5 . . ?
C33 C70 H46 109.5 . . ?
C33 C70 H47 109.5 . . ?
H46 C70 H47 109.5 . . ?
C33 C70 H48 109.5 . . ?
H46 C70 H48 109.5 . . ?
H47 C70 H48 109.5 . . ?
C54 C71 H49 109.5 . . ?
C54 C71 H50 109.5 . . ?
H49 C71 H50 109.5 . . ?
C54 C71 H51 109.5 . . ?
H49 C71 H51 109.5 . . ?
H50 C71 H51 109.5 . . ?
C54 C72 H52 109.5 . . ?
C54 C72 H53 109.5 . . ?
H52 C72 H53 109.5 . . ?
C54 C72 H54 109.5 . . ?
H52 C72 H54 109.5 . . ?
H53 C72 H54 109.5 . . ?
H55 O11 H56 99(3) . . ?
C73 O12 H57 109.5 . . ?
O12 C73 H58 109.5 . . ?
O12 C73 H59 109.5 . . ?
H58 C73 H59 109.5 . . ?
O12 C73 H60 109.5 . . ?
H58 C73 H60 109.5 . . ?
H59 C73 H60 109.5 . . ?
O13 S1 C75 105.5(4) . . ?
O13 S1 C74 106.6(4) . . ?
C75 S1 C74 97.4(4) . . ?
S1 C74 H61 109.5 . . ?
S1 C74 H62 109.5 . . ?
H61 C74 H62 109.5 . . ?
S1 C74 H63 109.5 . . ?
H61 C74 H63 109.5 . . ?
H62 C74 H63 109.5 . . ?
S1 C75 H64 109.5 . . ?
S1 C75 H65 109.5 . . ?
H64 C75 H65 109.5 . . ?
S1 C75 H66 109.5 . . ?
H64 C75 H66 109.5 . . ?
H65 C75 H66 109.5 . . ?
O14 S2 C76 108.0(17) . . ?
O14 S2 C77 102.5(15) . . ?
C76 S2 C77 96.0(13) . . ?
S2 C76 H67 109.5 . . ?
S2 C76 H68 109.5 . . ?
H67 C76 H68 109.5 . . ?
S2 C76 H69 109.5 . . ?
H67 C76 H69 109.5 . . ?
H68 C76 H69 109.5 . . ?
S2 C77 H70 109.5 . . ?
S2 C77 H71 109.5 . . ?
H70 C77 H71 109.5 . . ?
S2 C77 H72 109.5 . . ?
H70 C77 H72 109.5 . . ?
H71 C77 H72 109.5 . . ?
O15 S3 C79 106.2(8) . . ?
O15 S3 C78 106.7(8) . . ?
C79 S3 C78 98.4(9) . . ?
S3 C78 H73 109.5 . . ?
S3 C78 H74 109.5 . . ?
H73 C78 H74 109.5 . . ?
S3 C78 H75 109.5 . . ?
H73 C78 H75 109.5 . . ?
H74 C78 H75 109.5 . . ?
S3 C79 H76 109.5 . . ?
S3 C79 H77 109.5 . . ?
H76 C79 H77 109.5 . . ?
S3 C79 H78 109.5 . . ?
H76 C79 H78 109.5 . . ?
H77 C79 H78 109.5 . . ?
O16 S4 C80 106.9(5) . . ?
O16 S4 C81 104.7(4) . . ?
C80 S4 C81 98.1(3) . . ?
S4 C80 H79 109.5 . . ?
S4 C80 H80 109.5 . . ?
H79 C80 H80 109.5 . . ?
S4 C80 H81 109.5 . . ?
H79 C80 H81 109.5 . . ?
H80 C80 H81 109.5 . . ?
S4 C81 H82 109.5 . . ?
S4 C81 H83 109.5 . . ?
H82 C81 H83 109.5 . . ?
S4 C81 H84 109.5 . . ?
H82 C81 H84 109.5 . . ?
H83 C81 H84 109.5 . . ?
O17 S5 C82 103.1(13) . . ?
O17 S5 C83 102.8(13) . . ?
