#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:54:08 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/07/7040747.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_7040747
loop_
_publ_author_name
'Efthymiou, Constantinos G.'
'Cunha-Silva, Luís'
'Perlepes, Spyros P.'
'Brechin, Euan K.'
'Inglis, Ross'
'Evangelisti, Marco'
'Papatriantafyllopoulou, Constantina'
_publ_section_title
;
 In search of molecules displaying ferromagnetic exchange: multiple-decker
 Ni12 and Ni16 complexes from the use of pyridine-2-amidoxime.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17409
_journal_page_last               17419
_journal_paper_doi               10.1039/c6dt03511f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C100 H104 N48 Ni16 O20, 4(O4 S), 10(H2 O), 26(C H4 O)'
_chemical_formula_sum            'C126 H228 N48 Ni16 O72 S4'
_chemical_formula_weight         4635.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             '06 September 2016'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_audit_update_record
;
2016-09-09 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                106.175(3)
_cell_angle_beta                 113.293(2)
_cell_angle_gamma                99.202(4)
_cell_formula_units_Z            1
_cell_length_a                   16.6742(9)
_cell_length_b                   17.3665(17)
_cell_length_c                   19.7073(10)
_cell_measurement_reflns_used    9655
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.32
_cell_measurement_theta_min      2.60
_cell_volume                     4792.3(6)
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            321514
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.527
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1440
_refine_ls_number_reflns         21715
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0423P)²+18.9643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16524
_reflns_number_total             21715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03511f2.cif
_cod_data_source_block           SP1208
_cod_depositor_comments
'Adding full bibliography for 7040746--7040747.cif.'
_cod_database_code               7040747
_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   0.600
_shelx_estimated_absorpt_t_max   0.812
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 0.23079(3) 0.44231(3) 0.17781(3) 0.01869(11) Uani 1 1 d . . . . .
Ni2 Ni 0.40491(3) 0.43930(3) 0.32285(3) 0.01490(10) Uani 1 1 d . . . . .
Ni3 Ni 0.57849(3) 0.43753(3) 0.46691(3) 0.01433(10) Uani 1 1 d . . . . .
Ni4 Ni 0.75366(3) 0.44057(3) 0.61198(3) 0.01626(10) Uani 1 1 d . . . . .
Ni5 Ni 0.44687(3) 0.63371(3) 0.32875(3) 0.01566(10) Uani 1 1 d . . . . .
Ni6 Ni 0.24356(3) 0.63369(3) 0.17520(3) 0.01948(11) Uani 1 1 d . . . . .
Ni7 Ni 0.81177(3) 0.63347(3) 0.62643(3) 0.01687(10) Uani 1 1 d . . . . .
Ni8 Ni 0.63062(3) 0.62983(3) 0.47538(3) 0.01496(10) Uani 1 1 d . . . . .
O1 O 0.37623(17) 0.46243(15) 0.22100(14) 0.0182(5) Uani 1 1 d . . . . .
O2 O 0.54721(16) 0.45918(15) 0.36435(14) 0.0164(5) Uani 1 1 d . . . . .
O3 O 0.72512(16) 0.46488(15) 0.51050(14) 0.0167(5) Uani 1 1 d . . . . .
O4 O 0.89659(19) 0.48759(19) 0.65770(19) 0.0294(6) Uani 1 1 d D . . . .
H4A H 0.927(3) 0.486(3) 0.705(2) 0.044 Uiso 1 1 d D U . . .
O5 O 0.59106(17) 0.43982(15) 0.63155(14) 0.0160(5) Uani 1 1 d . . . . .
O6 O 0.76257(18) 0.43707(16) 0.77264(15) 0.0203(5) Uani 1 1 d . . . . .
O7 O 0.41892(17) 0.44156(14) 0.48901(14) 0.0155(5) Uani 1 1 d . . . . .
O8 O 0.24400(17) 0.43831(15) 0.34209(14) 0.0184(5) Uani 1 1 d . . . . .
O9 O 0.21961(19) 0.46458(17) 0.08159(16) 0.0244(6) Uani 1 1 d . . . . .
O10 O 0.0831(2) 0.40873(19) 0.13209(17) 0.0291(6) Uani 1 1 d D . . . .
H10A H 0.062(4) 0.445(3) 0.149(3) 0.044 Uiso 1 1 d D U . . .
N1 N 0.6011(2) 0.40063(18) 0.56278(17) 0.0160(6) Uani 1 1 d . . . . .
N2 N 0.5370(2) 0.2836(2) 0.57969(18) 0.0186(6) Uani 1 1 d D . . . .
H2A H 0.505(3) 0.230(2) 0.553(3) 0.028 Uiso 1 1 d D U . . .
N3 N 0.57721(19) 0.31469(18) 0.42058(17) 0.0153(6) Uani 1 1 d . . . . .
N4 N 0.7680(2) 0.40095(19) 0.70219(17) 0.0180(6) Uani 1 1 d . . . . .
N5 N 0.7560(2) 0.2877(2) 0.7396(2) 0.0230(7) Uani 1 1 d D . . . .
H5A H 0.744(3) 0.237(2) 0.723(3) 0.035 Uiso 1 1 d D U . . .
N6 N 0.7676(2) 0.32250(19) 0.56922(18) 0.0180(6) Uani 1 1 d . . . . .
N7 N 0.7788(2) 0.54533(18) 0.53287(17) 0.0168(6) Uani 1 1 d . . . . .
N8 N 0.8741(2) 0.69441(19) 0.58660(18) 0.0205(6) Uani 1 1 d . . . . .
N9 N 0.8008(2) 0.4988(2) 0.4202(2) 0.0240(7) Uani 1 1 d D . . . .
H9A H 0.821(3) 0.509(3) 0.387(3) 0.036 Uiso 1 1 d D U . . .
H9B H 0.766(3) 0.451(2) 0.408(3) 0.036 Uiso 1 1 d D U . . .
N10 N 0.59794(19) 0.53979(18) 0.38311(17) 0.0157(6) Uani 1 1 d . . . . .
N11 N 0.6019(2) 0.4923(2) 0.26176(19) 0.0209(6) Uani 1 1 d D . . . .
H11A H 0.630(3) 0.501(3) 0.234(3) 0.031 Uiso 1 1 d D U . . .
H11B H 0.576(3) 0.440(2) 0.254(3) 0.031 Uiso 1 1 d D U . . .
N12 N 0.6841(2) 0.68947(19) 0.42829(18) 0.0184(6) Uani 1 1 d . . . . .
N13 N 0.4253(2) 0.40105(18) 0.41877(17) 0.0151(6) Uani 1 1 d . . . . .
N14 N 0.3474(2) 0.28710(19) 0.43046(17) 0.0167(6) Uani 1 1 d D . . . .
H14A H 0.310(3) 0.235(2) 0.403(3) 0.025 Uiso 1 1 d D U . . .
N15 N 0.3922(2) 0.31526(19) 0.27279(17) 0.0169(6) Uani 1 1 d . . . . .
N16 N 0.2427(2) 0.39890(19) 0.26796(18) 0.0196(6) Uani 1 1 d . . . . .
N17 N 0.1627(2) 0.2856(2) 0.27788(19) 0.0207(6) Uani 1 1 d D . . . .
H17A H 0.147(3) 0.234(2) 0.261(3) 0.031 Uiso 1 1 d D U . . .
N18 N 0.2067(2) 0.3170(2) 0.12060(18) 0.0214(6) Uani 1 1 d . . . . .
N19 N 0.4189(2) 0.54465(18) 0.23725(17) 0.0169(6) Uani 1 1 d . . . . .
N20 N 0.4195(2) 0.5037(2) 0.11339(19) 0.0250(7) Uani 1 1 d D . . . .
H20A H 0.420(3) 0.522(3) 0.077(3) 0.037 Uiso 1 1 d D U . . .
H20B H 0.386(3) 0.458(3) 0.105(3) 0.037 Uiso 1 1 d D U . . .
N21 N 0.4871(2) 0.6986(2) 0.27906(19) 0.0212(6) Uani 1 1 d . . . . .
N22 N 0.2331(2) 0.5456(2) 0.08934(18) 0.0210(6) Uani 1 1 d . . . . .
N23 N 0.2327(3) 0.5073(2) -0.0342(2) 0.0347(9) Uani 1 1 d D . . . .
H23A H 0.223(4) 0.519(3) -0.075(3) 0.052 Uiso 1 1 d D U . . .
H23B H 0.217(4) 0.458(3) -0.036(3) 0.052 Uiso 1 1 d D U . . .
N24 N 0.2561(2) 0.6986(2) 0.1156(2) 0.0260(7) Uani 1 1 d . . . . .
C1 C 0.9509(4) 0.4758(4) 0.6207(4) 0.0563(15) Uani 1 1 d . . . . .
H1A H 0.9656 0.4232 0.6200 0.084 Uiso 1 1 calc R U . . .
H1B H 1.0077 0.5230 0.6500 0.084 Uiso 1 1 calc R U . . .
H1C H 0.9181 0.4726 0.5659 0.084 Uiso 1 1 calc R U . . .
C2 C 0.5656(2) 0.3170(2) 0.5380(2) 0.0154(7) Uani 1 1 d . . . . .
C3 C 0.5663(2) 0.2691(2) 0.4630(2) 0.0176(7) Uani 1 1 d . . . . .
C4 C 0.5859(2) 0.2786(2) 0.3553(2) 0.0190(7) Uani 1 1 d . . . . .
H4 H 0.5948 0.3114 0.3261 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5821(3) 0.1938(2) 0.3290(2) 0.0247(8) Uani 1 1 d . . . . .
