#------------------------------------------------------------------------------
#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/48/7114889.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_7114889
loop_
_publ_author_name
'Nichols, Peter J.'
'Raston, Colin L.'
'Steed, Jonathan W.'
_publ_section_title
;
 Engineering of porous π-stacked solids using mechanochemistry
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1062
_journal_paper_doi               10.1039/b103411c
_journal_year                    2001
_chemical_formula_sum            'C212 H239 N26 Na Ni4 O79.5 S8'
_chemical_formula_weight         4937.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.440(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   51.7470(8)
_cell_length_b                   14.8734(3)
_cell_length_c                   30.5036(6)
_cell_measurement_temperature    123(2)
_cell_volume                     22926.0(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'XSeed (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi+omega frames to complete'
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33241
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.9076
_exptl_absorpt_correction_T_min  0.8659
_exptl_absorpt_correction_type   Scalepack
_exptl_absorpt_process_details   'Otwinowski & Minor, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           block
_refine_ls_number_parameters     1652
_refine_ls_number_reflns         19118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1231P)²+27.4186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2263
_reflns_number_gt                11328
_reflns_number_total             19118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103411c.txt
_cod_data_source_block           js09
_cod_depositor_comments
;

2023-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         2468.80
_cod_original_formula_units_Z            8
_cod_original_cell_volume        22926.0(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C106 H119.50 N13 Na0.50 Ni2 O39.75 S4'
_cod_database_code               7114889
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.196203(12) 0.97803(4) 0.01941(2) 0.0369(2) Uani 1 1 d . . .
Na1 Na 0.0000 0.16614(17) 0.2500 0.0359(7) Uani 1 2 d S . .
O1 O 0.04001(8) 0.1529(3) 0.22620(14) 0.0550(11) Uani 1 1 d . . .
N1 N 0.21828(8) 1.0657(3) 0.06578(16) 0.0394(11) Uani 1 1 d . . .
C1 C 0.21624(11) 1.0847(4) 0.1076(2) 0.0473(15) Uani 1 1 d . . .
H1 H 0.2022 1.0581 0.1185 0.057 Uiso 1 1 calc R . .
Ni2 Ni 0.078757(13) 0.67177(4) 0.15202(2) 0.0344(2) Uani 1 1 d . . .
O2 O 0.01699(7) 0.0615(3) 0.30928(14) 0.0525(10) Uani 1 1 d . . .
N2 N 0.22191(8) 1.0301(3) -0.01876(17) 0.0391(11) Uani 1 1 d . . .
C2 C 0.23337(11) 1.1405(4) 0.1356(2) 0.0561(17) Uani 1 1 d . . .
H2 H 0.2310 1.1522 0.1651 0.067 Uiso 1 1 calc R . .
N3 N 0.22174(8) 0.8705(3) 0.04410(16) 0.0409(11) Uani 1 1 d . . .
C3 C 0.25390(11) 1.1793(4) 0.1208(2) 0.0582(18) Uani 1 1 d . . .
H3 H 0.2660 1.2174 0.1400 0.070 Uiso 1 1 calc R . .
N4 N 0.18075(8) 0.8765(3) -0.02689(16) 0.0407(11) Uani 1 1 d . . .
C4 C 0.25687(10) 1.1622(4) 0.0768(2) 0.0437(15) Uani 1 1 d . . .
N5 N 0.16586(8) 1.0690(3) -0.00596(16) 0.0366(11) Uani 1 1 d . . .
C5 C 0.27766(10) 1.1996(4) 0.0591(2) 0.0490(16) Uani 1 1 d . . .
H5 H 0.2902 1.2384 0.0772 0.059 Uiso 1 1 calc R . .
N6 N 0.17024(8) 0.9489(3) 0.06030(16) 0.0399(11) Uani 1 1 d . . .
C6 C 0.27989(11) 1.1807(4) 0.0168(2) 0.0504(17) Uani 1 1 d . . .
H6 H 0.2942 1.2051 0.0057 0.061 Uiso 1 1 calc R . .
N7 N 0.10915(9) 0.6050(3) 0.12942(16) 0.0442(12) Uani 1 1 d . . .
C7 C 0.26095(10) 1.1242(4) -0.0118(2) 0.0424(14) Uani 1 1 d . . .
N8 N 0.08177(9) 0.7526(3) 0.09788(16) 0.0446(12) Uani 1 1 d . . .
C8 C 0.26095(11) 1.1052(4) -0.0565(2) 0.0476(15) Uani 1 1 d . . .
H8 H 0.2744 1.1296 -0.0697 0.057 Uiso 1 1 calc R . .
N9 N 0.10679(9) 0.7514(3) 0.19554(14) 0.0384(11) Uani 1 1 d . . .
C9 C 0.24190(11) 1.0520(4) -0.0816(2) 0.0488(15) Uani 1 1 d . . .
H9 H 0.2416 1.0405 -0.1123 0.059 Uiso 1 1 calc R . .
N10 N 0.05344(8) 0.7579(3) 0.17769(14) 0.0348(10) Uani 1 1 d . . .
C10 C 0.22271(11) 1.0150(4) -0.0609(2) 0.0460(15) Uani 1 1 d . . .
H10 H 0.2096 0.9770 -0.0782 0.055 Uiso 1 1 calc R . .
N11 N 0.04811(8) 0.5944(3) 0.11440(15) 0.0345(10) Uani 1 1 d . . .
C11 C 0.24053(10) 1.0859(3) 0.0058(2) 0.0394(14) Uani 1 1 d . . .
N12 N 0.07641(8) 0.5708(3) 0.19778(15) 0.0387(11) Uani 1 1 d . . .
C12 C 0.23870(10) 1.1051(3) 0.0511(2) 0.0404(14) Uani 1 1 d . . .
N13 N -0.01806(8) 0.3078(3) 0.20968(15) 0.0365(11) Uani 1 1 d . . .
C13 C 0.24192(10) 0.8682(4) 0.0797(2) 0.0437(14) Uani 1 1 d . . .
H13 H 0.2470 0.9223 0.0958 0.052 Uiso 1 1 calc R . .
C14 C 0.25599(11) 0.7893(4) 0.0942(2) 0.0539(17) Uani 1 1 d . . .
H14 H 0.2701 0.7901 0.1199 0.065 Uiso 1 1 calc R . .
C15 C 0.24897(11) 0.7104(4) 0.0707(2) 0.0542(17) Uani 1 1 d . . .
H15 H 0.2582 0.6562 0.0803 0.065 Uiso 1 1 calc R . .
C16 C 0.22819(10) 0.7107(4) 0.0326(2) 0.0442(15) Uani 1 1 d . . .
C17 C 0.22007(11) 0.6324(4) 0.0056(2) 0.0524(17) Uani 1 1 d . . .
H17 H 0.2291 0.5771 0.0136 0.063 Uiso 1 1 calc R . .
C18 C 0.20006(11) 0.6355(4) -0.0306(2) 0.0500(16) Uani 1 1 d . . .
H18 H 0.1952 0.5827 -0.0480 0.060 Uiso 1 1 calc R . .
C19 C 0.18591(10) 0.7181(4) -0.0434(2) 0.0438(15) Uani 1 1 d . . .
C20 C 0.16477(11) 0.7264(4) -0.0803(2) 0.0512(16) Uani 1 1 d . . .
H20 H 0.1592 0.6761 -0.0992 0.061 Uiso 1 1 calc R . .
C21 C 0.15219(10) 0.8070(4) -0.0892(2) 0.0447(15) Uani 1 1 d . . .
H21 H 0.1377 0.8130 -0.1141 0.054 Uiso 1 1 calc R . .
C22 C 0.16075(10) 0.8807(4) -0.0615(2) 0.0412(14) Uani 1 1 d . . .
H22 H 0.1517 0.9362 -0.0679 0.049 Uiso 1 1 calc R . .
C23 C 0.19345(10) 0.7956(4) -0.0171(2) 0.0401(14) Uani 1 1 d . . .
C24 C 0.21500(10) 0.7923(4) 0.0211(2) 0.0376(13) Uani 1 1 d . . .
C25 C 0.16356(10) 1.1275(3) -0.0394(2) 0.0402(14) Uani 1 1 d . . .
H25 H 0.1774 1.1307 -0.0553 0.048 Uiso 1 1 calc R . .
C26 C 0.14197(11) 1.1846(4) -0.0522(2) 0.0460(15) Uani 1 1 d . . .
H26 H 0.1410 1.2244 -0.0769 0.055 Uiso 1 1 calc R . .
C27 C 0.12228(11) 1.1824(4) -0.0290(2) 0.0477(16) Uani 1 1 d . . .
H27 H 0.1074 1.2210 -0.0376 0.057 Uiso 1 1 calc R . .
C28 C 0.12378(10) 1.1233(4) 0.0076(2) 0.0404(14) Uani 1 1 d . . .
C29 C 0.10443(11) 1.1155(4) 0.0342(2) 0.0497(16) Uani 1 1 d . . .
H29 H 0.0888 1.1511 0.0269 0.060 Uiso 1 1 calc R . .
C30 C 0.10757(10) 1.0598(4) 0.0693(2) 0.0501(16) Uani 1 1 d . . .
H30 H 0.0947 1.0595 0.0873 0.060 Uiso 1 1 calc R . .
C31 C 0.12987(10) 1.0002(4) 0.0806(2) 0.0442(15) Uani 1 1 d . . .
C32 C 0.13415(12) 0.9394(4) 0.1159(2) 0.0544(17) Uani 1 1 d . . .
H32 H 0.1222 0.9368 0.1356 0.065 Uiso 1 1 calc R . .
C33 C 0.15543(12) 0.8834(5) 0.1224(2) 0.0568(17) Uani 1 1 d . . .
H33 H 0.1582 0.8407 0.1461 0.068 Uiso 1 1 calc R . .