C82 S5 C83 98.9(8) . . ?
S5 C82 H85 109.5 . . ?
S5 C82 H86 109.5 . . ?
H85 C82 H86 109.5 . . ?
S5 C82 H87 109.5 . . ?
H85 C82 H87 109.5 . . ?
H86 C82 H87 109.5 . . ?
S5 C83 H88 109.5 . . ?
S5 C83 H89 109.5 . . ?
H88 C83 H89 109.5 . . ?
S5 C83 H90 109.5 . . ?
H88 C83 H90 109.5 . . ?
H89 C83 H90 109.5 . . ?
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 O4 1.8465(14) 3_566 ?
Ni1 N1 1.8491(16) . ?
Ni1 O3 1.8513(15) . ?
Ni1 N2 1.8612(17) 3_566 ?
C1 O2 1.346(10) . ?
C1 C6 1.382(3) . ?
C1 C2 1.419(3) . ?
C1 O1 1.439(6) . ?
C2 O3 1.309(3) . ?
C2 C3 1.414(3) . ?
C3 C4 1.410(3) . ?
C3 C15 1.414(3) . ?
C4 C5 1.358(3) . ?
C4 H1 0.9500 . ?
C5 C6 1.401(3) . ?
C5 H2 0.9500 . ?
C6 C7 1.521(5) . ?
C6 C8 1.583(7) . ?
C7 C24 1.504(8) . ?
C7 C9 1.555(5) . ?
C7 C23 1.562(8) . ?
C8 C25 1.480(9) . ?
C8 C9 1.547(7) . ?
C8 C26 1.567(11) . ?
C9 C14 1.374(3) . ?
C9 C10 1.412(3) . ?
C10 C11 1.357(3) . ?
C10 H3 0.9500 . ?
C11 C12 1.413(3) . ?
C11 H4 0.9500 . ?
C12 C19 1.415(3) . ?
C12 C13 1.420(3) . ?
C13 O4 1.299(3) . ?
C13 C14 1.430(3) . ?
C14 O2 1.368(10) . ?
C14 O1 1.419(6) . ?
C15 N1 1.301(3) . ?
C15 H5 0.9500 . ?
N1 C16 1.422(3) . ?
C16 C20 1.386(3) 3_566 ?
C16 C17 1.398(3) . ?
C17 C18 1.382(3) . ?
C17 H6 0.9500 . ?
C18 C22 1.387(3) 3_566 ?
C18 H7 0.9500 . ?
O4 Ni1 1.8465(14) 3_566 ?
C19 N2 1.304(3) . ?
C19 H8 0.9500 . ?
N2 C20 1.422(3) . ?
N2 Ni1 1.8611(17) 3_566 ?
C20 C16 1.386(3) 3_566 ?
C20 C21 1.397(3) . ?
C21 C22 1.386(3) . ?
C21 H9 0.9500 . ?
C22 C18 1.387(3) 3_566 ?
C22 H10 0.9500 . ?
C23 H11 0.9800 . ?
C23 H12 0.9800 . ?
C23 H13 0.9800 . ?
C24 H14 0.9800 . ?
C24 H15 0.9800 . ?
C24 H16 0.9800 . ?
C25 H17 0.9800 . ?
C25 H18 0.9800 . ?
C25 H19 0.9800 . ?
C26 H20 0.9800 . ?
C26 H21 0.9800 . ?
C26 H22 0.9800 . ?
Ni2 N5 1.8521(15) . ?
Ni2 O9 1.8621(13) . ?
Ni2 O6 1.8635(12) . ?
Ni2 N3 1.8663(15) . ?
Ni3 O10 1.8550(12) . ?
Ni3 N6 1.8615(15) . ?
Ni3 N4 1.8632(15) . ?
Ni3 O7 1.8636(12) . ?
C27 C32 1.380(3) . ?
C27 O5 1.381(2) . ?
C27 C28 1.427(3) . ?
C28 O6 1.310(2) . ?
C28 C29 1.412(3) . ?
C29 C30 1.414(3) . ?