H5 H 0.5891 0.1694 0.2829 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5681(3) 0.1463(2) 0.3714(2) 0.0255(8) Uani 1 1 d . . . . .
H6 H 0.5641 0.0884 0.3541 0.031 Uiso 1 1 calc R U . . .
C7 C 0.5598(3) 0.1838(2) 0.4397(2) 0.0216(8) Uani 1 1 d . . . . .
H7 H 0.5500 0.1522 0.4696 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7627(2) 0.3213(2) 0.6885(2) 0.0190(7) Uani 1 1 d . . . . .
C9 C 0.7715(2) 0.2786(2) 0.6162(2) 0.0205(7) Uani 1 1 d . . . . .
C10 C 0.7811(3) 0.2908(2) 0.5055(2) 0.0223(8) Uani 1 1 d . . . . .
H10 H 0.7796 0.3223 0.4728 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7971(3) 0.2133(3) 0.4859(2) 0.0277(9) Uani 1 1 d . . . . .
H11 H 0.8064 0.1924 0.4405 0.033 Uiso 1 1 calc R U . . .
C12 C 0.7991(3) 0.1679(3) 0.5328(3) 0.0293(9) Uani 1 1 d . . . . .
H12 H 0.8094 0.1146 0.5201 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7861(3) 0.2003(3) 0.5995(2) 0.0266(8) Uani 1 1 d . . . . .
H13 H 0.7871 0.1697 0.6328 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8696(2) 0.6462(2) 0.5165(2) 0.0194(7) Uani 1 1 d . . . . .
C15 C 0.8132(2) 0.5578(2) 0.4863(2) 0.0188(7) Uani 1 1 d . . . . .
C16 C 0.9135(3) 0.6784(3) 0.4794(2) 0.0254(8) Uani 1 1 d . . . . .
H16 H 0.9094 0.6435 0.4307 0.030 Uiso 1 1 calc R U . . .
C17 C 0.9642(3) 0.7635(3) 0.5154(3) 0.0305(9) Uani 1 1 d . . . . .
H17 H 0.9955 0.7876 0.4915 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9684(3) 0.8126(3) 0.5863(3) 0.0325(9) Uani 1 1 d . . . . .
H18 H 1.0022 0.8708 0.6113 0.039 Uiso 1 1 calc R U . . .
C19 C 0.9233(3) 0.7765(3) 0.6200(3) 0.0272(8) Uani 1 1 d . . . . .
H19 H 0.9269 0.8106 0.6687 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6232(2) 0.5514(2) 0.3309(2) 0.0178(7) Uani 1 1 d . . . . .
C21 C 0.6747(2) 0.6400(2) 0.3566(2) 0.0192(7) Uani 1 1 d . . . . .
C22 C 0.7306(3) 0.7717(2) 0.4583(2) 0.0238(8) Uani 1 1 d . . . . .
H22 H 0.7385 0.8065 0.5087 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7673(3) 0.8075(3) 0.4182(3) 0.0278(9) Uani 1 1 d . . . . .
H23 H 0.7998 0.8659 0.4408 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7563(3) 0.7571(3) 0.3447(3) 0.0306(9) Uani 1 1 d . . . . .
H24 H 0.7807 0.7807 0.3162 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7096(3) 0.6723(3) 0.3136(2) 0.0254(8) Uani 1 1 d . . . . .
H25 H 0.7014 0.6366 0.2635 0.030 Uiso 1 1 calc R U . . .
C26 C 0.3809(2) 0.3187(2) 0.3902(2) 0.0169(7) Uani 1 1 d . . . . .
C27 C 0.3749(2) 0.2683(2) 0.3131(2) 0.0181(7) Uani 1 1 d . . . . .
C28 C 0.3946(3) 0.2777(2) 0.2048(2) 0.0212(7) Uani 1 1 d . . . . .
H28 H 0.4075 0.3108 0.1772 0.025 Uiso 1 1 calc R U . . .
C29 C 0.3787(3) 0.1911(3) 0.1736(2) 0.0263(8) Uani 1 1 d . . . . .
H29 H 0.3814 0.1655 0.1255 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3589(3) 0.1433(2) 0.2133(2) 0.0260(8) Uani 1 1 d . . . . .
H30 H 0.3460 0.0840 0.1920 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3577(2) 0.1820(2) 0.2847(2) 0.0202(7) Uani 1 1 d . . . . .
H31 H 0.3454 0.1499 0.3134 0.024 Uiso 1 1 calc R U . . .
C32 C 0.1962(2) 0.3175(2) 0.2377(2) 0.0183(7) Uani 1 1 d . . . . .
C33 C 0.1851(2) 0.2684(2) 0.1578(2) 0.0211(8) Uani 1 1 d . . . . .
C34 C 0.2010(3) 0.2804(3) 0.0489(2) 0.0273(9) Uani 1 1 d . . . . .
H34 H 0.2159 0.3148 0.0229 0.033 Uiso 1 1 calc R U . . .
C35 C 0.1737(3) 0.1931(3) 0.0113(2) 0.0327(10) Uani 1 1 d . . . . .
H35 H 0.1704 0.1680 -0.0396 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1518(3) 0.1439(3) 0.0493(2) 0.0310(9) Uani 1 1 d . . . . .
H36 H 0.1328 0.0843 0.0244 0.037 Uiso 1 1 calc R U . . .
C37 C 0.1573(3) 0.1812(2) 0.1239(2) 0.0244(8) Uani 1 1 d . . . . .
H37 H 0.1424 0.1480 0.1508 0.029 Uiso 1 1 calc R U . . .
C38 C 0.4346(2) 0.5611(2) 0.1825(2) 0.0185(7) Uani 1 1 d . . . . .
C39 C 0.4747(3) 0.6522(2) 0.2054(2) 0.0214(7) Uani 1 1 d . . . . .
C40 C 0.5231(3) 0.7827(2) 0.3073(3) 0.0271(8) Uani 1 1 d . . . . .
H40 H 0.5328 0.8153 0.3590 0.033 Uiso 1 1 calc R U . . .
C41 C 0.5464(3) 0.8232(3) 0.2634(3) 0.0366(10) Uani 1 1 d . . . . .
H41 H 0.5712 0.8828 0.2845 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5330(3) 0.7758(3) 0.1883(3) 0.0368(10) Uani 1 1 d . . . . .
H42 H 0.5489 0.8026 0.1574 0.044 Uiso 1 1 calc R U . . .
C43 C 0.4963(3) 0.6887(3) 0.1587(3) 0.0294(9) Uani 1 1 d . . . . .
H43 H 0.4863 0.6550 0.1072 0.035 Uiso 1 1 calc R U . . .
C44 C 0.2377(3) 0.5644(3) 0.0311(2) 0.0249(8) Uani 1 1 d . . . . .
C45 C 0.2539(3) 0.6536(3) 0.0455(2) 0.0270(8) Uani 1 1 d . . . . .
C46 C 0.2702(4) 0.7817(3) 0.1363(3) 0.0410(12) Uani 1 1 d . . . . .
H46 H 0.2716 0.8130 0.1849 0.049 Uiso 1 1 calc R U . . .
C47 C 0.2828(5) 0.8232(3) 0.0891(4) 0.0611(18) Uani 1 1 d . . . . .
H47 H 0.2922 0.8822 0.1050 0.073 Uiso 1 1 calc R U . . .
C48 C 0.2815(5) 0.7784(3) 0.0188(3) 0.0586(17) Uani 1 1 d . . . . .
H48 H 0.2898 0.8060 -0.0144 0.070 Uiso 1 1 calc R U . . .
C49 C 0.2679(4) 0.6918(3) -0.0031(3) 0.0408(11) Uani 1 1 d . . . . .
H49 H 0.2682 0.6599 -0.0507 0.049 Uiso 1 1 calc R U . . .
C50 C 0.0228(4) 0.3797(5) 0.0488(4) 0.075(2) Uani 1 1 d . . . . .
H50A H -0.0141 0.4177 0.0387 0.112 Uiso 1 1 calc R U . . .
H50B H -0.0177 0.3228 0.0308 0.112 Uiso 1 1 calc R U . . .
H50C H 0.0588 0.3787 0.0197 0.112 Uiso 1 1 calc R U . . .
S1 S 0.78231(6) 0.46566(6) 0.21906(6) 0.02246(19) Uani 1 1 d . . . . .
S2 S 0.16900(7) 0.04926(6) 0.29182(6) 0.0289(2) Uani 1 1 d . . . . .
O11 O 0.7030(2) 0.4882(2) 0.17207(17) 0.0318(7) Uani 1 1 d . . . . .
O12 O 0.7500(2) 0.3833(2) 0.2223(2) 0.0461(9) Uani 1 1 d . . . . .
O13 O 0.8409(2) 0.4588(2) 0.17962(18) 0.0380(8) Uani 1 1 d . . . . .
O14 O 0.8344(2) 0.5292(2) 0.29989(17) 0.0322(7) Uani 1 1 d . . . . .
O15 O 0.2079(2) -0.0003(2) 0.24518(19) 0.0373(7) Uani 1 1 d . . . . .
O16 O 0.1180(2) 0.0952(2) 0.2471(2) 0.0410(8) Uani 1 1 d . . . . .
O17 O 0.2445(2) 0.10842(19) 0.37002(18) 0.0360(7) Uani 1 1 d . . . . .
O18 O 0.1070(2) -0.0085(2) 0.3050(2) 0.0439(8) Uani 1 1 d . . . . .
O1W O 0.5546(3) 0.4454(3) 0.0171(2) 0.0599(11) Uani 1 1 d . . . . .
O4W O 0.7432(5) 0.1391(4) 0.2696(4) 0.0617(17) Uani 0.7 1 d . . P . .