C34 C 0.17303(10) 0.8894(4) 0.0940(2) 0.0486(16) Uani 1 1 d . . .
H34 H 0.1877 0.8495 0.0986 0.058 Uiso 1 1 calc R . .
C35 C 0.14882(10) 1.0032(3) 0.05367(19) 0.0379(13) Uani 1 1 d . . .
C36 C 0.14610(9) 1.0671(3) 0.01730(19) 0.0370(13) Uani 1 1 d . . .
C37 C 0.12358(11) 0.5352(4) 0.1463(2) 0.0528(16) Uani 1 1 d . . .
H37 H 0.1180 0.5021 0.1693 0.063 Uiso 1 1 calc R . .
C38 C 0.14608(12) 0.5063(5) 0.1333(3) 0.0624(19) Uani 1 1 d . . .
H38 H 0.1559 0.4564 0.1476 0.075 Uiso 1 1 calc R . .
C39 C 0.15373(14) 0.5491(5) 0.1006(3) 0.074(2) Uani 1 1 d . . .
H39 H 0.1693 0.5300 0.0916 0.089 Uiso 1 1 calc R . .
C40 C 0.13934(13) 0.6230(5) 0.0785(2) 0.063(2) Uani 1 1 d . . .
C41 C 0.14556(19) 0.6727(6) 0.0433(3) 0.093(3) Uani 1 1 d . . .
H41 H 0.1607 0.6564 0.0322 0.112 Uiso 1 1 calc R . .
C42 C 0.13080(17) 0.7427(6) 0.0248(3) 0.078(3) Uani 1 1 d . . .
H42 H 0.1353 0.7724 -0.0002 0.094 Uiso 1 1 calc R . .
C43 C 0.10833(16) 0.7745(5) 0.0415(2) 0.068(2) Uani 1 1 d . . .
C44 C 0.09197(17) 0.8430(6) 0.0241(2) 0.072(2) Uani 1 1 d . . .
H44 H 0.0950 0.8734 -0.0017 0.086 Uiso 1 1 calc R . .
C45 C 0.07132(15) 0.8700(4) 0.0423(2) 0.068(2) Uani 1 1 d . . .
H45 H 0.0603 0.9188 0.0300 0.082 Uiso 1 1 calc R . .
C46 C 0.06692(14) 0.8212(4) 0.0812(2) 0.0566(17) Uani 1 1 d . . .
H46 H 0.0530 0.8393 0.0950 0.068 Uiso 1 1 calc R . .
C47 C 0.10179(12) 0.7273(4) 0.0781(2) 0.0509(16) Uani 1 1 d . . .
C48 C 0.11682(12) 0.6514(4) 0.0961(2) 0.0505(16) Uani 1 1 d . . .
C49 C 0.13287(11) 0.7473(4) 0.2045(2) 0.0493(15) Uani 1 1 d . . .
H49 H 0.1409 0.6989 0.1922 0.059 Uiso 1 1 calc R . .
C50 C 0.14907(12) 0.8089(5) 0.2307(2) 0.0608(18) Uani 1 1 d . . .
H50 H 0.1678 0.8030 0.2359 0.073 Uiso 1 1 calc R . .
C51 C 0.13778(13) 0.8795(4) 0.2491(2) 0.0576(17) Uani 1 1 d . . .
H51 H 0.1487 0.9237 0.2666 0.069 Uiso 1 1 calc R . .
C52 C 0.11024(11) 0.8855(4) 0.24211(18) 0.0427(14) Uani 1 1 d . . .
C53 C 0.09679(13) 0.9520(4) 0.2613(2) 0.0521(16) Uani 1 1 d . . .
H53 H 0.1067 0.9962 0.2803 0.062 Uiso 1 1 calc R . .
C54 C 0.07012(14) 0.9546(4) 0.2532(2) 0.0514(16) Uani 1 1 d . . .
H54 H 0.0616 1.0002 0.2666 0.062 Uiso 1 1 calc R . .
C55 C 0.05450(11) 0.8889(4) 0.22443(18) 0.0403(14) Uani 1 1 d . . .
C56 C 0.02641(13) 0.8894(4) 0.2148(2) 0.0537(16) Uani 1 1 d . . .
H56 H 0.0170 0.9347 0.2269 0.064 Uiso 1 1 calc R . .
C57 C 0.01320(12) 0.8241(4) 0.1882(2) 0.0565(17) Uani 1 1 d . . .
H57 H -0.0056 0.8225 0.1818 0.068 Uiso 1 1 calc R . .
C58 C 0.02756(11) 0.7585(4) 0.1700(2) 0.0489(15) Uani 1 1 d . . .
H58 H 0.0181 0.7129 0.1515 0.059 Uiso 1 1 calc R . .
C59 C 0.06695(11) 0.8220(3) 0.20549(18) 0.0350(13) Uani 1 1 d . . .
C60 C 0.09525(11) 0.8189(3) 0.21401(18) 0.0382(13) Uani 1 1 d . . .
C61 C 0.03329(10) 0.6106(4) 0.07384(19) 0.0375(13) Uani 1 1 d . . .
H61 H 0.0364 0.6637 0.0585 0.045 Uiso 1 1 calc R . .
C62 C 0.01330(10) 0.5520(4) 0.05310(19) 0.0386(13) Uani 1 1 d . . .
H62 H 0.0025 0.5669 0.0248 0.046 Uiso 1 1 calc R . .
C63 C 0.00937(10) 0.4733(4) 0.07366(19) 0.0397(14) Uani 1 1 d . . .
H63 H -0.0040 0.4326 0.0596 0.048 Uiso 1 1 calc R . .
C64 C 0.02521(10) 0.4532(3) 0.11561(18) 0.0335(13) Uani 1 1 d . . .
C65 C 0.02347(10) 0.3710(4) 0.1399(2) 0.0402(14) Uani 1 1 d . . .
H65 H 0.0116 0.3253 0.1262 0.048 Uiso 1 1 calc R . .
C66 C 0.03811(11) 0.3576(4) 0.1809(2) 0.0434(15) Uani 1 1 d . . .
H66 H 0.0365 0.3024 0.1958 0.052 Uiso 1 1 calc R . .
C67 C 0.05627(10) 0.4247(4) 0.20304(18) 0.0361(13) Uani 1 1 d . . .
C68 C 0.07094(12) 0.4164(4) 0.2472(2) 0.0503(16) Uani 1 1 d . . .
H68 H 0.0694 0.3640 0.2642 0.060 Uiso 1 1 calc R . .
C69 C 0.08776(12) 0.4853(4) 0.2657(2) 0.0512(16) Uani 1 1 d . . .
H69 H 0.0975 0.4814 0.2958 0.061 Uiso 1 1 calc R . .
C70 C 0.09020(11) 0.5595(4) 0.2400(2) 0.0459(15) Uani 1 1 d . . .
H70 H 0.1023 0.6052 0.2528 0.055 Uiso 1 1 calc R . .
C71 C 0.05941(10) 0.5039(3) 0.18029(18) 0.0325(12) Uani 1 1 d . . .
C72 C 0.04390(9) 0.5175(3) 0.13596(18) 0.0328(13) Uani 1 1 d . . .
C73 C -0.03416(10) 0.3094(4) 0.1696(2) 0.0400(14) Uani 1 1 d . . .
H73 H -0.0406 0.2535 0.1566 0.048 Uiso 1 1 calc R . .
C74 C -0.04235(10) 0.3876(4) 0.1452(2) 0.0435(14) Uani 1 1 d . . .
H74 H -0.0538 0.3847 0.1163 0.052 Uiso 1 1 calc R . .
C75 C -0.03340(10) 0.4686(4) 0.1641(2) 0.0416(14) Uani 1 1 d . . .
H75 H -0.0384 0.5228 0.1481 0.050 Uiso 1 1 calc R . .
C76 C -0.01675(10) 0.4716(3) 0.20726(19) 0.0350(13) Uani 1 1 d . . .
C77 C -0.00796(10) 0.5534(4) 0.22941(19) 0.0451(14) Uani 1 1 d . . .
H77 H -0.0134 0.6089 0.2150 0.054 Uiso 1 1 calc R . .
C78 C -0.00893(9) 0.3890(3) 0.22877(18) 0.0351(13) Uani 1 1 d . . .
S1A S 0.08724(3) 0.96629(9) -0.11174(5) 0.0428(4) Uani 1 1 d . . .
O1A O 0.03161(7) 1.3138(2) -0.11555(13) 0.0458(10) Uani 1 1 d . . .
H1A H 0.0207 1.3119 -0.0988 0.055 Uiso 1 1 calc R . .
C1A C 0.04566(10) 1.2346(3) -0.11177(19) 0.0372(13) Uani 1 1 d . . .
O2A O 0.0846(2) 0.9173(4) -0.0743(2) 0.053(3) Uani 0.636(16) 1 d P A 1
C2A C 0.06498(10) 1.2243(3) -0.13729(18) 0.0381(13) Uani 1 1 d . A .
O3A O 0.1132(2) 0.9839(10) -0.1188(5) 0.063(4) Uani 0.636(16) 1 d P A 1
C3A C 0.07784(10) 1.1418(4) -0.13590(17) 0.0372(13) Uani 1 1 d . . .
H3A H 0.0908 1.1334 -0.1533 0.045 Uiso 1 1 calc R A .
O4A O 0.07018(12) 0.9254(5) -0.1541(3) 0.041(3) Uani 0.636(16) 1 d P A 1
C4A C 0.07211(10) 1.0720(3) -0.10967(18) 0.0352(13) Uani 1 1 d . A .
O5A O 0.1064(4) 0.9704(19) -0.1386(7) 0.052(6) Uani 0.364(16) 1 d P A 2
C5A C 0.05348(9) 1.0845(3) -0.08341(18) 0.0345(13) Uani 1 1 d . . .
H5A H 0.0500 1.0369 -0.0648 0.041 Uiso 1 1 calc R A .