C29 C40 1.424(3) . ?
C30 C31 1.366(3) . ?
C30 H23 0.9500 . ?
C31 C32 1.410(3) . ?
C31 H24 0.9500 . ?
C32 C33 1.524(3) . ?
C33 C34 1.524(3) . ?
C33 C69 1.539(3) . ?
C33 C70 1.543(3) . ?
C34 C39 1.384(3) . ?
C34 C35 1.410(3) . ?
C35 C36 1.367(3) . ?
C35 H25 0.9500 . ?
C36 C37 1.413(3) . ?
C36 H26 0.9500 . ?
C37 C38 1.417(3) . ?
C37 C41 1.417(3) . ?
C38 O7 1.310(2) . ?
C38 C39 1.421(3) . ?
C39 O5 1.383(2) . ?
C40 N3 1.299(2) . ?
C40 H27 0.9500 . ?
N3 C42 1.424(2) . ?
C41 N4 1.302(2) . ?
C41 H28 0.9500 . ?
N4 C68 1.422(2) . ?
C42 C47 1.391(3) . ?
C42 C43 1.395(3) . ?
C43 C44 1.385(3) . ?
C43 H29 0.9500 . ?
C44 C45 1.395(3) . ?
C44 H30 0.9500 . ?
C45 C46 1.380(3) . ?
C45 H31 0.9500 . ?
C46 C47 1.398(3) . ?
C46 H32 0.9500 . ?
C47 N5 1.422(2) . ?
C48 C53 1.379(3) . ?
C48 O8 1.380(2) . ?
C48 C49 1.430(3) . ?
C49 O9 1.306(2) . ?
C49 C50 1.415(3) . ?
C50 C51 1.415(3) . ?
C50 C61 1.417(3) . ?
C51 C52 1.359(3) . ?
C51 H33 0.9500 . ?
C52 C53 1.413(3) . ?
C52 H34 0.9500 . ?
C53 C54 1.524(2) . ?
C54 C55 1.525(2) . ?
C54 C71 1.536(3) . ?
C54 C72 1.542(3) . ?
C55 C60 1.380(3) . ?
C55 C56 1.412(3) . ?
C56 C57 1.361(3) . ?
C56 H35 0.9500 . ?
C57 C58 1.415(3) . ?
C57 H36 0.9500 . ?
C58 C62 1.417(3) . ?
C58 C59 1.418(3) . ?
C59 O10 1.305(2) . ?
C59 C60 1.428(3) . ?
C60 O8 1.383(2) . ?
C61 N5 1.305(2) . ?
C61 H37 0.9500 . ?
C62 N6 1.305(2) . ?
C62 H38 0.9500 . ?
N6 C63 1.423(2) . ?
C63 C68 1.393(3) . ?
C63 C64 1.397(3) . ?
C64 C65 1.381(3) . ?
C64 H39 0.9500 . ?
C65 C66 1.394(3) . ?
C65 H40 0.9500 . ?
C66 C67 1.379(3) . ?
C66 H41 0.9500 . ?
C67 C68 1.393(3) . ?
C67 H42 0.9500 . ?
C69 H43 0.9800 . ?
C69 H44 0.9800 . ?
C69 H45 0.9800 . ?
C70 H46 0.9800 . ?
C70 H47 0.9800 . ?
C70 H48 0.9800 . ?
C71 H49 0.9800 . ?
C71 H50 0.9800 . ?
C71 H51 0.9800 . ?
C72 H52 0.9800 . ?
C72 H53 0.9800 . ?
C72 H54 0.9800 . ?
O11 H55 0.821(17) . ?
O11 H56 0.824(17) . ?
O12 C73 1.375(4) . ?
O12 H57 0.8400 . ?
C73 H58 0.9800 . ?
C73 H59 0.9800 . ?
C73 H60 0.9800 . ?
S1 O13 1.516(7) . ?
S1 C75 1.771(8) . ?
S1 C74 1.784(5) . ?
C74 H61 0.9800 . ?
C74 H62 0.9800 . ?
C74 H63 0.9800 . ?
C75 H64 0.9800 . ?