O3W O 0.2915(5) 0.9912(4) 0.0243(5) 0.092(2) Uani 0.8 1 d . . P . .
O2W O 0.362(2) 1.0523(19) -0.0081(16) 0.108(11) Uani 0.2 1 d . . P . .
O5W O -0.0052(10) 0.3734(10) 0.6695(10) 0.076(5) Uani 0.3 1 d . . P . .
C60 C 0.9808(5) 0.0586(5) 0.5839(4) 0.0723(19) Uani 1 1 d D . . . .
H60A H 0.9847 0.1136 0.6183 0.108 Uiso 1 1 calc R U . . .
H60B H 0.9909 0.0643 0.5396 0.108 Uiso 1 1 calc R U . . .
H60C H 1.0276 0.0374 0.6150 0.108 Uiso 1 1 calc R U . . .
O28 O 0.8935(4) 0.0019(3) 0.5537(2) 0.0703(13) Uani 1 1 d D . . . .
H28A H 0.8799 0.0052 0.5909 0.084 Uiso 1 1 calc R U . . .
C59 C 0.6074(4) 0.0584(4) 0.6638(4) 0.0685(19) Uani 1 1 d D . . . .
H59A H 0.5992 0.0453 0.7063 0.103 Uiso 1 1 calc R U . . .
H59B H 0.5852 0.0062 0.6172 0.103 Uiso 1 1 calc R U . . .
H59C H 0.5727 0.0967 0.6490 0.103 Uiso 1 1 calc R U . . .
O27 O 0.7007(2) 0.09685(19) 0.6908(2) 0.0382(7) Uani 1 1 d D . . . .
H27 H 0.7308 0.0652 0.7060 0.046 Uiso 1 1 calc R U . . .
C58 C 0.3603(4) 0.0306(3) 0.5078(3) 0.0491(13) Uani 1 1 d D . . . .
H58A H 0.4090 0.0236 0.5519 0.074 Uiso 1 1 calc R U . . .
H58B H 0.3353 -0.0203 0.4595 0.074 Uiso 1 1 calc R U . . .
H58C H 0.3114 0.0400 0.5216 0.074 Uiso 1 1 calc R U . . .
O26 O 0.3969(2) 0.10088(19) 0.4937(2) 0.0378(7) Uani 1 1 d D . . . .
H26 H 0.3567 0.1037 0.4529 0.045 Uiso 1 1 calc R U . . .
C62 C 0.8995(9) -0.0243(10) 0.2018(8) 0.081(5) Uani 0.5 1 d D . P . .
H62A H 0.9241 0.0136 0.2575 0.122 Uiso 0.5 1 calc R U P . .
H62B H 0.9241 -0.0721 0.1998 0.122 Uiso 0.5 1 calc R U P . .
H62C H 0.8325 -0.0450 0.1774 0.122 Uiso 0.5 1 calc R U P . .
O30 O 0.9252(5) 0.0195(6) 0.1599(5) 0.064(2) Uani 0.5 1 d D . P . .
H30A H 0.9347 0.0712 0.1824 0.077 Uiso 0.5 1 calc R U P . .
C63 C 0.7219(11) 0.1244(14) 0.1179(14) 0.119(7) Uani 0.5 1 d D . P . .
H63A H 0.6983 0.1250 0.1563 0.178 Uiso 0.5 1 calc R U P . .
H63B H 0.6761 0.0833 0.0650 0.178 Uiso 0.5 1 calc R U P . .
H63C H 0.7345 0.1805 0.1157 0.178 Uiso 0.5 1 calc R U P . .
O31 O 0.8023(7) 0.1023(6) 0.1415(6) 0.078(3) Uani 0.5 1 d D . P . .
H31A H 0.8459 0.1441 0.1786 0.093 Uiso 0.5 1 calc R U P . .
C64 C 0.8853(4) 0.3376(5) 0.3782(4) 0.0642(18) Uani 1 1 d D . . . .
H64A H 0.9090 0.3981 0.4105 0.096 Uiso 1 1 calc R U . . .
H64B H 0.9106 0.3254 0.3406 0.096 Uiso 1 1 calc R U . . .
H64C H 0.9033 0.3062 0.4132 0.096 Uiso 1 1 calc R U . . .
O32 O 0.7882(3) 0.3132(2) 0.3353(2) 0.0497(9) Uani 1 1 d D . . . .
H32 H 0.7729 0.3294 0.2969 0.060 Uiso 1 1 calc R U . . .
C52 C 0.0832(5) 0.9220(5) 0.0413(4) 0.087(3) Uani 1 1 d D . . . .
H52A H 0.0408 0.9434 0.0586 0.130 Uiso 1 1 calc R U . . .
H52B H 0.0797 0.8655 0.0422 0.130 Uiso 1 1 calc R U . . .
H52C H 0.0665 0.9195 -0.0131 0.130 Uiso 1 1 calc R U . . .
O20 O 0.1721(3) 0.9754(2) 0.0925(2) 0.0498(9) Uani 1 1 d D . . . .
H20 H 0.1833 0.9841 0.1399 0.060 Uiso 1 1 calc R U . . .
C56 C 0.0087(5) 0.5804(5) 0.1627(5) 0.076(2) Uani 1 1 d D . . . .
H56A H 0.0210 0.6338 0.2045 0.114 Uiso 1 1 calc R U . . .
H56B H -0.0495 0.5689 0.1158 0.114 Uiso 1 1 calc R U . . .
H56C H 0.0584 0.5841 0.1480 0.114 Uiso 1 1 calc R U . . .
O24 O 0.0028(3) 0.5134(3) 0.1918(2) 0.0533(10) Uani 1 1 d D . . . .
H24A H -0.0497 0.4979 0.1880 0.064 Uiso 1 1 calc R U . . .
C65A C 0.9349(4) 0.2980(4) 0.1837(5) 0.074(2) Uani 0.7 1 d D . P A 1
H65A H 0.9290 0.3224 0.1434 0.111 Uiso 0.7 1 calc R U P A 1
H65B H 0.9583 0.2500 0.1737 0.111 Uiso 0.7 1 calc R U P A 1
H65C H 0.9775 0.3406 0.2368 0.111 Uiso 0.7 1 calc R U P A 1
O33A O 0.8502(4) 0.2712(3) 0.1798(3) 0.0501(13) Uani 0.7 1 d D . P A 1
H33A H 0.8315 0.3128 0.1912 0.075 Uiso 0.7 1 calc R U P A 1
C65B C 0.9349(4) 0.2980(4) 0.1837(5) 0.074(2) Uani 0.3 1 d D . P B 2
H65D H 0.8758 0.2795 0.1357 0.111 Uiso 0.3 1 calc R U P B 2
H65E H 0.9253 0.2856 0.2260 0.111 Uiso 0.3 1 calc R U P B 2
H65F H 0.9756 0.2681 0.1715 0.111 Uiso 0.3 1 calc R U P B 2
O33B O 0.9748(10) 0.3849(6) 0.2093(9) 0.059(4) Uani 0.3 1 d D . P B 2
H33B H 0.9484 0.4110 0.2319 0.089 Uiso 0.3 1 calc R U P B 2
C61A C 0.7739(5) -0.0075(4) 0.3461(5) 0.076(2) Uani 0.3 1 d D . P C 1
H61A H 0.7719 -0.0136 0.3934 0.114 Uiso 0.3 1 calc R U P C 1
H61B H 0.7859 -0.0566 0.3175 0.114 Uiso 0.3 1 calc R U P C 1
H61C H 0.7150 -0.0035 0.3110 0.114 Uiso 0.3 1 calc R U P C 1
O29A O 0.8432(10) 0.0647(8) 0.3692(10) 0.076(4) Uani 0.3 1 d D . P C 1
H29A H 0.8215 0.0953 0.3450 0.113 Uiso 0.3 1 calc R U P C 1
C61B C 0.7739(5) -0.0075(4) 0.3461(5) 0.076(2) Uani 0.7 1 d D . P D 2
H61D H 0.8099 0.0109 0.3212 0.114 Uiso 0.7 1 calc R U P D 2
H61E H 0.7548 -0.0691 0.3273 0.114 Uiso 0.7 1 calc R U P D 2
H61F H 0.8115 0.0164 0.4042 0.114 Uiso 0.7 1 calc R U P D 2
O29B O 0.6950(4) 0.0204(4) 0.3252(4) 0.0642(17) Uani 0.7 1 d D . P D 2
H29B H 0.7012 0.0571 0.3059 0.096 Uiso 0.7 1 calc R U P D 2
C57 C 0.0644(9) 0.3000(6) 0.7064(7) 0.098(4) Uani 0.75 1 d D . P E 1
H57A H 0.0177 0.3233 0.7146 0.147 Uiso 0.75 1 calc R U P E 1
H57B H 0.0400 0.2654 0.6498 0.147 Uiso 0.75 1 calc R U P E 1
H57C H 0.1190 0.3461 0.7231 0.147 Uiso 0.75 1 calc R U P E 1
O25 O 0.0881(6) 0.2496(5) 0.7521(4) 0.093(2) Uani 0.75 1 d D . P E 1
H25A H 0.0810 0.2678 0.7929 0.112 Uiso 0.75 1 calc R U P E 1
C66 C 0.802(2) 0.7890(14) 0.1846(16) 0.068(7) Uani 0.25 1 d D . P F 2
H66A H 0.7954 0.8046 0.2336 0.102 Uiso 0.25 1 calc R U P F 2
H66B H 0.7618 0.8103 0.1475 0.102 Uiso 0.25 1 calc R U P F 2