O6A O 0.0687(2) 0.8986(7) -0.1199(7) 0.059(7) Uani 0.364(16) 1 d P A 2
C6A C 0.03986(9) 1.1654(3) -0.08388(18) 0.0329(12) Uani 1 1 d . A .
O7A O 0.1050(3) 0.9505(9) -0.0609(5) 0.057(5) Uani 0.364(16) 1 d P A 2
C7A C 0.01943(10) 1.1772(4) -0.05587(18) 0.0372(13) Uani 1 1 d . . .
H7A1 H 0.0082 1.1226 -0.0587 0.045 Uiso 1 1 calc R A .
H7A2 H 0.0079 1.2286 -0.0678 0.045 Uiso 1 1 calc R . .
S1B S 0.03648(3) 1.06316(10) 0.11156(5) 0.0457(4) Uani 1 1 d . . .
O1B O 0.04428(6) 1.3394(2) -0.02416(12) 0.0375(9) Uani 1 1 d . A .
H1B H 0.0544 1.3816 -0.0131 0.045 Uiso 1 1 calc R . .
C1B C 0.04448(9) 1.2746(3) 0.00778(19) 0.0347(13) Uani 1 1 d . . .
O2B O 0.01596(11) 1.0989(4) 0.13120(18) 0.0909(17) Uani 1 1 d . . .
C2B C 0.03124(9) 1.1937(3) -0.00675(18) 0.0302(12) Uani 1 1 d . A .
O3B O 0.02879(10) 0.9801(3) 0.08853(15) 0.0766(14) Uani 1 1 d . . .
C3B C 0.02956(9) 1.1299(3) 0.02522(19) 0.0363(13) Uani 1 1 d . . .
H3B H 0.0204 1.0753 0.0162 0.044 Uiso 1 1 calc R A .
O4B O 0.06099(9) 1.0575(4) 0.14379(17) 0.0946(18) Uani 1 1 d . . .
C4B C 0.04097(9) 1.1433(3) 0.07043(19) 0.0354(13) Uani 1 1 d . A .
C5B C 0.05501(9) 1.2218(4) 0.08382(19) 0.0368(13) Uani 1 1 d . . .
H5B H 0.0633 1.2301 0.1145 0.044 Uiso 1 1 calc R A .
C6B C 0.05705(9) 1.2885(3) 0.05264(19) 0.0357(13) Uani 1 1 d . A .
C7B C 0.07353(10) 1.3723(4) 0.0680(2) 0.0432(14) Uani 1 1 d . . .
H7B1 H 0.0631 1.4263 0.0563 0.052 Uiso 1 1 calc R A .
H7B2 H 0.0774 1.3753 0.1012 0.052 Uiso 1 1 calc R . .
S1C S 0.17333(3) 1.27351(11) 0.09095(6) 0.0539(4) Uani 1 1 d . . .
O1C O 0.07915(7) 1.4597(2) -0.01119(14) 0.0463(10) Uani 1 1 d . A .
H1C H 0.0807 1.5159 -0.0105 0.056 Uiso 1 1 calc R . .
C1C C 0.10105(10) 1.4224(4) 0.0141(2) 0.0444(15) Uani 1 1 d . . .
O2C O 0.16357(8) 1.1931(4) 0.10879(18) 0.0867(17) Uani 1 1 d . . .
C2C C 0.09948(10) 1.3735(4) 0.0523(2) 0.0382(14) Uani 1 1 d . A .
O3C O 0.18654(11) 1.3358(4) 0.1240(2) 0.135(3) Uani 1 1 d . . .
C3C C 0.12148(10) 1.3281(3) 0.0754(2) 0.0392(14) Uani 1 1 d . . .
H3C H 0.1204 1.2938 0.1012 0.047 Uiso 1 1 calc R A .
O4C O 0.18911(8) 1.2521(3) 0.05912(16) 0.0693(14) Uani 1 1 d . . .
C4C C 0.14517(10) 1.3321(4) 0.0612(2) 0.0412(14) Uani 1 1 d . A .
C5C C 0.14697(10) 1.3827(4) 0.0238(2) 0.0403(14) Uani 1 1 d . . .
H5C H 0.1634 1.3853 0.0147 0.048 Uiso 1 1 calc R A .
C6C C 0.12562(11) 1.4295(4) -0.0005(2) 0.0428(15) Uani 1 1 d . A .
C7C C 0.12776(11) 1.4858(4) -0.0406(2) 0.0482(15) Uani 1 1 d . . .
H7C1 H 0.1451 1.5170 -0.0342 0.058 Uiso 1 1 calc R A .
H7C2 H 0.1138 1.5324 -0.0451 0.058 Uiso 1 1 calc R . .
S1D S 0.17187(5) 1.3939(3) -0.17162(10) 0.0481(12) Uani 0.569(7) 1 d P A 2
O1D O 0.07854(6) 1.4097(2) -0.09160(13) 0.0438(9) Uani 1 1 d . A .
H1D H 0.0821 1.4336 -0.0660 0.053 Uiso 1 1 calc R . .
C1D C 0.10106(10) 1.3957(3) -0.10586(19) 0.0384(13) Uani 1 1 d . . .
S2D S 0.17102(10) 1.3190(5) -0.16517(18) 0.0567(19) Uani 0.431(7) 1 d P A 1
O2D O 0.1809(2) 1.3014(7) -0.1785(4) 0.059(3) Uani 0.569(7) 1 d P A 2
C2D C 0.12525(10) 1.4329(4) -0.0838(2) 0.0451(15) Uani 1 1 d . A .
O3D O 0.19251(15) 1.4496(6) -0.1433(3) 0.055(2) Uani 0.569(7) 1 d P A 2
C3D C 0.14690(11) 1.4208(5) -0.1033(2) 0.068(2) Uani 1 1 d . . .
H3D H 0.1634 1.4472 -0.0896 0.081 Uiso 1 1 calc R A .
O4D O 0.16039(14) 1.4366(6) -0.2135(2) 0.061(2) Uani 0.569(7) 1 d P A 2
C4D C 0.14501(12) 1.3717(6) -0.1417(2) 0.077(2) Uani 1 1 d . A .
O5D O 0.17680(19) 1.2241(8) -0.1553(4) 0.073(4) Uani 0.431(7) 1 d P A 1
C5D C 0.12125(12) 1.3304(4) -0.1621(2) 0.0534(16) Uani 1 1 d . . .
H5D H 0.1203 1.2944 -0.1881 0.064 Uiso 1 1 calc R A .
O6D O 0.1922(2) 1.3806(11) -0.1441(4) 0.072(4) Uani 0.431(7) 1 d P A 1
C6D C 0.09873(10) 1.3423(3) -0.14416(19) 0.0399(14) Uani 1 1 d . A .
O7D O 0.1626(2) 1.3358(9) -0.2126(4) 0.080(4) Uani 0.431(7) 1 d P A 1
C7D C 0.07262(11) 1.2996(4) -0.16556(19) 0.0431(14) Uani 1 1 d . . .
H7D1 H 0.0737 1.2754 -0.1953 0.052 Uiso 1 1 calc R A .
H7D2 H 0.0586 1.3461 -0.1703 0.052 Uiso 1 1 calc R . .
O1S O 0.10556(9) 0.3269(3) 0.34051(19) 0.0888(16) Uani 1 1 d . . .
O2S O 0.14685(16) 0.3804(6) 0.3039(3) 0.081(3) Uani 0.50 1 d P . .
O3S O 0.30939(18) 0.7954(8) 0.1938(4) 0.087(3) Uani 0.50 1 d P B 1
O4S O 0.27528(14) 0.9438(6) 0.1838(3) 0.072(3) Uani 0.50 1 d P . .
O5S O 0.22411(12) 0.8872(5) 0.1809(2) 0.0398(18) Uani 0.50 1 d P . .
O6S O 0.19831(11) 1.0033(4) 0.2265(2) 0.1094(19) Uani 1 1 d . . .
O7S O 0.19845(15) 0.8817(6) -0.1516(3) 0.063(2) Uani 0.50 1 d P . .
O8S O 0.21617(19) 1.1132(7) -0.1980(3) 0.082(3) Uani 0.50 1 d P . .
O9S O 0.06994(8) 1.6361(3) -0.01927(16) 0.0685(13) Uani 1 1 d . . .
O10S O -0.01987(7) 1.2840(3) 0.02465(15) 0.0608(11) Uani 1 1 d . . .
O11S O 0.03153(10) 0.8557(4) -0.0705(2) 0.121(2) Uani 1 1 d . . .
O12S O 0.08940(9) 0.1787(3) 0.28687(16) 0.0788(14) Uani 1 1 d . . .
O13S O 0.10355(9) 1.1471(3) 0.19870(18) 0.0879(16) Uani 1 1 d . . .
O14S O 0.09446(8) 0.7231(3) -0.07833(15) 0.0658(12) Uani 1 1 d . . .
O15S O 0.15571(11) 1.1122(4) 0.1866(2) 0.1049(18) Uani 1 1 d . . .
O16S O 0.17677(12) 1.2793(5) 0.2097(2) 0.134(2) Uani 1 1 d . . .
O17S O 0.12428(14) 1.3288(4) 0.2037(2) 0.126(2) Uani 1 1 d . . .
O18S O 0.15707(19) 0.9881(7) -0.1574(4) 0.059(3) Uani 0.50 1 d P C 2
O19S O 0.1995(3) 0.7146(9) 0.1596(5) 0.149(6) Uani 0.50 1 d P . .
O20S O 0.2653(3) 1.1422(12) -0.1840(5) 0.131(5) Uani 0.50 1 d P . .
O21S O 0.1922(3) 1.3680(9) -0.2742(4) 0.133(5) Uani 0.50 1 d P . .
O22S O 0.2241(3) 1.4298(11) 0.1703(5) 0.123(5) Uani 0.50 1 d P . .