C75 H65 0.9800 . ?
C75 H66 0.9800 . ?
S2 O14 1.518(16) . ?
S2 C76 1.775(16) . ?
S2 C77 1.799(13) . ?
C76 H67 0.9800 . ?
C76 H68 0.9800 . ?
C76 H69 0.9800 . ?
C77 H70 0.9800 . ?
C77 H71 0.9800 . ?
C77 H72 0.9800 . ?
S3 O15 1.523(12) . ?
S3 C79 1.778(13) . ?
S3 C78 1.780(13) . ?
C78 H73 0.9800 . ?
C78 H74 0.9800 . ?
C78 H75 0.9800 . ?
C79 H76 0.9800 . ?
C79 H77 0.9800 . ?
C79 H78 0.9800 . ?
S4 O16 1.521(7) . ?
S4 C80 1.780(5) . ?
S4 C81 1.785(3) . ?
C80 H79 0.9800 . ?
C80 H80 0.9800 . ?
C80 H81 0.9800 . ?
C81 H82 0.9800 . ?
C81 H83 0.9800 . ?
C81 H84 0.9800 . ?
S5 O17 1.525(15) . ?
S5 C82 1.792(12) . ?
S5 C83 1.792(9) . ?
C82 H85 0.9800 . ?
C82 H86 0.9800 . ?
C82 H87 0.9800 . ?
C83 H88 0.9800 . ?
C83 H89 0.9800 . ?
C83 H90 0.9800 . ?
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
O2 C1 C2 O3 16.1(5) . . . . ?
C6 C1 C2 O3 -176.3(2) . . . . ?
O1 C1 C2 O3 -6.2(4) . . . . ?
O2 C1 C2 C3 -164.3(4) . . . . ?
C6 C1 C2 C3 3.3(3) . . . . ?
O1 C1 C2 C3 173.4(3) . . . . ?
O3 C2 C3 C4 -179.85(19) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
O3 C2 C3 C15 6.7(3) . . . . ?
C1 C2 C3 C15 -172.85(19) . . . . ?
C15 C3 C4 C5 170.41(19) . . . . ?
C2 C3 C4 C5 -3.3(3) . . . . ?
C3 C4 C5 C6 2.2(3) . . . . ?
O2 C1 C6 C5 162.8(4) . . . . ?
C2 C1 C6 C5 -4.4(4) . . . . ?
O1 C1 C6 C5 -173.6(3) . . . . ?
C2 C1 C6 C7 -176.3(4) . . . . ?
O1 C1 C6 C7 14.5(6) . . . . ?
O2 C1 C6 C8 -37.5(6) . . . . ?
C2 C1 C6 C8 155.2(4) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C4 C5 C6 C7 174.1(3) . . . . ?
C4 C5 C6 C8 -156.5(4) . . . . ?
C1 C6 C7 C24 123.8(4) . . . . ?
C5 C6 C7 C24 -48.3(5) . . . . ?
C1 C6 C7 C9 -3.9(6) . . . . ?
C5 C6 C7 C9 -176.0(3) . . . . ?
C1 C6 C7 C23 -114.9(4) . . . . ?
C5 C6 C7 C23 73.0(5) . . . . ?
C1 C6 C8 C25 163.7(5) . . . . ?
C5 C6 C8 C25 -37.3(8) . . . . ?
C1 C6 C8 C9 46.9(6) . . . . ?
C5 C6 C8 C9 -154.1(3) . . . . ?
C1 C6 C8 C26 -76.9(5) . . . . ?
C5 C6 C8 C26 82.0(6) . . . . ?
C25 C8 C9 C14 -161.6(5) . . . . ?
C26 C8 C9 C14 79.2(5) . . . . ?
C6 C8 C9 C14 -44.8(6) . . . . ?
C25 C8 C9 C10 37.6(8) . . . . ?
C26 C8 C9 C10 -81.6(6) . . . . ?
C6 C8 C9 C10 154.4(3) . . . . ?
C24 C7 C9 C14 -121.5(5) . . . . ?