H66C H 0.8657 0.8137 0.1976 0.102 Uiso 0.25 1 calc R U P F 2
O34 O 0.777(2) 0.7004(13) 0.149(2) 0.132(12) Uani 0.25 1 d D . P F 2
H34A H 0.8222 0.6842 0.1692 0.199 Uiso 0.25 1 calc R U P F 2
C55 C 0.6951(7) 0.6659(7) 0.1060(7) 0.087(3) Uani 0.75 1 d D . P G 3
H55A H 0.6940 0.6277 0.1342 0.130 Uiso 0.75 1 calc R U P G 3
H55B H 0.6410 0.6422 0.0534 0.130 Uiso 0.75 1 calc R U P G 3
H55C H 0.6945 0.7207 0.1369 0.130 Uiso 0.75 1 calc R U P G 3
O23 O 0.7755(6) 0.6763(4) 0.0966(4) 0.080(2) Uani 0.75 1 d D . P G 3
H23C H 0.8193 0.7138 0.1380 0.120 Uiso 0.75 1 calc R U P G 3
C51 C 0.0435(6) 0.7936(4) 0.1600(4) 0.0453(18) Uani 0.7 1 d D . P H 4
H51A H -0.0055 0.8118 0.1276 0.068 Uiso 0.7 1 calc R U P H 4
H51B H 0.0254 0.7319 0.1393 0.068 Uiso 0.7 1 calc R U P H 4
H51C H 0.0999 0.8156 0.1577 0.068 Uiso 0.7 1 calc R U P H 4
O19 O 0.0585(5) 0.8234(3) 0.2377(3) 0.0575(15) Uani 0.7 1 d D . P H 4
H19A H 0.0155 0.8417 0.2399 0.086 Uiso 0.7 1 calc R U P H 4
C54 C 0.6358(11) 0.9016(13) 0.0871(16) 0.078(8) Uani 0.3 1 d D . P I 5
H54A H 0.6494 0.9456 0.0676 0.116 Uiso 0.3 1 calc R U P I 5
H54B H 0.6433 0.8499 0.0578 0.116 Uiso 0.3 1 calc R U P I 5
H54C H 0.6779 0.9203 0.1441 0.116 Uiso 0.3 1 calc R U P I 5
O22 O 0.5439(11) 0.8856(11) 0.0752(11) 0.090(6) Uani 0.3 1 d D . P I 5
H22A H 0.5352 0.9312 0.0946 0.134 Uiso 0.3 1 calc R U P I 5
C53 C 0.4964(13) 0.9769(13) 0.1473(13) 0.046(6) Uani 0.25 1 d D . P J 7
H53A H 0.4710 1.0240 0.1467 0.068 Uiso 0.25 1 calc R U P J 7
H53B H 0.4494 0.9273 0.1372 0.068 Uiso 0.25 1 calc R U P J 7
H53C H 0.5161 0.9640 0.1058 0.068 Uiso 0.25 1 calc R U P J 7
O21 O 0.5710(15) 0.9987(12) 0.2212(11) 0.169(19) Uani 0.25 1 d D . P J 7
H21 H 0.6175 1.0287 0.2234 0.254 Uiso 0.25 1 calc R U P J 7
O35A O 0.5695(3) 0.3037(3) 0.1668(3) 0.0647(12) Uani 0.5 1 d D . P K 8
H35A H 0.6246 0.3301 0.1834 0.097 Uiso 0.5 1 calc R U P K 8
C67A C 0.5132(9) 0.3088(12) 0.0907(7) 0.090(5) Uani 0.5 1 d D . P K 8
H67A H 0.5211 0.3680 0.0974 0.134 Uiso 0.5 1 calc R U P K 8
H67B H 0.4486 0.2800 0.0724 0.134 Uiso 0.5 1 calc R U P K 8
H67C H 0.5320 0.2818 0.0512 0.134 Uiso 0.5 1 calc R U P K 8
O35B O 0.5695(3) 0.3037(3) 0.1668(3) 0.0647(12) Uani 0.5 1 d D . P L 9
H35B H 0.5860 0.3144 0.2155 0.097 Uiso 0.5 1 calc R U P L 9
C67B C 0.5768(14) 0.2235(9) 0.1315(13) 0.140(9) Uani 0.5 1 d D . P L 9
H67D H 0.5548 0.2098 0.0743 0.210 Uiso 0.5 1 calc R U P L 9
H67E H 0.5395 0.1807 0.1396 0.210 Uiso 0.5 1 calc R U P L 9
H67F H 0.6410 0.2247 0.1564 0.210 Uiso 0.5 1 calc R U P L 9
O6W O 0.4397(7) 0.3230(5) 0.0494(5) 0.062(2) Uani 0.5 1 d . . P M 10
O7W O 0.5658(15) 0.1376(12) 0.0775(10) 0.084(7) Uani 0.3 1 d . . P N 10
O8W O 0.5494(15) 0.1428(11) 0.1204(19) 0.065(7) Uani 0.2 1 d . . P N 10
O10W O -0.0136(11) 0.8316(11) 0.1959(10) 0.064(5) Uani 0.25 1 d . . P O 11
O12W O 0.763(3) 0.1261(19) 0.226(2) 0.080(10) Uani 0.15 1 d . . P P 11
O11W O 0.6495(11) 0.8280(10) 0.0829(9) 0.071(4) Uani 0.3 1 d . . P Q 11
O9W O 0.4708(8) 1.0236(8) 0.1272(9) 0.063(5) Uani 0.3 1 d . . P R 11
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O9 Ni1 O6 87.85(11) . 2_666
O9 Ni1 N18 91.16(12) . .
O6 Ni1 N18 172.84(12) 2_666 .
O9 Ni1 N16 170.19(11) . .
O6 Ni1 N16 101.93(11) 2_666 .
N18 Ni1 N16 79.21(12) . .
O9 Ni1 O1 91.30(11) . .
O6 Ni1 O1 97.30(10) 2_666 .
N18 Ni1 O1 89.80(11) . .
N16 Ni1 O1 86.84(11) . .
O9 Ni1 O10 90.62(12) . .
O6 Ni1 O10 88.21(11) 2_666 .
N18 Ni1 O10 84.71(12) . .
N16 Ni1 O10 90.36(12) . .
O1 Ni1 O10 174.22(11) . .
O5 Ni2 N15 176.44(11) 2_666 .
O5 Ni2 O1 83.59(10) 2_666 .
N15 Ni2 O1 95.28(11) . .
O5 Ni2 N13 102.14(10) 2_666 .
N15 Ni2 N13 78.80(11) . .
O1 Ni2 N13 173.36(10) . .
O5 Ni2 O2 98.24(10) 2_666 .
N15 Ni2 O2 85.26(10) . .
O1 Ni2 O2 98.32(10) . .
N13 Ni2 O2 84.28(10) . .
O5 Ni2 N16 88.96(10) 2_666 .
N15 Ni2 N16 87.54(11) . .
O1 Ni2 N16 81.93(10) . .
N13 Ni2 N16 94.72(11) . .
O2 Ni2 N16 172.79(10) . .
O7 Ni3 O2 83.19(10) 2_666 .
O7 Ni3 N3 178.81(11) 2_666 .
O2 Ni3 N3 95.91(11) . .
O7 Ni3 N1 102.68(10) 2_666 .
O2 Ni3 N1 173.16(11) . .
N3 Ni3 N1 78.27(11) . .
O7 Ni3 O3 95.86(9) 2_666 .
O2 Ni3 O3 98.24(10) . .
N3 Ni3 O3 83.49(10) . .
N1 Ni3 O3 84.76(10) . .
O7 Ni3 N13 87.48(10) 2_666 .
O2 Ni3 N13 82.25(10) . .
N3 Ni3 N13 93.17(11) . .
N1 Ni3 N13 94.39(11) . .
O3 Ni3 N13 176.65(10) . .
N4 Ni4 O8 102.45(11) . 2_666
N4 Ni4 O3 171.99(11) . .
O8 Ni4 O3 83.32(10) 2_666 .
N4 Ni4 N6 78.43(12) . .
O8 Ni4 N6 173.26(11) 2_666 .
O3 Ni4 N6 96.50(11) . .
N4 Ni4 O4 92.05(12) . .
O8 Ni4 O4 87.07(11) 2_666 .
O3 Ni4 O4 93.82(11) . .
N6 Ni4 O4 86.22(12) . .
N4 Ni4 N1 90.90(12) . .
O8 Ni4 N1 88.82(10) 2_666 .
O3 Ni4 N1 83.61(10) . .
N6 Ni4 N1 97.86(11) . .
O4 Ni4 N1 175.38(11) . .
O5 Ni5 N19 90.07(12) 2_666 .
O5 Ni5 N2 84.82(12) 2_666 2_666
N19 Ni5 N2 173.48(14) . 2_666
O5 Ni5 N21 173.10(12) 2_666 .
N19 Ni5 N21 83.38(13) . .
N2 Ni5 N21 101.87(14) 2_666 .
O6 Ni6 N5 84.51(13) 2_666 2_666
O6 Ni6 N22 90.66(12) 2_666 .
N5 Ni6 N22 173.56(15) 2_666 .
O6 Ni6 N24 173.29(13) 2_666 .
N5 Ni6 N24 101.57(15) 2_666 .
N22 Ni6 N24 83.49(14) . .
O8 Ni7 N7 89.67(12) 2_666 .
O8 Ni7 N17 84.61(13) 2_666 2_666
N7 Ni7 N17 174.21(14) . 2_666
O8 Ni7 N8 171.63(12) 2_666 .
N7 Ni7 N8 83.42(13) . .
N17 Ni7 N8 102.36(14) 2_666 .
O7 Ni8 N10 89.44(12) 2_666 .
O7 Ni8 N14 84.29(12) 2_666 2_666
N10 Ni8 N14 173.17(13) . 2_666
O7 Ni8 N12 171.24(12) 2_666 .