O23S O 0.18675(15) 1.1378(6) -0.1414(3) 0.063(2) Uani 0.50 1 d P D 2
O24S O 0.1585(3) 1.0471(10) -0.1433(4) 0.095(4) Uani 0.50 1 d P E 1
O25S O 0.2254(4) 1.5033(11) 0.2288(6) 0.170(6) Uani 0.50 1 d P F 1
O26S O 0.2158(8) 0.561(4) 0.1361(15) 0.43(3) Uani 0.50 1 d P . .
O27S O 0.2506(8) 0.9078(11) -0.1679(13) 0.32(2) Uani 0.50 1 d P . .
O28S O 0.2342(4) 1.2523(9) -0.2514(6) 0.187(8) Uani 0.50 1 d P . .
O29S O 0.2319(4) 1.1217(16) 0.2742(16) 0.41(3) Uani 0.50 1 d P G 1
O30S O 0.1529(3) 1.5095(17) -0.2458(5) 0.218(10) Uani 0.50 1 d P H 1
O31S O 0.1997(3) 1.5522(10) -0.1324(5) 0.151(5) Uani 0.50 1 d P I 1
O32S O 0.1989(4) 1.4473(13) 0.2321(7) 0.079(5) Uiso 0.25 1 d P J 2
O33S O 0.2183(6) 1.1970(19) 0.2442(10) 0.131(9) Uiso 0.25 1 d P K 2
O34S O 0.3236(5) 0.7375(16) 0.2095(8) 0.093(6) Uiso 0.25 1 d P L 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N6 Ni1 N1 93.13(17) . .
N6 Ni1 N5 79.92(17) . .
N1 Ni1 N5 96.01(16) . .
N6 Ni1 N2 170.36(17) . .
N1 Ni1 N2 79.89(18) . .
N5 Ni1 N2 94.10(16) . .
N6 Ni1 N4 92.97(17) . .
N1 Ni1 N4 169.08(16) . .
N5 Ni1 N4 93.97(17) . .
N2 Ni1 N4 94.99(18) . .
N6 Ni1 N3 93.68(16) . .
N1 Ni1 N3 91.31(17) . .
N5 Ni1 N3 170.50(16) . .
N2 Ni1 N3 93.13(15) . .
N4 Ni1 N3 79.27(18) . .
O1 Na1 O1 170.4(2) 2 .
O1 Na1 O2 88.54(14) 2 2
O1 Na1 O2 85.24(14) . 2
O1 Na1 O2 85.24(14) 2 .
O1 Na1 O2 88.54(14) . .
O2 Na1 O2 99.3(2) 2 .
O1 Na1 N13 100.28(14) 2 2
O1 Na1 N13 87.81(14) . 2
O2 Na1 N13 161.24(15) 2 2
O2 Na1 N13 97.90(14) . 2
O1 Na1 N13 87.81(14) 2 .
O1 Na1 N13 100.28(14) . .
O2 Na1 N13 97.90(14) 2 .
O2 Na1 N13 161.24(15) . .
N13 Na1 N13 66.2(2) 2 .
C1 N1 C12 116.7(5) . .
C1 N1 Ni1 129.8(4) . .
C12 N1 Ni1 113.4(4) . .
N1 C1 C2 123.5(5) . .
N12 Ni2 N8 168.93(18) . .
N12 Ni2 N11 79.83(18) . .
N8 Ni2 N11 93.45(17) . .
N12 Ni2 N7 91.99(18) . .
N8 Ni2 N7 79.79(19) . .
N11 Ni2 N7 95.32(16) . .
N12 Ni2 N10 93.40(16) . .
N8 Ni2 N10 95.91(18) . .
N11 Ni2 N10 94.58(16) . .
N7 Ni2 N10 169.42(17) . .
N12 Ni2 N9 96.61(17) . .
N8 Ni2 N9 90.93(16) . .
N11 Ni2 N9 173.19(16) . .
N7 Ni2 N9 90.58(17) . .
N10 Ni2 N9 79.77(17) . .
C10 N2 C11 118.1(5) . .
C10 N2 Ni1 129.7(4) . .
C11 N2 Ni1 112.2(4) . .
C3 C2 C1 119.5(6) . .
C13 N3 C24 117.7(5) . .
C13 N3 Ni1 129.1(4) . .
C24 N3 Ni1 113.1(4) . .
C2 C3 C4 119.4(6) . .
C22 N4 C23 118.3(5) . .
C22 N4 Ni1 128.8(4) . .
C23 N4 Ni1 112.8(4) . .
C12 C4 C3 116.9(5) . .
C12 C4 C5 120.5(6) . .
C3 C4 C5 122.7(6) . .
C25 N5 C36 117.4(4) . .
C25 N5 Ni1 130.2(3) . .
C36 N5 Ni1 112.4(4) . .
C6 C5 C4 120.7(6) . .
C34 N6 C35 117.3(5) . .
C34 N6 Ni1 128.6(3) . .
C35 N6 Ni1 113.8(4) . .
C5 C6 C7 120.9(5) . .
C37 N7 C48 117.5(5) . .
C37 N7 Ni2 130.3(4) . .
C48 N7 Ni2 111.5(4) . .
C8 C7 C11 116.7(5) . .
C8 C7 C6 124.7(5) . .
C11 C7 C6 118.7(6) . .
C46 N8 C47 118.9(6) . .
C46 N8 Ni2 128.3(4) . .
C47 N8 Ni2 112.8(4) . .
C9 C8 C7 121.0(5) . .
C49 N9 C60 118.1(5) . .
C49 N9 Ni2 129.8(4) . .
C60 N9 Ni2 112.0(3) . .
C8 C9 C10 118.2(6) . .
C58 N10 C59 118.3(4) . .
C58 N10 Ni2 129.3(4) . .
C59 N10 Ni2 112.4(3) . .
N2 C10 C9 123.3(6) . .
C61 N11 C72 118.8(4) . .
C61 N11 Ni2 129.0(4) . .
C72 N11 Ni2 112.3(3) . .
N2 C11 C7 122.6(5) . .
N2 C11 C12 117.6(5) . .
C7 C11 C12 119.8(5) . .
C70 N12 C71 116.8(5) . .
C70 N12 Ni2 129.9(4) . .
C71 N12 Ni2 113.1(3) . .
N1 C12 C4 124.0(6) . .
N1 C12 C11 116.5(5) . .
C4 C12 C11 119.4(5) . .
C73 N13 C78 117.7(5) . .
C73 N13 Na1 124.0(4) . .
C78 N13 Na1 118.0(3) . .
N3 C13 C14 122.8(6) . .
C15 C14 C13 119.1(6) . .
C14 C15 C16 119.8(5) . .
C24 C16 C15 117.1(6) . .
C24 C16 C17 119.6(6) . .
C15 C16 C17 123.4(5) . .
C18 C17 C16 121.5(5) . .
C17 C18 C19 120.6(6) . .
C20 C19 C23 117.4(5) . .
C20 C19 C18 123.9(6) . .
C23 C19 C18 118.7(6) . .
C21 C20 C19 119.7(6) . .
C20 C21 C22 119.6(6) . .
N4 C22 C21 122.9(5) . .
N4 C23 C19 122.1(5) . .
N4 C23 C24 117.4(5) . .
C19 C23 C24 120.5(5) . .
N3 C24 C16 123.6(5) . .
N3 C24 C23 117.3(5) . .
C16 C24 C23 119.1(5) . .
N5 C25 C26 123.5(5) . .
C27 C26 C25 119.0(6) . .
C26 C27 C28 120.5(5) . .
C36 C28 C27 116.1(5) . .
C36 C28 C29 118.6(6) . .
C27 C28 C29 125.3(5) . .
C30 C29 C28 121.9(5) . .
C29 C30 C31 121.9(5) . .
C32 C31 C35 117.3(5) . .
C32 C31 C30 125.1(5) . .
C35 C31 C30 117.7(6) . .
C33 C32 C31 120.1(5) . .
C32 C33 C34 119.3(6) . .
N6 C34 C33 122.9(5) . .
N6 C35 C31 123.1(5) . .
N6 C35 C36 116.7(4) . .
C31 C35 C36 120.2(5) . .
N5 C36 C28 123.5(5) . .
N5 C36 C35 117.0(4) . .
C28 C36 C35 119.5(5) . .
N7 C37 C38 125.2(7) . .
C39 C38 C37 118.6(7) . .
C38 C39 C40 121.7(6) . .
C41 C40 C39 126.3(7) . .
C41 C40 C48 117.9(8) . .
C39 C40 C48 115.7(6) . .
C42 C41 C40 122.0(8) . .
C41 C42 C43 122.2(7) . .
C44 C43 C47 116.3(7) . .
C44 C43 C42 126.1(7) . .
C47 C43 C42 117.5(8) . .
C43 C44 C45 122.6(7) . .
C44 C45 C46 117.4(7) . .
N8 C46 C45 121.6(7) . .
N8 C47 C48 117.3(5) . .
N8 C47 C43 123.0(7) . .
C48 C47 C43 119.7(6) . .
N7 C48 C47 118.2(5) . .
N7 C48 C40 121.2(6) . .
C47 C48 C40 120.6(6) . .
N9 C49 C50 123.9(6) . .
C49 C50 C51 119.0(6) . .
C50 C51 C52 119.6(6) . .
C51 C52 C53 124.1(5) . .
C51 C52 C60 116.9(5) . .
C53 C52 C60 119.0(5) . .
C54 C53 C52 121.5(6) . .
C53 C54 C55 120.7(5) . .
C59 C55 C56 117.9(5) . .
C59 C55 C54 119.6(5) . .
C56 C55 C54 122.5(5) . .
C57 C56 C55 118.8(5) . .
C56 C57 C58 119.5(6) . .
N10 C58 C57 122.7(6) . .
N10 C59 C55 122.8(5) . .