C6 C7 C9 C14 6.5(6) . . . . ?
C23 C7 C9 C14 117.4(4) . . . . ?
C24 C7 C9 C10 47.6(6) . . . . ?
C6 C7 C9 C10 175.7(3) . . . . ?
C23 C7 C9 C10 -73.4(5) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C8 C9 C10 C11 161.1(4) . . . . ?
C7 C9 C10 C11 -168.7(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 C19 179.36(19) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 O4 -178.6(2) . . . . ?
C19 C12 C13 O4 1.3(3) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C19 C12 C13 C14 -178.6(2) . . . . ?
C10 C9 C14 O2 -165.4(4) . . . . ?
C8 C9 C14 O2 33.3(7) . . . . ?
C10 C9 C14 O1 170.6(3) . . . . ?
C7 C9 C14 O1 -20.4(6) . . . . ?
C10 C9 C14 C13 0.0(4) . . . . ?
C8 C9 C14 C13 -161.4(4) . . . . ?
C7 C9 C14 C13 169.0(4) . . . . ?
O4 C13 C14 O2 -15.0(5) . . . . ?
C12 C13 C14 O2 164.9(4) . . . . ?
O4 C13 C14 C9 178.9(2) . . . . ?
C12 C13 C14 C9 -1.2(4) . . . . ?
O4 C13 C14 O1 7.4(4) . . . . ?
C12 C13 C14 O1 -172.7(3) . . . . ?
C9 C14 O1 C1 27.9(6) . . . . ?
C13 C14 O1 C1 -160.7(3) . . . . ?
C6 C1 O1 C14 -24.8(6) . . . . ?
C2 C1 O1 C14 165.2(3) . . . . ?
C6 C1 O2 C14 20.8(8) . . . . ?
C2 C1 O2 C14 -171.3(4) . . . . ?
C9 C14 O2 C1 -18.1(8) . . . . ?
C13 C14 O2 C1 175.5(5) . . . . ?
C3 C2 O3 Ni1 -5.0(3) . . . . ?
C1 C2 O3 Ni1 174.55(16) . . . . ?
O4 Ni1 O3 C2 174.10(18) 3_566 . . . ?
N1 Ni1 O3 C2 -2.47(18) . . . . ?
C4 C3 C15 N1 -171.68(19) . . . . ?
C2 C3 C15 N1 1.9(3) . . . . ?
C3 C15 N1 C16 169.30(18) . . . . ?
C3 C15 N1 Ni1 -11.5(3) . . . . ?
O3 Ni1 N1 C15 10.44(17) . . . . ?
N2 Ni1 N1 C15 -173.28(17) 3_566 . . . ?
O3 Ni1 N1 C16 -170.29(13) . . . . ?
N2 Ni1 N1 C16 5.99(13) 3_566 . . . ?
C15 N1 C16 C20 175.31(17) . . . 3_566 ?
Ni1 N1 C16 C20 -4.0(2) . . . 3_566 ?
C15 N1 C16 C17 -8.9(3) . . . . ?
Ni1 N1 C16 C17 171.77(16) . . . . ?
C20 C16 C17 C18 -0.3(3) 3_566 . . . ?
N1 C16 C17 C18 -175.85(18) . . . . ?
C16 C17 C18 C22 0.6(3) . . . 3_566 ?
C12 C13 O4 Ni1 2.5(3) . . . 3_566 ?
C14 C13 O4 Ni1 -177.63(17) . . . 3_566 ?
C11 C12 C19 N2 178.07(19) . . . . ?
C13 C12 C19 N2 -1.8(3) . . . . ?
C12 C19 N2 C20 178.97(18) . . . . ?
C12 C19 N2 Ni1 -1.5(3) . . . 3_566 ?
C19 N2 C20 C16 173.40(17) . . . 3_566 ?
Ni1 N2 C20 C16 -6.2(2) 3_566 . . 3_566 ?
C19 N2 C20 C21 -9.2(3) . . . . ?
Ni1 N2 C20 C21 171.19(17) 3_566 . . . ?
C16 C20 C21 C22 0.1(3) 3_566 . . . ?