N10 Ni8 N12 82.53(13) . .
N14 Ni8 N12 103.89(13) 2_666 .
N19 O1 Ni2 111.80(19) . .
N19 O1 Ni1 109.47(19) . .
Ni2 O1 Ni1 98.76(10) . .
N10 O2 Ni3 108.83(18) . .
N10 O2 Ni2 115.22(19) . .
Ni3 O2 Ni2 99.37(10) . .
N7 O3 Ni4 107.49(18) . .
N7 O3 Ni3 120.13(19) . .
Ni4 O3 Ni3 97.16(10) . .
C1 O4 Ni4 130.4(3) . .
C1 O4 H4A 106(4) . .
Ni4 O4 H4A 113(4) . .
N1 O5 Ni5 113.95(19) . 2_666
N1 O5 Ni2 127.35(19) . 2_666
Ni5 O5 Ni2 117.96(12) 2_666 2_666
N4 O6 Ni6 114.2(2) . 2_666
N4 O6 Ni1 126.4(2) . 2_666
Ni6 O6 Ni1 119.30(13) 2_666 2_666
N13 O7 Ni8 114.64(19) . 2_666
N13 O7 Ni3 127.22(19) . 2_666
Ni8 O7 Ni3 115.39(12) 2_666 2_666
N16 O8 Ni7 114.2(2) . 2_666
N16 O8 Ni4 125.9(2) . 2_666
Ni7 O8 Ni4 113.93(12) 2_666 2_666
N22 O9 Ni1 115.5(2) . .
C50 O10 Ni1 121.3(3) . .
C50 O10 H10A 100(4) . .
Ni1 O10 H10A 117(4) . .
C2 N1 O5 108.4(3) . .
C2 N1 Ni3 111.1(2) . .
O5 N1 Ni3 127.7(2) . .
C2 N1 Ni4 112.0(2) . .
O5 N1 Ni4 101.62(18) . .
Ni3 N1 Ni4 94.04(11) . .
C2 N2 Ni5 111.0(2) . 2_666
C2 N2 H2A 113(3) . .
Ni5 N2 H2A 135(3) 2_666 .
C4 N3 C3 119.4(3) . .
C4 N3 Ni3 127.2(3) . .
C3 N3 Ni3 113.4(2) . .
C8 N4 O6 109.9(3) . .
C8 N4 Ni4 117.2(2) . .
O6 N4 Ni4 131.3(2) . .
C8 N5 Ni6 111.1(3) . 2_666
C8 N5 H5A 114(4) . .
Ni6 N5 H5A 134(4) 2_666 .
C9 N6 C10 118.8(3) . .
C9 N6 Ni4 114.0(2) . .
C10 N6 Ni4 126.9(3) . .
C15 N7 O3 116.7(3) . .
C15 N7 Ni7 118.3(3) . .
O3 N7 Ni7 124.8(2) . .
C19 N8 C14 118.1(3) . .
C19 N8 Ni7 128.1(3) . .
C14 N8 Ni7 113.7(2) . .
C15 N9 H9A 124(3) . .
C15 N9 H9B 115(3) . .
H9A N9 H9B 121(4) . .
C20 N10 O2 116.4(3) . .
C20 N10 Ni8 119.4(2) . .
O2 N10 Ni8 124.2(2) . .
C20 N11 H11A 121(3) . .
C20 N11 H11B 117(3) . .
H11A N11 H11B 118(4) . .
C22 N12 C21 118.3(3) . .
C22 N12 Ni8 127.7(3) . .
C21 N12 Ni8 114.0(2) . .
C26 N13 O7 108.5(3) . .
C26 N13 Ni2 108.9(2) . .
O7 N13 Ni2 128.2(2) . .
C26 N13 Ni3 116.6(2) . .
O7 N13 Ni3 100.40(18) . .
Ni2 N13 Ni3 93.42(11) . .
C26 N14 Ni8 111.4(2) . 2_666
C26 N14 H14A 114(3) . .
Ni8 N14 H14A 133(3) 2_666 .
C28 N15 C27 119.4(3) . .
C28 N15 Ni2 126.8(3) . .
C27 N15 Ni2 113.7(2) . .
C32 N16 O8 109.3(3) . .
C32 N16 Ni1 110.7(2) . .
O8 N16 Ni1 130.4(2) . .
C32 N16 Ni2 118.9(2) . .
O8 N16 Ni2 94.13(18) . .
Ni1 N16 Ni2 91.49(12) . .
C32 N17 Ni7 111.7(2) . 2_666
C32 N17 H17A 114(3) . .
Ni7 N17 H17A 132(3) 2_666 .
C34 N18 C33 119.6(3) . .
C34 N18 Ni1 126.4(3) . .
C33 N18 Ni1 113.7(2) . .
C38 N19 O1 117.8(3) . .
C38 N19 Ni5 118.2(2) . .
O1 N19 Ni5 123.8(2) . .
C38 N20 H20A 117(3) . .
C38 N20 H20B 110(4) . .
H20A N20 H20B 125(4) . .
C40 N21 C39 118.6(3) . .
C40 N21 Ni5 127.5(3) . .
C39 N21 Ni5 113.8(3) . .
C44 N22 O9 117.4(3) . .
C44 N22 Ni6 116.7(3) . .
O9 N22 Ni6 125.8(2) . .
C44 N23 H23A 120(4) . .
C44 N23 H23B 112(4) . .
H23A N23 H23B 123(5) . .
C46 N24 C45 118.8(4) . .
C46 N24 Ni6 127.2(3) . .
C45 N24 Ni6 113.9(3) . .
O4 C1 H1A 109.5 . .
O4 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O4 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N2 C2 N1 121.0(3) . .
N2 C2 C3 125.5(3) . .
N1 C2 C3 113.4(3) . .
N3 C3 C7 122.3(3) . .
N3 C3 C2 115.1(3) . .
C7 C3 C2 122.6(3) . .
N3 C4 C5 121.8(4) . .
N3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C6 C5 C4 118.7(3) . .
C6 C5 H5 120.7 . .
C4 C5 H5 120.7 . .
C5 C6 C7 119.7(4) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C6 C7 C3 118.1(4) . .
C6 C7 H7 121.0 . .
C3 C7 H7 121.0 . .
N4 C8 N5 120.3(3) . .
N4 C8 C9 113.6(3) . .
N5 C8 C9 126.1(3) . .
N6 C9 C13 122.1(3) . .
N6 C9 C8 115.1(3) . .
C13 C9 C8 122.8(4) . .
N6 C10 C11 122.2(4) . .
N6 C10 H10 118.9 . .
C11 C10 H10 118.9 . .
C12 C11 C10 119.0(4) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C11 C12 C13 119.5(4) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C9 C13 C12 118.4(4) . .
C9 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
N8 C14 C16 122.5(3) . .
N8 C14 C15 112.6(3) . .
C16 C14 C15 124.9(3) . .
N7 C15 N9 124.9(3) . .
N7 C15 C14 111.7(3) . .
N9 C15 C14 123.4(3) . .
C14 C16 C17 118.2(4) . .
C14 C16 H16 120.9 . .
C17 C16 H16 120.9 . .
C18 C17 C16 119.3(4) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C19 C18 C17 119.5(4) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
N8 C19 C18 122.4(4) . .
N8 C19 H19 118.8 . .
C18 C19 H19 118.8 . .
N10 C20 N11 124.9(3) . .
N10 C20 C21 111.3(3) . .
N11 C20 C21 123.8(3) . .
N12 C21 C25 122.2(3) . .
N12 C21 C20 112.8(3) . .
C25 C21 C20 125.0(3) . .
N12 C22 C23 122.1(4) . .
N12 C22 H22 119.0 . .
C23 C22 H22 119.0 . .
C22 C23 C24 119.4(4) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C25 C24 C23 119.1(4) . .
C25 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C24 C25 C21 118.9(4) . .
C24 C25 H25 120.5 . .
C21 C25 H25 120.5 . .
N14 C26 N13 120.6(3) . .
N14 C26 C27 124.2(3) . .
N13 C26 C27 115.2(3) . .
N15 C27 C31 121.7(3) . .
N15 C27 C26 113.7(3) . .
C31 C27 C26 124.5(3) . .
N15 C28 C29 121.6(4) . .
N15 C28 H28 119.2 . .
C29 C28 H28 119.2 . .
C30 C29 C28 118.9(4) . .
C30 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
C29 C30 C31 119.9(4) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C27 C31 C30 118.4(4) . .
C27 C31 H31 120.8 . .
C30 C31 H31 120.8 . .
N17 C32 N16 120.2(3) . .
N17 C32 C33 124.3(3) . .
N16 C32 C33 115.5(3) . .
N18 C33 C37 122.0(3) . .
N18 C33 C32 113.7(3) . .
C37 C33 C32 124.3(4) . .
N18 C34 C35 121.6(4) . .
N18 C34 H34 119.2 . .
C35 C34 H34 119.2 . .
C36 C35 C34 118.7(4) . .
C36 C35 H35 120.6 . .
C34 C35 H35 120.6 . .
C35 C36 C37 120.3(4) . .
C35 C36 H36 119.9 . .
C37 C36 H36 119.9 . .
C33 C37 C36 117.9(4) . .
C33 C37 H37 121.1 . .
C36 C37 H37 121.1 . .
N19 C38 N20 125.6(4) . .
N19 C38 C39 112.1(3) . .
N20 C38 C39 122.3(3) . .
N21 C39 C43 122.2(4) . .
N21 C39 C38 112.4(3) . .
C43 C39 C38 125.3(4) . .
N21 C40 C41 122.0(4) . .
N21 C40 H40 119.0 . .
C41 C40 H40 119.0 . .