N10 C59 C60 117.3(4) . .
C55 C59 C60 119.9(5) . .
N9 C60 C52 122.4(5) . .
N9 C60 C59 118.3(5) . .
C52 C60 C59 119.3(5) . .
N11 C61 C62 122.1(5) . .
C63 C62 C61 119.8(5) . .
C62 C63 C64 119.3(5) . .
C63 C64 C72 118.1(5) . .
C63 C64 C65 124.2(5) . .
C72 C64 C65 117.6(5) . .
C66 C65 C64 121.6(5) . .
C65 C66 C67 121.3(5) . .
C71 C67 C68 117.1(5) . .
C71 C67 C66 119.2(5) . .
C68 C67 C66 123.7(5) . .
C69 C68 C67 119.3(5) . .
C70 C69 C68 119.3(6) . .
N12 C70 C69 123.5(6) . .
N12 C71 C67 123.9(5) . .
N12 C71 C72 116.9(5) . .
C67 C71 C72 119.2(5) . .
N11 C72 C64 121.7(5) . .
N11 C72 C71 117.4(5) . .
C64 C72 C71 120.9(5) . .
N13 C73 C74 124.5(5) . .
C75 C74 C73 118.0(5) . .
C74 C75 C76 120.3(5) . .
C75 C76 C78 117.5(5) . .
C75 C76 C77 122.8(5) . .
C78 C76 C77 119.7(5) . .
C77 C77 C76 120.9(3) 2 .
N13 C78 C76 121.9(5) . .
N13 C78 C78 118.8(3) . 2
C76 C78 C78 119.3(3) . 2
O6A S1A O2A 64.8(8) . .
O6A S1A O5A 118.4(11) . .
O2A S1A O5A 134.9(10) . .
O6A S1A O3A 138.4(8) . .
O2A S1A O3A 119.0(7) . .
O5A S1A O3A 26.8(9) . .
O6A S1A O4A 45.7(7) . .
O2A S1A O4A 110.3(4) . .
O5A S1A O4A 82.9(9) . .
O3A S1A O4A 109.6(6) . .
O6A S1A O7A 107.0(9) . .
O2A S1A O7A 44.0(5) . .
O5A S1A O7A 103.5(9) . .
O3A S1A O7A 79.4(7) . .
O4A S1A O7A 148.0(5) . .
O6A S1A C4A 111.1(5) . .
O2A S1A C4A 108.3(3) . .
O5A S1A C4A 110.7(11) . .
O3A S1A C4A 106.4(6) . .
O4A S1A C4A 101.8(3) . .
O7A S1A C4A 104.9(5) . .
O1A C1A C2A 118.3(5) . .
O1A C1A C6A 119.9(5) . .
C2A C1A C6A 121.7(5) . .
C3A C2A C1A 118.2(5) . .
C3A C2A C7D 119.1(5) . .
C1A C2A C7D 122.7(5) . .
C4A C3A C2A 121.3(5) . .
C3A C4A C5A 119.6(5) . .
C3A C4A S1A 119.8(4) . .
C5A C4A S1A 120.5(4) . .
C4A C5A C6A 121.4(5) . .
C5A C6A C1A 117.7(5) . .
C5A C6A C7A 120.7(5) . .
C1A C6A C7A 121.6(4) . .
C6A C7A C2B 113.5(4) . .
O2B S1B O4B 111.3(4) . .
O2B S1B O3B 111.9(3) . .
O4B S1B O3B 113.4(3) . .
O2B S1B C4B 105.5(3) . .
O4B S1B C4B 107.0(3) . .
O3B S1B C4B 107.2(3) . .
O1B C1B C6B 121.5(5) . .
O1B C1B C2B 116.7(5) . .
C6B C1B C2B 121.8(5) . .
C3B C2B C1B 117.8(5) . .
C3B C2B C7A 121.1(4) . .
C1B C2B C7A 121.1(5) . .
C2B C3B C4B 121.6(5) . .
C5B C4B C3B 119.7(5) . .
C5B C4B S1B 119.6(4) . .
C3B C4B S1B 120.6(4) . .
C4B C5B C6B 120.6(5) . .
C5B C6B C1B 118.4(5) . .
C5B C6B C7B 119.4(5) . .
C1B C6B C7B 122.2(5) . .
C2C C7B C6B 112.7(4) . .
O3C S1C O4C 111.5(4) . .
O3C S1C O2C 115.0(4) . .
O4C S1C O2C 111.5(3) . .
O3C S1C C4C 105.0(3) . .
O4C S1C C4C 106.8(3) . .
O2C S1C C4C 106.5(3) . .
O1C C1C C2C 120.1(5) . .
O1C C1C C6C 118.9(6) . .
C2C C1C C6C 120.9(5) . .
C3C C2C C1C 119.6(5) . .
C3C C2C C7B 121.4(5) . .
C1C C2C C7B 119.0(5) . .
C2C C3C C4C 120.5(5) . .
C5C C4C C3C 120.1(5) . .
C5C C4C S1C 119.7(4) . .
C3C C4C S1C 120.2(5) . .
C6C C5C C4C 121.9(5) . .
C5C C6C C1C 117.1(5) . .
C5C C6C C7C 121.8(5) . .
C1C C6C C7C 121.1(5) . .
C6C C7C C2D 114.2(5) . .
O4D S1D O3D 112.4(5) . .
O4D S1D O2D 111.5(6) . .
O3D S1D O2D 113.3(5) . .
O4D S1D C4D 107.9(4) . .
O3D S1D C4D 109.7(4) . .
O2D S1D C4D 101.3(6) . .
O1D C1D C6D 115.7(5) . .
O1D C1D C2D 122.0(5) . .
C6D C1D C2D 122.3(5) . .
O7D S2D O5D 112.3(8) . .
O7D S2D O6D 111.6(8) . .
O5D S2D O6D 114.4(8) . .
O7D S2D C4D 103.3(7) . .
O5D S2D C4D 117.9(6) . .
O6D S2D C4D 96.0(6) . .
C3D C2D C1D 117.6(6) . .
C3D C2D C7C 120.9(5) . .
C1D C2D C7C 121.5(5) . .
C4D C3D C2D 121.4(6) . .
C3D C4D C5D 120.7(5) . .
C3D C4D S2D 129.9(5) . .
C5D C4D S2D 106.8(6) . .
C3D C4D S1D 113.9(6) . .
C5D C4D S1D 122.8(5) . .
S2D C4D S1D 35.9(2) . .
C4D C5D C6D 119.9(6) . .
C1D C6D C5D 117.9(5) . .
C1D C6D C7D 120.7(5) . .
C5D C6D C7D 121.4(5) . .
C6D C7D C2A 112.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N6 2.067(4) .
Ni1 N1 2.076(5) .
Ni1 N5 2.091(4) .
Ni1 N2 2.095(4) .
Ni1 N4 2.104(5) .
Ni1 N3 2.108(4) .
Na1 O1 2.345(4) 2
Na1 O1 2.345(4) .
Na1 O2 2.404(4) 2
Na1 O2 2.404(4) .
Na1 N13 2.516(5) 2
Na1 N13 2.516(5) .
N1 C1 1.332(7) .
N1 C12 1.365(6) .
C1 C2 1.371(8) .
Ni2 N12 2.072(4) .
Ni2 N8 2.076(5) .
Ni2 N11 2.091(4) .
Ni2 N7 2.098(4) .
Ni2 N10 2.101(4) .
Ni2 N9 2.107(4) .
N2 C10 1.314(7) .
N2 C11 1.366(7) .
C2 C3 1.369(8) .
N3 C13 1.334(7) .
N3 C24 1.365(7) .
C3 C4 1.407(9) .
N4 C22 1.310(7) .
N4 C23 1.373(6) .
C4 C12 1.379(8) .
C4 C5 1.416(8) .
N5 C25 1.326(7) .
N5 C36 1.364(6) .
C5 C6 1.352(8) .
N6 C34 1.339(7) .
N6 C35 1.351(6) .
C6 C7 1.434(8) .
N7 C37 1.317(7) .
N7 C48 1.356(7) .
C7 C8 1.393(8) .
C7 C11 1.404(7) .
N8 C46 1.312(8) .
N8 C47 1.359(7) .
C8 C9 1.363(8) .
N9 C49 1.320(7) .
N9 C60 1.352(6) .
C9 C10 1.399(8) .
N10 C58 1.309(7) .
N10 C59 1.364(6) .
N11 C61 1.329(6) .
N11 C72 1.360(6) .
C11 C12 1.436(8) .
N12 C70 1.341(7) .
N12 C71 1.358(6) .
N13 C73 1.322(7) .
N13 C78 1.378(6) .
C13 C14 1.401(8) .
C14 C15 1.382(9) .
C15 C16 1.404(8) .
C16 C24 1.400(7) .
C16 C17 1.435(8) .
C17 C18 1.343(8) .
C18 C19 1.441(8) .
C19 C20 1.396(8) .
C19 C23 1.411(8) .
C20 C21 1.363(8) .
C21 C22 1.398(8) .
C23 C24 1.429(8) .
C25 C26 1.390(7) .
C26 C27 1.360(8) .
C27 C28 1.411(8) .
C28 C36 1.405(7) .
C28 C29 1.423(8) .
C29 C30 1.335(8) .
C30 C31 1.437(8) .
C31 C32 1.387(8) .
C31 C35 1.409(7) .
C32 C33 1.360(8) .
C33 C34 1.389(8) .
C35 C36 1.445(8) .
C37 C38 1.378(8) .
C38 C39 1.314(10) .
C39 C40 1.414(10) .
C40 C41 1.397(11) .
C40 C48 1.447(8) .
C41 C42 1.343(11) .
C42 C43 1.446(10) .
C43 C44 1.357(10) .
C43 C47 1.422(9) .
C44 C45 1.367(10) .
C45 C46 1.450(9) .
C47 C48 1.413(9) .