N2 C20 C21 C22 -177.17(19) . . . . ?
C20 C21 C22 C18 -0.3(3) . . . 3_566 ?
C32 C27 C28 O6 178.63(16) . . . . ?
O5 C27 C28 O6 -0.3(2) . . . . ?
C32 C27 C28 C29 -1.1(3) . . . . ?
O5 C27 C28 C29 -179.98(15) . . . . ?
O6 C28 C29 C30 179.97(17) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
O6 C28 C29 C40 -2.1(3) . . . . ?
C27 C28 C29 C40 177.61(17) . . . . ?
C28 C29 C30 C31 1.3(3) . . . . ?
C40 C29 C30 C31 -176.79(19) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
O5 C27 C32 C31 -179.62(16) . . . . ?
C28 C27 C32 C31 1.5(3) . . . . ?
O5 C27 C32 C33 4.5(3) . . . . ?
C28 C27 C32 C33 -174.32(16) . . . . ?
C30 C31 C32 C27 -0.6(3) . . . . ?
C30 C31 C32 C33 175.14(19) . . . . ?
C27 C32 C33 C34 -31.1(2) . . . . ?
C31 C32 C33 C34 153.16(18) . . . . ?
C27 C32 C33 C69 -154.61(17) . . . . ?
C31 C32 C33 C69 29.7(3) . . . . ?
C27 C32 C33 C70 85.5(2) . . . . ?
C31 C32 C33 C70 -90.2(2) . . . . ?
C32 C33 C34 C39 32.7(2) . . . . ?
C69 C33 C34 C39 156.17(17) . . . . ?
C70 C33 C34 C39 -83.9(2) . . . . ?
C32 C33 C34 C35 -153.22(18) . . . . ?
C69 C33 C34 C35 -29.7(3) . . . . ?
C70 C33 C34 C35 90.2(2) . . . . ?
C39 C34 C35 C36 3.4(3) . . . . ?
C33 C34 C35 C36 -170.74(18) . . . . ?
C34 C35 C36 C37 0.8(3) . . . . ?
C35 C36 C37 C38 -3.3(3) . . . . ?
C35 C36 C37 C41 173.28(18) . . . . ?
C36 C37 C38 O7 -179.31(17) . . . . ?
C41 C37 C38 O7 4.3(3) . . . . ?
C36 C37 C38 C39 1.6(3) . . . . ?
C41 C37 C38 C39 -174.82(17) . . . . ?
C35 C34 C39 O5 177.91(16) . . . . ?
C33 C34 C39 O5 -7.8(3) . . . . ?
C35 C34 C39 C38 -5.1(3) . . . . ?
C33 C34 C39 C38 169.15(17) . . . . ?
O7 C38 C39 O5 0.6(2) . . . . ?
C37 C38 C39 O5 179.76(15) . . . . ?
O7 C38 C39 C34 -176.49(16) . . . . ?
C37 C38 C39 C34 2.6(3) . . . . ?
C32 C27 O5 C39 24.0(2) . . . . ?
C28 C27 O5 C39 -157.05(15) . . . . ?
C34 C39 O5 C27 -22.3(2) . . . . ?
C38 C39 O5 C27 160.57(15) . . . . ?
C29 C28 O6 Ni2 4.8(2) . . . . ?
C27 C28 O6 Ni2 -174.82(12) . . . . ?
O9 Ni2 O6 C28 175.85(14) . . . . ?
N3 Ni2 O6 C28 -2.80(15) . . . . ?
C28 C29 C40 N3 -2.9(3) . . . . ?
C30 C29 C40 N3 175.12(19) . . . . ?
C29 C40 N3 C42 -178.62(17) . . . . ?
C29 C40 N3 Ni2 4.6(3) . . . . ?
N5 Ni2 N3 C40 176.68(16) . . . . ?
O6 Ni2 N3 C40 -1.83(16) . . . . ?
N5 Ni2 N3 C42 -0.29(12) . . . . ?
O6 Ni2 N3 C42 -178.80(12) . . . . ?