C40 C41 C42 119.2(4) . .
C40 C41 H41 120.4 . .
C42 C41 H41 120.4 . .
C41 C42 C43 119.3(4) . .
C41 C42 H42 120.4 . .
C43 C42 H42 120.4 . .
C39 C43 C42 118.7(4) . .
C39 C43 H43 120.7 . .
C42 C43 H43 120.7 . .
N22 C44 N23 123.2(4) . .
N22 C44 C45 113.3(3) . .
N23 C44 C45 123.4(4) . .
N24 C45 C49 121.7(4) . .
N24 C45 C44 112.5(3) . .
C49 C45 C44 125.8(4) . .
N24 C46 C47 122.0(4) . .
N24 C46 H46 119.0 . .
C47 C46 H46 119.0 . .
C48 C47 C46 119.4(5) . .
C48 C47 H47 120.3 . .
C46 C47 H47 120.3 . .
C47 C48 C49 119.2(5) . .
C47 C48 H48 120.4 . .
C49 C48 H48 120.4 . .
C45 C49 C48 118.8(4) . .
C45 C49 H49 120.6 . .
C48 C49 H49 120.6 . .
O10 C50 H50A 109.5 . .
O10 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
O10 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O14 S1 O13 110.05(18) . .
O14 S1 O11 110.50(19) . .
O13 S1 O11 108.95(18) . .
O14 S1 O12 109.5(2) . .
O13 S1 O12 108.6(2) . .
O11 S1 O12 109.2(2) . .
O16 S2 O18 109.8(2) . .
O16 S2 O17 110.6(2) . .
O18 S2 O17 108.8(2) . .
O16 S2 O15 109.18(19) . .
O18 S2 O15 109.2(2) . .
O17 S2 O15 109.1(2) . .
O28 C60 H60A 109.5 . .
O28 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
O28 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C60 O28 H28A 109.5 . .
O27 C59 H59A 109.5 . .
O27 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
O27 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C59 O27 H27 109.5 . .
O26 C58 H58A 109.5 . .
O26 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O26 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C58 O26 H26 109.5 . .
O30 C62 H62A 109.5 . .
O30 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
O30 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C62 O30 H30A 109.5 . .
O31 C63 H63A 109.5 . .
O31 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
O31 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C63 O31 H31A 109.5 . .
O32 C64 H64A 109.5 . .
O32 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
O32 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C64 O32 H32 109.5 . .
O20 C52 H52A 109.5 . .
O20 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
O20 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C52 O20 H20 109.5 . .
O24 C56 H56A 109.5 . .
O24 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O24 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C56 O24 H24A 109.5 . .
O33A C65A H65A 109.5 . .
O33A C65A H65B 109.5 . .
H65A C65A H65B 109.5 . .
O33A C65A H65C 109.4 . .
H65A C65A H65C 109.5 . .
H65B C65A H65C 109.5 . .
C65A O33A H33A 109.5 . .
O33B C65B H65D 98.0 . .
O33B C65B H65E 121.4 . .
H65D C65B H65E 109.9 . .
O33B C65B H65F 110.3 . .
H65D C65B H65F 107.4 . .
H65E C65B H65F 108.8 . .
C65B O33B H33B 109.4 . .
O29A C61A H61A 109.5 . .
O29A C61A H61B 109.5 . .
H61A C61A H61B 109.5 . .
O29A C61A H61C 109.5 . .
H61A C61A H61C 109.5 . .
H61B C61A H61C 109.5 . .
C61A O29A H29A 109.5 . .
O29B C61B H61D 103.3 . .
O29B C61B H61E 107.1 . .
H61D C61B H61E 108.1 . .
O29B C61B H61F 115.6 . .
H61D C61B H61F 110.3 . .
H61E C61B H61F 111.9 . .
C61B O29B H29B 109.5 . .
O25 C57 H57A 109.5 . .
O25 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
O25 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C57 O25 H25A 109.5 . .
O34 C66 H66A 109.5 . .
O34 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
O34 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C66 O34 H34A 109.5 . .
O23 C55 H55A 109.5 . .
O23 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O23 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C55 O23 H23C 109.5 . .
O19 C51 H51A 109.5 . .
O19 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
O19 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C51 O19 H19A 109.5 . .
O22 C54 H54A 109.5 . .
O22 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
O22 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C54 O22 H22A 109.5 . .
O21 C53 H53A 109.5 . .
O21 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
O21 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C53 O21 H21 109.5 . .
C67A O35A H35A 109.5 . .
O35A C67A H67A 109.5 . .
O35A C67A H67B 109.5 . .
H67A C67A H67B 109.5 . .
O35A C67A H67C 109.5 . .
H67A C67A H67C 109.5 . .
H67B C67A H67C 109.5 . .
C67B O35B H35B 109.5 . .
O35B C67B H67D 109.5 . .
O35B C67B H67E 109.5 . .
H67D C67B H67E 109.5 . .
O35B C67B H67F 109.5 . .
H67D C67B H67F 109.5 . .
H67E C67B H67F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O9 1.983(3) .
Ni1 O6 2.014(3) 2_666
Ni1 N18 2.041(3) .
Ni1 N16 2.069(3) .
Ni1 O1 2.158(3) .
Ni1 O10 2.170(3) .
Ni2 O5 2.019(2) 2_666
Ni2 N15 2.041(3) .
Ni2 O1 2.042(2) .
Ni2 N13 2.096(3) .
Ni2 O2 2.113(2) .
Ni2 N16 2.374(3) .
Ni3 O7 2.023(2) 2_666
Ni3 O2 2.037(2) .
Ni3 N3 2.066(3) .
Ni3 N1 2.076(3) .
Ni3 O3 2.164(2) .
Ni3 N13 2.249(3) .
Ni4 N4 2.022(3) .
Ni4 O8 2.032(2) 2_666
Ni4 O3 2.046(2) .
Ni4 N6 2.077(3) .
Ni4 O4 2.104(3) .
Ni4 N1 2.237(3) .
Ni5 O5 1.826(2) 2_666
Ni5 N19 1.847(3) .
Ni5 N2 1.854(3) 2_666
Ni5 N21 1.890(3) .
Ni6 O6 1.823(3) 2_666
Ni6 N5 1.843(3) 2_666
Ni6 N22 1.864(3) .
Ni6 N24 1.884(3) .
Ni7 O8 1.822(3) 2_666
Ni7 N7 1.844(3) .
Ni7 N17 1.847(3) 2_666
Ni7 N8 1.890(3) .
Ni8 O7 1.824(2) 2_666
Ni8 N10 1.846(3) .
Ni8 N14 1.860(3) 2_666
Ni8 N12 1.903(3) .
O1 N19 1.374(4) .
O2 N10 1.378(4) .
O3 N7 1.376(4) .
O4 C1 1.375(6) .
O4 H4A 0.87(4) .
O5 N1 1.424(3) .
O5 Ni5 1.826(2) 2_666
O5 Ni2 2.019(2) 2_666
O6 N4 1.401(4) .
O6 Ni6 1.823(3) 2_666
O6 Ni1 2.014(3) 2_666
O7 N13 1.421(3) .
O7 Ni8 1.824(2) 2_666
O7 Ni3 2.023(2) 2_666
O8 N16 1.420(4) .
O8 Ni7 1.822(3) 2_666
O8 Ni4 2.032(2) 2_666
O9 N22 1.344(4) .
O10 C50 1.425(6) .
O10 H10A 0.82(4) .
N1 C2 1.342(5) .
N2 C2 1.314(5) .
N2 Ni5 1.854(3) 2_666
N2 H2A 0.88(4) .
N3 C4 1.340(4) .
N3 C3 1.341(5) .
N4 C8 1.314(5) .
N5 C8 1.328(5) .
N5 Ni6 1.843(3) 2_666
N5 H5A 0.81(4) .
N6 C9 1.342(5) .
N6 C10 1.344(5) .
N7 C15 1.306(5) .
N8 C19 1.347(5) .
N8 C14 1.366(5) .
N9 C15 1.328(5) .
N9 H9A 0.88(3) .
N9 H9B 0.85(3) .
N10 C20 1.307(5) .
N11 C20 1.325(5) .
N11 H11A 0.87(3) .
N11 H11B 0.87(3) .
N12 C22 1.343(5) .
N12 C21 1.365(5) .
N13 C26 1.339(5) .
N14 C26 1.318(5) .
N14 Ni8 1.860(3) 2_666
N14 H14A 0.89(3) .
N15 C28 1.336(5) .
N15 C27 1.359(5) .
N16 C32 1.330(5) .
N17 C32 1.319(5) .
N17 Ni7 1.847(3) 2_666
N17 H17A 0.83(4) .
N18 C34 1.335(5) .
N18 C33 1.355(5) .
N19 C38 1.298(5) .
N20 C38 1.343(5) .
N20 H20A 0.87(3) .
N20 H20B 0.82(3) .
N21 C40 1.343(5) .
N21 C39 1.363(5) .
N22 C44 1.305(5) .
N23 C44 1.350(5) .
N23 H23A 0.85(4) .
N23 H23B 0.85(4) .
N24 C46 1.338(6) .
N24 C45 1.368(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.486(5) .
C3 C7 1.396(5) .
C4 C5 1.400(5) .
C4 H4 0.9500 .
C5 C6 1.382(6) .
C5 H5 0.9500 .
C6 C7 1.394(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.487(5) .
C9 C13 1.392(5) .
C10 C11 1.392(6) .
C10 H10 0.9500 .
C11 C12 1.368(6) .
C11 H11 0.9500 .
C12 C13 1.395(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C16 1.380(5) .
C14 C15 1.476(5) .
C16 C17 1.395(6) .