C49 C50 1.375(8) .
C50 C51 1.379(9) .
C51 C52 1.397(8) .
C52 C53 1.407(8) .
C52 C60 1.424(7) .
C53 C54 1.349(8) .
C54 C55 1.439(8) .
C55 C59 1.379(7) .
C55 C56 1.420(8) .
C56 C57 1.353(8) .
C57 C58 1.410(8) .
C59 C60 1.432(7) .
C61 C62 1.396(7) .
C62 C63 1.364(7) .
C63 C64 1.395(8) .
C64 C72 1.406(7) .
C64 C65 1.442(7) .
C65 C66 1.332(8) .
C66 C67 1.436(8) .
C67 C71 1.395(7) .
C67 C68 1.401(8) .
C68 C69 1.384(8) .
C69 C70 1.375(8) .
C71 C72 1.430(7) .
C73 C74 1.398(8) .
C74 C75 1.372(8) .
C75 C76 1.410(8) .
C76 C78 1.411(7) .
C76 C77 1.417(7) .
C77 C77 1.346(11) 2
C78 C78 1.420(10) 2
S1A O6A 1.376(11) .
S1A O2A 1.387(6) .
S1A O5A 1.42(2) .
S1A O3A 1.432(14) .
S1A O4A 1.526(6) .
S1A O7A 1.641(15) .
S1A C4A 1.763(5) .
O1A C1A 1.376(6) .
C1A C2A 1.401(7) .
C1A C6A 1.408(7) .
C2A C3A 1.391(7) .
C2A C7D 1.517(7) .
C3A C4A 1.382(7) .
C4A C5A 1.392(7) .
C5A C6A 1.393(7) .
C6A C7A 1.506(7) .
C7A C2B 1.511(7) .
S1B O2B 1.430(5) .
S1B O4B 1.430(5) .
S1B O3B 1.434(4) .
S1B C4B 1.782(5) .
O1B C1B 1.369(6) .
C1B C6B 1.398(7) .
C1B C2B 1.408(7) .
C2B C3B 1.377(7) .
C3B C4B 1.393(7) .
C4B C5B 1.389(7) .
C5B C6B 1.394(7) .
C6B C7B 1.526(7) .
C7B C2C 1.520(7) .
S1C O3C 1.430(5) .
S1C O4C 1.433(4) .
S1C O2C 1.449(5) .
S1C C4C 1.771(6) .
O1C C1C 1.346(7) .
C1C C2C 1.390(8) .
C1C C6C 1.439(7) .
C2C C3C 1.379(8) .
C3C C4C 1.387(7) .
C4C C5C 1.386(8) .
C5C C6C 1.379(8) .
C6C C7C 1.506(8) .
C7C C2D 1.516(8) .
S1D O4D 1.436(8) .
S1D O3D 1.475(9) .
S1D O2D 1.481(10) .
S1D C4D 1.850(7) .
O1D C1D 1.345(6) .
C1D C6D 1.397(8) .
C1D C2D 1.401(8) .
S2D O7D 1.439(14) .
S2D O5D 1.460(13) .
S2D O6D 1.468(14) .
S2D C4D 1.832(8) .
C2D C3D 1.388(8) .
C3D C4D 1.366(9) .
C4D C5D 1.395(9) .
C5D C6D 1.400(8) .
C6D C7D 1.508(8) .
O20S O22S 1.234(17) 7_575
O22S O20S 1.234(17) 7_575
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
O1A H1A O1B 0.84 2.37 2.749(5) 107.7
O1B H1B O1C 0.84 1.72 2.511(5) 155.9
O1C H1C O9S 0.84 1.87 2.668(4) 157.3
O1D H1D O1C 0.84 1.76 2.557(5) 158.6
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_4
N6 Ni1 N1 C1 5.5(5) . .
N5 Ni1 N1 C1 85.7(5) . .
N2 Ni1 N1 C1 178.8(5) . .
N4 Ni1 N1 C1 -118.4(9) . .
N3 Ni1 N1 C1 -88.3(5) . .
N6 Ni1 N1 C12 -178.5(3) . .
N5 Ni1 N1 C12 -98.3(4) . .
N2 Ni1 N1 C12 -5.2(3) . .
N4 Ni1 N1 C12 57.6(11) . .
N3 Ni1 N1 C12 87.7(4) . .
C12 N1 C1 C2 -0.1(8) . .
Ni1 N1 C1 C2 175.8(4) . .
N6 Ni1 N2 C10 -132.5(10) . .
N1 Ni1 N2 C10 -176.6(5) . .
N5 Ni1 N2 C10 -81.2(5) . .
N4 Ni1 N2 C10 13.2(5) . .
N3 Ni1 N2 C10 92.7(5) . .
N6 Ni1 N2 C11 49.2(12) . .
N1 Ni1 N2 C11 5.1(3) . .
N5 Ni1 N2 C11 100.5(3) . .
N4 Ni1 N2 C11 -165.2(3) . .
N3 Ni1 N2 C11 -85.7(3) . .
N1 C1 C2 C3 -0.4(9) . .
N6 Ni1 N3 C13 -87.1(5) . .
N1 Ni1 N3 C13 6.1(4) . .
N5 Ni1 N3 C13 -134.3(10) . .
N2 Ni1 N3 C13 86.1(5) . .
N4 Ni1 N3 C13 -179.4(5) . .
N6 Ni1 N3 C24 88.7(4) . .
N1 Ni1 N3 C24 -178.0(3) . .
N5 Ni1 N3 C24 41.5(12) . .
N2 Ni1 N3 C24 -98.1(4) . .
N4 Ni1 N3 C24 -3.6(3) . .
C1 C2 C3 C4 0.9(9) . .
N6 Ni1 N4 C22 87.0(5) . .
N1 Ni1 N4 C22 -149.1(8) . .
N5 Ni1 N4 C22 6.9(5) . .
N2 Ni1 N4 C22 -87.6(5) . .
N3 Ni1 N4 C22 -179.8(5) . .
N6 Ni1 N4 C23 -90.5(3) . .
N1 Ni1 N4 C23 33.4(11) . .
N5 Ni1 N4 C23 -170.6(3) . .
N2 Ni1 N4 C23 94.9(3) . .
N3 Ni1 N4 C23 2.7(3) . .
C2 C3 C4 C12 -0.9(8) . .
C2 C3 C4 C5 -179.8(5) . .
N6 Ni1 N5 C25 -178.8(5) . .
N1 Ni1 N5 C25 89.1(5) . .
N2 Ni1 N5 C25 8.9(5) . .
N4 Ni1 N5 C25 -86.4(5) . .
N3 Ni1 N5 C25 -130.7(10) . .
N6 Ni1 N5 C36 3.2(3) . .
N1 Ni1 N5 C36 -88.9(3) . .
N2 Ni1 N5 C36 -169.2(3) . .
N4 Ni1 N5 C36 95.5(3) . .
N3 Ni1 N5 C36 51.3(12) . .
C12 C4 C5 C6 0.6(8) . .
C3 C4 C5 C6 179.4(5) . .
N1 Ni1 N6 C34 -83.1(5) . .
N5 Ni1 N6 C34 -178.6(5) . .
N2 Ni1 N6 C34 -126.4(10) . .
N4 Ni1 N6 C34 87.9(5) . .
N3 Ni1 N6 C34 8.5(5) . .
N1 Ni1 N6 C35 91.1(4) . .
N5 Ni1 N6 C35 -4.5(4) . .
N2 Ni1 N6 C35 47.8(13) . .
N4 Ni1 N6 C35 -98.0(4) . .
N3 Ni1 N6 C35 -177.4(4) . .
C4 C5 C6 C7 1.6(9) . .
N12 Ni2 N7 C37 -11.6(5) . .
N8 Ni2 N7 C37 175.9(5) . .
N11 Ni2 N7 C37 -91.5(5) . .
N10 Ni2 N7 C37 109.1(10) . .
N9 Ni2 N7 C37 85.1(5) . .
N12 Ni2 N7 C48 179.0(4) . .
N8 Ni2 N7 C48 6.4(4) . .
N11 Ni2 N7 C48 99.0(4) . .
N10 Ni2 N7 C48 -60.4(11) . .
N9 Ni2 N7 C48 -84.4(4) . .
C5 C6 C7 C8 176.4(5) . .
C5 C6 C7 C11 -2.5(8) . .
N12 Ni2 N8 C46 132.3(9) . .
N11 Ni2 N8 C46 80.2(5) . .
N7 Ni2 N8 C46 175.0(5) . .
N10 Ni2 N8 C46 -14.8(5) . .
N9 Ni2 N8 C46 -94.6(5) . .
N12 Ni2 N8 C47 -46.7(11) . .
N11 Ni2 N8 C47 -98.8(4) . .
N7 Ni2 N8 C47 -4.0(4) . .
N10 Ni2 N8 C47 166.2(4) . .
N9 Ni2 N8 C47 86.4(4) . .
C11 C7 C8 C9 0.2(8) . .
C6 C7 C8 C9 -178.7(5) . .
N12 Ni2 N9 C49 86.9(5) . .
N8 Ni2 N9 C49 -85.0(5) . .
N11 Ni2 N9 C49 145.1(13) . .
N7 Ni2 N9 C49 -5.2(5) . .
N10 Ni2 N9 C49 179.2(5) . .
N12 Ni2 N9 C60 -97.5(4) . .
N8 Ni2 N9 C60 90.7(4) . .
N11 Ni2 N9 C60 -39.3(16) . .
N7 Ni2 N9 C60 170.5(4) . .
N10 Ni2 N9 C60 -5.2(3) . .
C7 C8 C9 C10 -1.8(8) . .
N12 Ni2 N10 C58 -81.2(5) . .
N8 Ni2 N10 C58 92.8(5) . .
N11 Ni2 N10 C58 -1.1(5) . .
N7 Ni2 N10 C58 158.3(9) . .