C37 C38 O7 Ni3 -10.4(2) . . . . ?
C39 C38 O7 Ni3 168.67(12) . . . . ?
O10 Ni3 O7 C38 -173.22(14) . . . . ?
N4 Ni3 O7 C38 7.93(14) . . . . ?
C36 C37 C41 N4 -173.31(18) . . . . ?
C38 C37 C41 N4 3.2(3) . . . . ?
C37 C41 N4 C68 174.23(17) . . . . ?
C37 C41 N4 Ni3 -3.9(3) . . . . ?
N6 Ni3 N4 C41 177.64(16) . . . . ?
O7 Ni3 N4 C41 -0.93(16) . . . . ?
N6 Ni3 N4 C68 -0.57(12) . . . . ?
O7 Ni3 N4 C68 -179.14(12) . . . . ?
C40 N3 C42 C47 -175.39(17) . . . . ?
Ni2 N3 C42 C47 1.78(19) . . . . ?
C40 N3 C42 C43 4.6(3) . . . . ?
Ni2 N3 C42 C43 -178.24(15) . . . . ?
C47 C42 C43 C44 0.5(3) . . . . ?
N3 C42 C43 C44 -179.53(18) . . . . ?
C42 C43 C44 C45 0.9(3) . . . . ?
C43 C44 C45 C46 -0.5(3) . . . . ?
C44 C45 C46 C47 -1.2(3) . . . . ?
C43 C42 C47 C46 -2.2(3) . . . . ?
N3 C42 C47 C46 177.82(16) . . . . ?
C43 C42 C47 N5 177.26(16) . . . . ?
N3 C42 C47 N5 -2.8(2) . . . . ?
C45 C46 C47 C42 2.5(3) . . . . ?
C45 C46 C47 N5 -176.84(18) . . . . ?
C53 C48 C49 O9 -176.63(16) . . . . ?
O8 C48 C49 O9 1.2(2) . . . . ?
C53 C48 C49 C50 2.2(3) . . . . ?
O8 C48 C49 C50 -179.89(15) . . . . ?
O9 C49 C50 C51 179.67(17) . . . . ?
C48 C49 C50 C51 0.9(3) . . . . ?
O9 C49 C50 C61 2.0(3) . . . . ?
C48 C49 C50 C61 -176.86(17) . . . . ?
C49 C50 C51 C52 -2.3(3) . . . . ?
C61 C50 C51 C52 175.53(18) . . . . ?
C50 C51 C52 C53 0.7(3) . . . . ?
O8 C48 C53 C52 178.45(16) . . . . ?
C49 C48 C53 C52 -3.9(3) . . . . ?
O8 C48 C53 C54 -8.2(3) . . . . ?
C49 C48 C53 C54 169.52(16) . . . . ?
C51 C52 C53 C48 2.4(3) . . . . ?
C51 C52 C53 C54 -171.01(18) . . . . ?
C48 C53 C54 C55 24.7(2) . . . . ?
C52 C53 C54 C55 -162.07(17) . . . . ?
C48 C53 C54 C71 148.03(17) . . . . ?
C52 C53 C54 C71 -38.7(2) . . . . ?
C48 C53 C54 C72 -93.17(19) . . . . ?
C52 C53 C54 C72 80.1(2) . . . . ?
C53 C54 C55 C60 -22.4(2) . . . . ?
C71 C54 C55 C60 -145.96(18) . . . . ?
C72 C54 C55 C60 94.6(2) . . . . ?
C53 C54 C55 C56 160.15(18) . . . . ?
C71 C54 C55 C56 36.6(2) . . . . ?
C72 C54 C55 C56 -82.9(2) . . . . ?
C60 C55 C56 C57 0.5(3) . . . . ?
C54 C55 C56 C57 178.06(19) . . . . ?
C55 C56 C57 C58 -0.6(3) . . . . ?
C56 C57 C58 C62 179.1(2) . . . . ?
C56 C57 C58 C59 -0.2(3) . . . . ?
C57 C58 C59 O10 -179.26(18) . . . . ?
C62 C58 C59 O10 1.4(3) . . . . ?