C16 H16 0.9500 .
C17 C18 1.388(6) .
C17 H17 0.9500 .
C18 C19 1.368(6) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.469(5) .
C21 C25 1.387(5) .
C22 C23 1.386(6) .
C22 H22 0.9500 .
C23 C24 1.390(6) .
C23 H23 0.9500 .
C24 C25 1.380(6) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.483(5) .
C27 C31 1.382(5) .
C28 C29 1.391(5) .
C28 H28 0.9500 .
C29 C30 1.375(6) .
C29 H29 0.9500 .
C30 C31 1.390(5) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.488(5) .
C33 C37 1.386(5) .
C34 C35 1.394(6) .
C34 H34 0.9500 .
C35 C36 1.378(6) .
C35 H35 0.9500 .
C36 C37 1.391(6) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.476(5) .
C39 C43 1.375(6) .
C40 C41 1.382(6) .
C40 H40 0.9500 .
C41 C42 1.386(6) .
C41 H41 0.9500 .
C42 C43 1.391(6) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.454(6) .
C45 C49 1.376(6) .
C46 C47 1.382(7) .
C46 H46 0.9500 .
C47 C48 1.377(7) .
C47 H47 0.9500 .
C48 C49 1.396(7) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
S1 O14 1.459(3) .
S1 O13 1.469(3) .
S1 O11 1.469(3) .
S1 O12 1.474(3) .
S2 O16 1.467(3) .
S2 O18 1.473(3) .
S2 O17 1.479(3) .
S2 O15 1.488(3) .
O4W O12W 1.01(4) .
C60 O28 1.404(7) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
O28 H28A 0.8400 .
C59 O27 1.401(6) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
O27 H27 0.8400 .
C58 O26 1.422(5) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
O26 H26 0.8400 .
C62 O30 1.403(9) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
O30 H30A 0.8400 .
C63 O31 1.390(10) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
O31 H31A 0.8400 .
C64 O32 1.418(6) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
O32 H32 0.8400 .
C52 O20 1.390(6) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
O20 H20 0.8400 .
C56 O24 1.439(6) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
O24 H24A 0.8400 .
C65A O33A 1.378(7) .
C65A H65A 0.9801 .
C65A H65B 0.9801 .
C65A H65C 0.9801 .
O33A H33A 0.8400 .
C65B O33B 1.401(9) .
C65B H65D 0.9776 .
C65B H65E 0.9778 .
C65B H65F 0.9815 .
O33B H33B 0.8400 .
C61A O29A 1.385(9) .
C61A H61A 0.9800 .
C61A H61B 0.9800 .
C61A H61C 0.9800 .
O29A H29A 0.8400 .
C61B O29B 1.423(7) .
C61B H61D 0.9789 .
C61B H61E 0.9802 .
C61B H61F 0.9800 .
O29B H29B 0.8400 .
C57 O25 1.414(8) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
O25 H25A 0.8400 .
C66 O34 1.413(11) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
O34 H34A 0.8400 .
C55 O23 1.416(8) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
O23 H23C 0.8400 .
C51 O19 1.374(7) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
O19 H19A 0.8400 .
C54 O22 1.423(10) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
O22 H22A 0.8400 .
C53 O21 1.387(11) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
O21 H21 0.8400 .
O35A C67A 1.458(9) .
O35A H35A 0.8400 .
C67A H67A 0.9800 .
C67A H67B 0.9800 .
C67A H67C 0.9800 .
O35B C67B 1.421(10) .
O35B H35B 0.8400 .
C67B H67D 0.9800 .
C67B H67E 0.9800 .
C67B H67F 0.9800 .
O7W O8W 0.97(3) .
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
O4 H4A O24 0.87(4) 1.90(4) 2.777(5) 178(5) 2_666
O10 H10A O24 0.82(4) 1.89(4) 2.705(5) 170(5) .
N2 H2A O26 0.88(4) 2.29(4) 3.147(4) 166(4) .
N5 H5A O27 0.81(4) 2.25(4) 3.051(4) 171(5) .
N9 H9A O14 0.88(3) 1.94(4) 2.805(4) 167(5) .
N9 H9A S1 0.88(3) 2.96(4) 3.721(3) 146(4) .
N9 H9B O32 0.85(3) 2.59(5) 3.120(5) 122(4) .
N11 H11A O11 0.87(3) 2.04(4) 2.879(4) 163(4) .
N11 H11A S1 0.87(3) 2.82(4) 3.493(3) 136(4) .
N11 H11B O35B 0.87(3) 2.47(4) 3.121(6) 132(4) .
N11 H11B O35A 0.87(3) 2.47(4) 3.121(6) 132(4) .
N14 H14A O17 0.89(3) 2.07(4) 2.935(4) 163(4) .
N17 H17A O16 0.83(4) 2.29(4) 3.097(5) 166(5) .
N20 H20A O1W 0.87(3) 2.25(4) 3.099(6) 167(5) 2_665
N20 H20B O9 0.82(3) 2.65(5) 3.058(5) 112(4) .
N23 H23A O13 0.85(4) 2.08(4) 2.908(5) 162(5) 2_665
N23 H23A O11 0.85(4) 2.63(5) 3.307(5) 137(5) 2_665
N23 H23A S1 0.85(4) 2.88(4) 3.718(4) 166(5) 2_665
N23 H23B O23 0.85(4) 2.34(5) 3.039(8) 140(5) 2_665
O28 H28A O18 0.84 1.96 2.759(5) 159.0 2_656
O27 H27 O15 0.84 1.85 2.684(4) 169.5 2_656
O27 H27 S2 0.84 2.79 3.597(3) 161.0 2_656
O26 H26 O17 0.84 1.97 2.793(5) 166.4 .
O31 H31A O33A 0.84 2.19 2.711(11) 120.2 .
O32 H32 O12 0.84 1.90 2.736(5) 171.0 .
O20 H20 O15 0.84 1.88 2.717(5) 178.0 1_565
O24 H24A O13 0.84 1.77 2.606(5) 176.3 1_455
O33A H33A O12 0.84 2.12 2.920(6) 158.7 .
O33A H33A O13 0.84 2.59 3.287(6) 140.6 .
O33A H33A S1 0.84 2.88 3.708(5) 171.3 .
O33B H33B O13 0.84 2.11 2.698(15) 126.6 .
O33B H33B S1 0.84 3.01 3.754(14) 148.9 .
O29A H29A O4W 0.84 1.98 2.795(19) 164.7 .
O29B H29B O4W 0.84 1.92 2.741(9) 167.0 .
O5W H57A O25 1.40 1.97 3.272(17) 151.7 .
O21 H21 O4W 0.84 2.27 3.07(2) 159.3 1_565
O35A H35A O12 0.84 1.88 2.717(6) 176.2 .
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
Ni5 O5 N1 C2 9.5(3) 2_666
Ni2 O5 N1 C2 -160.4(2) 2_666
Ni5 O5 N1 Ni3 146.96(17) 2_666
Ni2 O5 N1 Ni3 -22.9(4) 2_666
Ni5 O5 N1 Ni4 -108.56(16) 2_666
Ni2 O5 N1 Ni4 81.5(2) 2_666
Ni6 O6 N4 C8 3.1(3) 2_666
Ni1 O6 N4 C8 178.9(2) 2_666
Ni6 O6 N4 Ni4 167.56(17) 2_666
Ni1 O6 N4 Ni4 -16.6(4) 2_666
Ni4 O3 N7 C15 141.5(3) .
Ni3 O3 N7 C15 -109.0(3) .
Ni4 O3 N7 Ni7 -33.9(3) .
Ni3 O3 N7 Ni7 75.6(3) .
O8 Ni7 N7 C15 -170.8(3) 2_666
N8 Ni7 N7 C15 4.5(3) .
O8 Ni7 N7 O3 4.6(3) 2_666
N8 Ni7 N7 O3 179.8(3) .
N7 Ni7 N8 C19 178.7(4) .
N17 Ni7 N8 C19 -0.8(4) 2_666
N7 Ni7 N8 C14 -3.7(3) .
N17 Ni7 N8 C14 176.7(3) 2_666
Ni3 O2 N10 C20 146.9(3) .
Ni2 O2 N10 C20 -102.5(3) .
Ni3 O2 N10 Ni8 -33.4(3) .
Ni2 O2 N10 Ni8 77.1(3) .
O7 Ni8 N10 C20 -175.1(3) 2_666
N12 Ni8 N10 C20 1.4(3) .
O7 Ni8 N10 O2 5.3(3) 2_666
N12 Ni8 N10 O2 -178.2(3) .
Ni8 O7 N13 C26 8.2(3) 2_666
Ni3 O7 N13 C26 -152.0(2) 2_666
Ni8 O7 N13 Ni2 142.60(18) 2_666
Ni3 O7 N13 Ni2 -17.6(4) 2_666
Ni8 O7 N13 Ni3 -114.59(15) 2_666
Ni3 O7 N13 Ni3 85.2(2) 2_666
Ni7 O8 N16 C32 2.7(3) 2_666
Ni4 O8 N16 C32 -148.2(2) 2_666
Ni7 O8 N16 Ni1 144.6(2) 2_666
Ni4 O8 N16 Ni1 -6.3(4) 2_666
Ni7 O8 N16 Ni2 -119.86(15) 2_666
Ni4 O8 N16 Ni2 89.2(2) 2_666
Ni2 O1 N19 C38 155.7(3) .
Ni1 O1 N19 C38 -95.9(3) .
Ni2 O1 N19 Ni5 -29.3(3) .
Ni1 O1 N19 Ni5 79.1(2) .
O5 Ni5 N19 C38 -179.1(3) 2_666
N21 Ni5 N19 C38 -1.2(3) .