N9 Ni2 N10 C58 -177.3(5) . .
N12 Ni2 N10 C59 100.1(3) . .
N8 Ni2 N10 C59 -85.9(4) . .
N11 Ni2 N10 C59 -179.9(3) . .
N7 Ni2 N10 C59 -20.5(12) . .
N9 Ni2 N10 C59 4.0(3) . .
C11 N2 C10 C9 1.0(8) . .
Ni1 N2 C10 C9 -177.2(4) . .
C8 C9 C10 N2 1.2(8) . .
N12 Ni2 N11 C61 175.6(4) . .
N8 Ni2 N11 C61 -13.2(4) . .
N7 Ni2 N11 C61 -93.3(4) . .
N10 Ni2 N11 C61 83.0(4) . .
N9 Ni2 N11 C61 116.6(14) . .
N12 Ni2 N11 C72 -5.1(3) . .
N8 Ni2 N11 C72 166.0(3) . .
N7 Ni2 N11 C72 85.9(3) . .
N10 Ni2 N11 C72 -97.8(3) . .
N9 Ni2 N11 C72 -64.1(15) . .
C10 N2 C11 C7 -2.7(7) . .
Ni1 N2 C11 C7 175.8(4) . .
C10 N2 C11 C12 177.1(5) . .
Ni1 N2 C11 C12 -4.3(6) . .
C8 C7 C11 N2 2.1(7) . .
C6 C7 C11 N2 -178.9(5) . .
C8 C7 C11 C12 -177.7(5) . .
C6 C7 C11 C12 1.2(7) . .
N8 Ni2 N12 C70 128.2(9) . .
N11 Ni2 N12 C70 -178.5(5) . .
N7 Ni2 N12 C70 86.4(5) . .
N10 Ni2 N12 C70 -84.5(5) . .
N9 Ni2 N12 C70 -4.4(5) . .
N8 Ni2 N12 C71 -46.9(11) . .
N11 Ni2 N12 C71 6.4(3) . .
N7 Ni2 N12 C71 -88.7(3) . .
N10 Ni2 N12 C71 100.4(3) . .
N9 Ni2 N12 C71 -179.5(3) . .
C1 N1 C12 C4 0.0(7) . .
Ni1 N1 C12 C4 -176.6(4) . .
C1 N1 C12 C11 -178.9(5) . .
Ni1 N1 C12 C11 4.6(6) . .
C3 C4 C12 N1 0.5(8) . .
C5 C4 C12 N1 179.4(5) . .
C3 C4 C12 C11 179.3(5) . .
C5 C4 C12 C11 -1.8(8) . .
N2 C11 C12 N1 -0.1(7) . .
C7 C11 C12 N1 179.8(4) . .
N2 C11 C12 C4 -179.0(5) . .
C7 C11 C12 C4 0.8(8) . .
O1 Na1 N13 C73 -82.1(4) 2 .
O1 Na1 N13 C73 92.7(4) . .
O2 Na1 N13 C73 6.1(4) 2 .
O2 Na1 N13 C73 -150.3(4) . .
N13 Na1 N13 C73 175.7(5) 2 .
O1 Na1 N13 C78 103.5(3) 2 .
O1 Na1 N13 C78 -81.7(4) . .
O2 Na1 N13 C78 -168.3(3) 2 .
O2 Na1 N13 C78 35.2(6) . .
N13 Na1 N13 C78 1.2(2) 2 .
C24 N3 C13 C14 -0.8(8) . .
Ni1 N3 C13 C14 174.9(4) . .
N3 C13 C14 C15 0.7(8) . .
C13 C14 C15 C16 0.7(8) . .
C14 C15 C16 C24 -1.8(8) . .
C14 C15 C16 C17 178.4(5) . .
C24 C16 C17 C18 0.2(8) . .
C15 C16 C17 C18 180.0(5) . .
C16 C17 C18 C19 -0.5(9) . .
C17 C18 C19 C20 -179.4(6) . .
C17 C18 C19 C23 -0.1(8) . .
C23 C19 C20 C21 -0.8(8) . .
C18 C19 C20 C21 178.5(5) . .
C19 C20 C21 C22 0.6(8) . .
C23 N4 C22 C21 -1.4(8) . .
Ni1 N4 C22 C21 -178.8(4) . .
C20 C21 C22 N4 0.6(8) . .
C22 N4 C23 C19 1.1(7) . .
Ni1 N4 C23 C19 178.9(4) . .
C22 N4 C23 C24 -179.2(5) . .
Ni1 N4 C23 C24 -1.4(5) . .
C20 C19 C23 N4 0.0(8) . .
C18 C19 C23 N4 -179.3(5) . .
C20 C19 C23 C24 -179.7(5) . .
C18 C19 C23 C24 1.0(8) . .
C13 N3 C24 C16 -0.4(7) . .
Ni1 N3 C24 C16 -176.8(4) . .
C13 N3 C24 C23 -179.7(4) . .
Ni1 N3 C24 C23 4.0(6) . .
C15 C16 C24 N3 1.7(8) . .
C17 C16 C24 N3 -178.5(5) . .
C15 C16 C24 C23 -179.1(5) . .
C17 C16 C24 C23 0.7(7) . .
N4 C23 C24 N3 -1.8(7) . .
C19 C23 C24 N3 177.9(4) . .
N4 C23 C24 C16 179.0(4) . .
C19 C23 C24 C16 -1.3(7) . .
C36 N5 C25 C26 -1.6(8) . .
Ni1 N5 C25 C26 -179.6(4) . .
N5 C25 C26 C27 1.6(8) . .
C25 C26 C27 C28 0.1(8) . .
C26 C27 C28 C36 -1.5(8) . .
C26 C27 C28 C29 179.9(5) . .
C36 C28 C29 C30 3.3(8) . .
C27 C28 C29 C30 -178.0(5) . .
C28 C29 C30 C31 -3.9(9) . .
C29 C30 C31 C32 -178.7(6) . .
C29 C30 C31 C35 0.9(8) . .
C35 C31 C32 C33 -2.4(9) . .
C30 C31 C32 C33 177.2(6) . .
C31 C32 C33 C34 1.5(9) . .
C35 N6 C34 C33 -1.7(8) . .
Ni1 N6 C34 C33 172.3(4) . .
C32 C33 C34 N6 0.7(9) . .
C34 N6 C35 C31 0.7(8) . .
Ni1 N6 C35 C31 -174.2(4) . .
C34 N6 C35 C36 179.9(5) . .
Ni1 N6 C35 C36 5.0(6) . .
C32 C31 C35 N6 1.3(8) . .
C30 C31 C35 N6 -178.3(5) . .
C32 C31 C35 C36 -177.8(5) . .
C30 C31 C35 C36 2.6(8) . .
C25 N5 C36 C28 0.1(7) . .
Ni1 N5 C36 C28 178.4(4) . .
C25 N5 C36 C35 -179.9(5) . .
Ni1 N5 C36 C35 -1.6(6) . .
C27 C28 C36 N5 1.4(8) . .
C29 C28 C36 N5 -179.8(5) . .
C27 C28 C36 C35 -178.6(5) . .
C29 C28 C36 C35 0.2(7) . .
N6 C35 C36 N5 -2.3(7) . .
C31 C35 C36 N5 177.0(5) . .
N6 C35 C36 C28 177.7(5) . .
C31 C35 C36 C28 -3.1(8) . .
C48 N7 C37 C38 1.0(9) . .
Ni2 N7 C37 C38 -168.0(5) . .
N7 C37 C38 C39 -2.0(10) . .
C37 C38 C39 C40 -0.6(10) . .
C38 C39 C40 C41 -179.5(7) . .
C38 C39 C40 C48 3.7(10) . .
C39 C40 C41 C42 -179.2(7) . .
C48 C40 C41 C42 -2.5(11) . .
C40 C41 C42 C43 3.4(12) . .
C41 C42 C43 C44 -178.2(8) . .
C41 C42 C43 C47 -1.5(10) . .
C47 C43 C44 C45 4.3(10) . .
C42 C43 C44 C45 -178.9(6) . .
C43 C44 C45 C46 -1.1(10) . .
C47 N8 C46 C45 0.3(8) . .
Ni2 N8 C46 C45 -178.7(4) . .
C44 C45 C46 N8 -1.4(9) . .
C46 N8 C47 C48 -178.0(5) . .
Ni2 N8 C47 C48 1.1(6) . .
C46 N8 C47 C43 3.3(8) . .
Ni2 N8 C47 C43 -177.6(5) . .
C44 C43 C47 N8 -5.5(9) . .
C42 C43 C47 N8 177.4(6) . .
C44 C43 C47 C48 175.8(6) . .
C42 C43 C47 C48 -1.2(9) . .
C37 N7 C48 C47 -179.0(5) . .
Ni2 N7 C48 C47 -8.0(6) . .
C37 N7 C48 C40 2.5(8) . .
Ni2 N7 C48 C40 173.5(4) . .
N8 C47 C48 N7 4.9(8) . .
C43 C47 C48 N7 -176.4(5) . .
N8 C47 C48 C40 -176.7(5) . .
C43 C47 C48 C40 2.1(9) . .
C41 C40 C48 N7 178.1(6) . .
C39 C40 C48 N7 -4.8(8) . .
C41 C40 C48 C47 -0.3(9) . .
C39 C40 C48 C47 176.8(6) . .
C60 N9 C49 C50 -1.7(9) . .
Ni2 N9 C49 C50 173.7(5) . .
N9 C49 C50 C51 0.4(10) . .
C49 C50 C51 C52 1.9(10) . .
C50 C51 C52 C53 176.7(6) . .
C50 C51 C52 C60 -2.7(9) . .
C51 C52 C53 C54 179.9(6) . .
C60 C52 C53 C54 -0.7(9) . .
C52 C53 C54 C55 -0.2(9) . .
C53 C54 C55 C59 1.0(8) . .