C57 C58 C59 C60 1.1(3) . . . . ?
C62 C58 C59 C60 -178.22(17) . . . . ?
C56 C55 C60 O8 -179.02(17) . . . . ?
C54 C55 C60 O8 3.5(3) . . . . ?
C56 C55 C60 C59 0.4(3) . . . . ?
C54 C55 C60 C59 -177.14(16) . . . . ?
O10 C59 C60 C55 179.14(17) . . . . ?
C58 C59 C60 C55 -1.2(3) . . . . ?
O10 C59 C60 O8 -1.4(2) . . . . ?
C58 C59 C60 O8 178.28(15) . . . . ?
C53 C48 O8 C60 -13.4(2) . . . . ?
C49 C48 O8 C60 168.70(15) . . . . ?
C55 C60 O8 C48 15.9(2) . . . . ?
C59 C60 O8 C48 -163.58(15) . . . . ?
C50 C49 O9 Ni2 -4.6(2) . . . . ?
C48 C49 O9 Ni2 174.15(12) . . . . ?
N5 Ni2 O9 C49 3.14(15) . . . . ?
O6 Ni2 O9 C49 -178.37(15) . . . . ?
C51 C50 C61 N5 -175.75(18) . . . . ?
C49 C50 C61 N5 2.0(3) . . . . ?
C50 C61 N5 C47 177.55(17) . . . . ?
C50 C61 N5 Ni2 -2.9(3) . . . . ?
C42 C47 N5 C61 -177.90(17) . . . . ?
C46 C47 N5 C61 1.5(3) . . . . ?
C42 C47 N5 Ni2 2.54(19) . . . . ?
C46 C47 N5 Ni2 -178.07(15) . . . . ?
O9 Ni2 N5 C61 0.57(16) . . . . ?
N3 Ni2 N5 C61 179.24(16) . . . . ?
O9 Ni2 N5 C47 -179.90(12) . . . . ?
N3 Ni2 N5 C47 -1.23(12) . . . . ?
C58 C59 O10 Ni3 -1.5(3) . . . . ?
C60 C59 O10 Ni3 178.16(12) . . . . ?
N6 Ni3 O10 C59 0.89(15) . . . . ?
O7 Ni3 O10 C59 179.46(15) . . . . ?
C57 C58 C62 N6 179.70(19) . . . . ?
C59 C58 C62 N6 -1.0(3) . . . . ?
C58 C62 N6 C63 -179.81(17) . . . . ?
C58 C62 N6 Ni3 0.6(3) . . . . ?
O10 Ni3 N6 C62 -0.45(16) . . . . ?
N4 Ni3 N6 C62 178.42(16) . . . . ?
O10 Ni3 N6 C63 179.94(12) . . . . ?
N4 Ni3 N6 C63 -1.20(12) . . . . ?
C62 N6 C63 C68 -176.88(16) . . . . ?
Ni3 N6 C63 C68 2.76(19) . . . . ?
C62 N6 C63 C64 3.7(3) . . . . ?
Ni3 N6 C63 C64 -176.61(15) . . . . ?
C68 C63 C64 C65 1.0(3) . . . . ?
N6 C63 C64 C65 -179.64(18) . . . . ?
C63 C64 C65 C66 1.0(3) . . . . ?
C64 C65 C66 C67 -1.6(3) . . . . ?
C65 C66 C67 C68 0.0(3) . . . . ?
C66 C67 C68 C63 2.0(3) . . . . ?
C66 C67 C68 N4 -176.58(17) . . . . ?
C64 C63 C68 C67 -2.5(3) . . . . ?
N6 C63 C68 C67 178.04(16) . . . . ?
C64 C63 C68 N4 176.21(16) . . . . ?
N6 C63 C68 N4 -3.2(2) . . . . ?
C41 N4 C68 C67 2.6(3) . . . . ?
Ni3 N4 C68 C67 -179.08(15) . . . . ?
C41 N4 C68 C63 -176.07(16) . . . . ?
Ni3 N4 C68 C63 2.27(19) . . . . ?