O5 Ni5 N19 O1 6.0(3) 2_666
N21 Ni5 N19 O1 -176.2(3) .
N19 Ni5 N21 C40 179.7(4) .
N2 Ni5 N21 C40 3.6(4) 2_666
N19 Ni5 N21 C39 1.5(3) .
N2 Ni5 N21 C39 -174.6(3) 2_666
Ni1 O9 N22 C44 171.7(3) .
Ni1 O9 N22 Ni6 -9.7(4) .
O6 Ni6 N22 C44 -177.2(3) 2_666
N24 Ni6 N22 C44 -0.5(3) .
O6 Ni6 N22 O9 4.2(3) 2_666
N24 Ni6 N22 O9 -179.1(3) .
N5 Ni6 N24 C46 5.5(4) 2_666
N22 Ni6 N24 C46 -178.5(4) .
N5 Ni6 N24 C45 -177.4(3) 2_666
N22 Ni6 N24 C45 -1.4(3) .
Ni5 N2 C2 N1 0.0(4) 2_666
Ni5 N2 C2 C3 177.5(3) 2_666
O5 N1 C2 N2 -6.1(4) .
Ni3 N1 C2 N2 -151.2(3) .
Ni4 N1 C2 N2 105.1(3) .
O5 N1 C2 C3 176.1(3) .
Ni3 N1 C2 C3 31.1(3) .
Ni4 N1 C2 C3 -72.6(3) .
C4 N3 C3 C7 -2.7(5) .
Ni3 N3 C3 C7 177.3(3) .
C4 N3 C3 C2 174.8(3) .
Ni3 N3 C3 C2 -5.1(4) .
N2 C2 C3 N3 164.7(3) .
N1 C2 C3 N3 -17.7(4) .
N2 C2 C3 C7 -17.8(6) .
N1 C2 C3 C7 159.9(3) .
C3 N3 C4 C5 1.3(5) .
Ni3 N3 C4 C5 -178.8(3) .
N3 C4 C5 C6 0.7(6) .
C4 C5 C6 C7 -1.2(6) .
C5 C6 C7 C3 -0.2(6) .
N3 C3 C7 C6 2.2(5) .
C2 C3 C7 C6 -175.2(3) .
O6 N4 C8 N5 -1.7(5) .
Ni4 N4 C8 N5 -168.6(3) .
O6 N4 C8 C9 -177.8(3) .
Ni4 N4 C8 C9 15.3(4) .
Ni6 N5 C8 N4 -0.4(4) 2_666
Ni6 N5 C8 C9 175.2(3) 2_666
C10 N6 C9 C13 -2.1(5) .
Ni4 N6 C9 C13 -176.2(3) .
C10 N6 C9 C8 175.6(3) .
Ni4 N6 C9 C8 1.5(4) .
N4 C8 C9 N6 -10.8(5) .
N5 C8 C9 N6 173.3(4) .
N4 C8 C9 C13 166.9(4) .
N5 C8 C9 C13 -9.0(6) .
C9 N6 C10 C11 1.3(5) .
Ni4 N6 C10 C11 174.5(3) .
N6 C10 C11 C12 0.0(6) .
C10 C11 C12 C13 -0.6(6) .
N6 C9 C13 C12 1.5(6) .
C8 C9 C13 C12 -176.0(4) .
C11 C12 C13 C9 -0.1(6) .
C19 N8 C14 C16 0.3(5) .
Ni7 N8 C14 C16 -177.6(3) .
C19 N8 C14 C15 -179.6(3) .
Ni7 N8 C14 C15 2.5(4) .
O3 N7 C15 N9 -0.8(5) .
Ni7 N7 C15 N9 175.0(3) .
O3 N7 C15 C14 -179.8(3) .
Ni7 N7 C15 C14 -4.1(4) .
N8 C14 C15 N7 0.8(4) .
C16 C14 C15 N7 -179.0(4) .
N8 C14 C15 N9 -178.2(3) .
C16 C14 C15 N9 1.9(6) .
N8 C14 C16 C17 -0.1(6) .
C15 C14 C16 C17 179.8(4) .
C14 C16 C17 C18 -0.3(6) .
C16 C17 C18 C19 0.5(7) .
C14 N8 C19 C18 0.0(6) .
Ni7 N8 C19 C18 177.4(3) .
C17 C18 C19 N8 -0.3(7) .
O2 N10 C20 N11 1.4(5) .
Ni8 N10 C20 N11 -178.2(3) .
O2 N10 C20 C21 178.6(3) .
Ni8 N10 C20 C21 -1.0(4) .
C22 N12 C21 C25 -1.5(5) .
Ni8 N12 C21 C25 -179.7(3) .
C22 N12 C21 C20 179.6(3) .
Ni8 N12 C21 C20 1.3(4) .
N10 C20 C21 N12 -0.3(4) .
N11 C20 C21 N12 177.0(3) .
N10 C20 C21 C25 -179.2(4) .
N11 C20 C21 C25 -1.9(6) .
C21 N12 C22 C23 1.2(6) .
Ni8 N12 C22 C23 179.1(3) .
N12 C22 C23 C24 -0.2(6) .
C22 C23 C24 C25 -0.5(6) .
C23 C24 C25 C21 0.2(6) .
N12 C21 C25 C24 0.8(6) .
C20 C21 C25 C24 179.6(4) .
Ni8 N14 C26 N13 0.9(4) 2_666
Ni8 N14 C26 C27 179.5(3) 2_666
O7 N13 C26 N14 -5.8(4) .
Ni2 N13 C26 N14 -149.4(3) .
Ni3 N13 C26 N14 106.6(3) .
O7 N13 C26 C27 175.4(3) .
Ni2 N13 C26 C27 31.8(3) .
Ni3 N13 C26 C27 -72.2(3) .
C28 N15 C27 C31 -1.4(5) .
Ni2 N15 C27 C31 175.3(3) .
C28 N15 C27 C26 175.8(3) .
Ni2 N15 C27 C26 -7.5(4) .
N14 C26 C27 N15 164.0(3) .
N13 C26 C27 N15 -17.2(4) .
N14 C26 C27 C31 -18.8(6) .
N13 C26 C27 C31 159.9(3) .
C27 N15 C28 C29 0.8(5) .
Ni2 N15 C28 C29 -175.4(3) .
N15 C28 C29 C30 0.8(6) .
C28 C29 C30 C31 -1.8(6) .
N15 C27 C31 C30 0.3(5) .
C26 C27 C31 C30 -176.6(3) .
C29 C30 C31 C27 1.3(6) .
Ni7 N17 C32 N16 0.7(4) 2_666
Ni7 N17 C32 C33 -178.6(3) 2_666
O8 N16 C32 N17 -2.2(5) .
Ni1 N16 C32 N17 -152.1(3) .
Ni2 N16 C32 N17 104.1(3) .
O8 N16 C32 C33 177.2(3) .
Ni1 N16 C32 C33 27.3(4) .
Ni2 N16 C32 C33 -76.5(4) .
C34 N18 C33 C37 0.3(6) .
Ni1 N18 C33 C37 173.2(3) .
C34 N18 C33 C32 179.0(3) .
Ni1 N18 C33 C32 -8.1(4) .
N17 C32 C33 N18 166.0(3) .
N16 C32 C33 N18 -13.4(5) .
N17 C32 C33 C37 -15.3(6) .
N16 C32 C33 C37 165.3(4) .
C33 N18 C34 C35 -0.4(6) .
Ni1 N18 C34 C35 -172.4(3) .
N18 C34 C35 C36 0.4(7) .
C34 C35 C36 C37 -0.3(7) .
N18 C33 C37 C36 -0.1(6) .
C32 C33 C37 C36 -178.7(4) .
C35 C36 C37 C33 0.2(6) .
O1 N19 C38 N20 -5.8(5) .
Ni5 N19 C38 N20 179.0(3) .
O1 N19 C38 C39 175.9(3) .
Ni5 N19 C38 C39 0.7(4) .
C40 N21 C39 C43 -1.1(6) .
Ni5 N21 C39 C43 177.3(3) .
C40 N21 C39 C38 -179.9(3) .
Ni5 N21 C39 C38 -1.6(4) .
N19 C38 C39 N21 0.6(4) .
N20 C38 C39 N21 -177.7(3) .
N19 C38 C39 C43 -178.2(4) .
N20 C38 C39 C43 3.4(6) .
C39 N21 C40 C41 1.0(6) .
Ni5 N21 C40 C41 -177.1(3) .
N21 C40 C41 C42 -0.6(7) .
C40 C41 C42 C43 0.2(7) .
N21 C39 C43 C42 0.8(6) .
C38 C39 C43 C42 179.5(4) .
C41 C42 C43 C39 -0.3(7) .
O9 N22 C44 N23 -2.3(6) .
Ni6 N22 C44 N23 178.9(3) .
O9 N22 C44 C45 -179.1(3) .
Ni6 N22 C44 C45 2.1(5) .
C46 N24 C45 C49 1.5(7) .
Ni6 N24 C45 C49 -175.9(4) .
C46 N24 C45 C44 -179.8(4) .
Ni6 N24 C45 C44 2.8(5) .
N22 C44 C45 N24 -3.2(5) .
N23 C44 C45 N24 180.0(4) .
N22 C44 C45 C49 175.4(4) .
N23 C44 C45 C49 -1.4(7) .
C45 N24 C46 C47 -0.1(8) .
Ni6 N24 C46 C47 176.8(5) .
N24 C46 C47 C48 -0.5(10) .
C46 C47 C48 C49 -0.2(11) .
N24 C45 C49 C48 -2.2(8) .
C44 C45 C49 C48 179.3(5) .
C47 C48 C49 C45 1.5(10) .