C53 C54 C55 C56 -179.7(6) . .
C59 C55 C56 C57 0.7(8) . .
C54 C55 C56 C57 -178.7(6) . .
C55 C56 C57 C58 -1.1(9) . .
C59 N10 C58 C57 2.0(8) . .
Ni2 N10 C58 C57 -176.7(4) . .
C56 C57 C58 N10 -0.3(9) . .
C58 N10 C59 C55 -2.4(7) . .
Ni2 N10 C59 C55 176.5(4) . .
C58 N10 C59 C60 178.9(5) . .
Ni2 N10 C59 C60 -2.2(6) . .
C56 C55 C59 N10 1.1(8) . .
C54 C55 C59 N10 -179.6(5) . .
C56 C55 C59 C60 179.8(5) . .
C54 C55 C59 C60 -0.9(8) . .
C49 N9 C60 C52 0.7(8) . .
Ni2 N9 C60 C52 -175.5(4) . .
C49 N9 C60 C59 -178.1(5) . .
Ni2 N9 C60 C59 5.7(6) . .
C51 C52 C60 N9 1.5(8) . .
C53 C52 C60 N9 -178.0(5) . .
C51 C52 C60 C59 -179.8(5) . .
C53 C52 C60 C59 0.8(8) . .
N10 C59 C60 N9 -2.4(7) . .
C55 C59 C60 N9 178.8(5) . .
N10 C59 C60 C52 178.8(5) . .
C55 C59 C60 C52 0.0(8) . .
C72 N11 C61 C62 1.2(7) . .
Ni2 N11 C61 C62 -179.7(3) . .
N11 C61 C62 C63 -3.2(7) . .
C61 C62 C63 C64 1.0(7) . .
C62 C63 C64 C72 2.9(7) . .
C62 C63 C64 C65 -177.9(5) . .
C63 C64 C65 C66 -176.2(5) . .
C72 C64 C65 C66 2.9(7) . .
C64 C65 C66 C67 0.3(7) . .
C65 C66 C67 C71 -2.7(7) . .
C65 C66 C67 C68 176.0(5) . .
C71 C67 C68 C69 -0.6(7) . .
C66 C67 C68 C69 -179.4(5) . .
C67 C68 C69 C70 -1.6(8) . .
C71 N12 C70 C69 -0.5(8) . .
Ni2 N12 C70 C69 -175.4(4) . .
C68 C69 C70 N12 2.3(9) . .
C70 N12 C71 C67 -2.0(7) . .
Ni2 N12 C71 C67 173.7(4) . .
C70 N12 C71 C72 177.5(4) . .
Ni2 N12 C71 C72 -6.7(5) . .
C68 C67 C71 N12 2.6(7) . .
C66 C67 C71 N12 -178.6(4) . .
C68 C67 C71 C72 -177.0(4) . .
C66 C67 C71 C72 1.8(7) . .
C61 N11 C72 C64 3.0(7) . .
Ni2 N11 C72 C64 -176.3(3) . .
C61 N11 C72 C71 -177.5(4) . .
Ni2 N11 C72 C71 3.2(5) . .
C63 C64 C72 N11 -5.0(7) . .
C65 C64 C72 N11 175.7(4) . .
C63 C64 C72 C71 175.5(4) . .
C65 C64 C72 C71 -3.8(7) . .
N12 C71 C72 N11 2.3(6) . .
C67 C71 C72 N11 -178.1(4) . .
N12 C71 C72 C64 -178.1(4) . .
C67 C71 C72 C64 1.4(7) . .
C78 N13 C73 C74 0.7(7) . .
Na1 N13 C73 C74 -173.8(4) . .
N13 C73 C74 C75 -1.0(8) . .
C73 C74 C75 C76 -0.9(7) . .
C74 C75 C76 C78 2.7(7) . .
C74 C75 C76 C77 -176.8(5) . .
C75 C76 C77 C77 -179.9(6) . 2
C78 C76 C77 C77 0.5(9) . 2
C73 N13 C78 C76 1.4(7) . .
Na1 N13 C78 C76 176.2(4) . .
C73 N13 C78 C78 -178.4(5) . 2
Na1 N13 C78 C78 -3.6(7) . 2
C75 C76 C78 N13 -3.1(7) . .
C77 C76 C78 N13 176.5(5) . .
C75 C76 C78 C78 176.7(5) . 2
C77 C76 C78 C78 -3.7(8) . 2
O1A C1A C2A C3A -175.5(5) . .
C6A C1A C2A C3A 2.5(8) . .
O1A C1A C2A C7D 5.5(8) . .
C6A C1A C2A C7D -176.5(5) . .
C1A C2A C3A C4A -0.9(8) . .
C7D C2A C3A C4A 178.2(5) . .
C2A C3A C4A C5A -1.2(8) . .
C2A C3A C4A S1A 175.8(4) . .
O6A S1A C4A C3A -127.7(11) . .
O2A S1A C4A C3A 162.9(6) . .
O5A S1A C4A C3A 6.0(11) . .
O3A S1A C4A C3A 34.0(8) . .
O4A S1A C4A C3A -80.8(6) . .
O7A S1A C4A C3A 117.0(7) . .
O6A S1A C4A C5A 49.3(11) . .
O2A S1A C4A C5A -20.1(7) . .
O5A S1A C4A C5A -177.0(10) . .
O3A S1A C4A C5A -149.1(8) . .
O4A S1A C4A C5A 96.2(6) . .
O7A S1A C4A C5A -66.0(8) . .
C3A C4A C5A C6A 1.8(8) . .
S1A C4A C5A C6A -175.2(4) . .
C4A C5A C6A C1A -0.3(7) . .
C4A C5A C6A C7A 178.9(5) . .
O1A C1A C6A C5A 176.0(4) . .
C2A C1A C6A C5A -1.9(8) . .
O1A C1A C6A C7A -3.2(7) . .
C2A C1A C6A C7A 178.9(5) . .
C5A C6A C7A C2B 77.6(6) . .
C1A C6A C7A C2B -103.2(6) . .
O1B C1B C2B C3B -175.6(4) . .
C6B C1B C2B C3B 4.0(7) . .
O1B C1B C2B C7A 4.8(6) . .
C6B C1B C2B C7A -175.6(4) . .
C6A C7A C2B C3B -110.5(5) . .
C6A C7A C2B C1B 69.1(6) . .
C1B C2B C3B C4B -1.3(7) . .
C7A C2B C3B C4B 178.3(4) . .
C2B C3B C4B C5B -1.6(7) . .
C2B C3B C4B S1B 175.5(4) . .
O2B S1B C4B C5B 77.6(5) . .
O4B S1B C4B C5B -41.0(5) . .
O3B S1B C4B C5B -163.0(4) . .
O2B S1B C4B C3B -99.5(5) . .
O4B S1B C4B C3B 141.9(5) . .
O3B S1B C4B C3B 19.9(5) . .
C3B C4B C5B C6B 2.1(7) . .
S1B C4B C5B C6B -175.1(4) . .
C4B C5B C6B C1B 0.5(7) . .
C4B C5B C6B C7B -177.5(4) . .
O1B C1B C6B C5B 176.0(4) . .
C2B C1B C6B C5B -3.6(7) . .
O1B C1B C6B C7B -6.1(7) . .
C2B C1B C6B C7B 174.4(4) . .
C5B C6B C7B C2C 107.1(6) . .
C1B C6B C7B C2C -70.8(6) . .
O1C C1C C2C C3C 173.5(5) . .
C6C C1C C2C C3C -2.8(8) . .
O1C C1C C2C C7B -7.2(7) . .
C6C C1C C2C C7B 176.5(5) . .
C6B C7B C2C C3C -82.8(6) . .
C6B C7B C2C C1C 98.0(6) . .
C1C C2C C3C C4C 1.1(8) . .
C7B C2C C3C C4C -178.2(5) . .
C2C C3C C4C C5C 0.6(8) . .
C2C C3C C4C S1C -179.9(4) . .
O3C S1C C4C C5C 89.6(6) . .
O4C S1C C4C C5C -28.9(5) . .
O2C S1C C4C C5C -148.1(5) . .
O3C S1C C4C C3C -89.9(5) . .
O4C S1C C4C C3C 151.7(4) . .
O2C S1C C4C C3C 32.5(5) . .
C3C C4C C5C C6C -0.6(8) . .
S1C C4C C5C C6C 180.0(4) . .
C4C C5C C6C C1C -1.1(8) . .
C4C C5C C6C C7C 178.9(5) . .
O1C C1C C6C C5C -173.6(5) . .
C2C C1C C6C C5C 2.8(7) . .
O1C C1C C6C C7C 6.5(7) . .
C2C C1C C6C C7C -177.2(5) . .
C5C C6C C7C C2D 82.5(6) . .
C1C C6C C7C C2D -97.6(6) . .
O1D C1D C2D C3D -174.7(5) . .
C6D C1D C2D C3D 4.8(8) . .
O1D C1D C2D C7C 4.4(8) . .
C6D C1D C2D C7C -176.1(5) . .
C6C C7C C2D C3D -110.3(6) . .
C6C C7C C2D C1D 70.6(7) . .
C1D C2D C3D C4D -2.3(10) . .
C7C C2D C3D C4D 178.6(7) . .
C2D C3D C4D C5D -1.4(12) . .
C2D C3D C4D S2D -160.6(7) . .
C2D C3D C4D S1D 161.1(5) . .
O7D S2D C4D C3D -139.9(9) . .
O5D S2D C4D C3D 95.6(10) . .
O6D S2D C4D C3D -26.0(11) . .
O7D S2D C4D C5D 58.7(8) . .
O5D S2D C4D C5D -65.8(8) . .
O6D S2D C4D C5D 172.5(8) . .
O7D S2D C4D S1D -64.7(6) . .
O5D S2D C4D S1D 170.9(8) . .
O6D S2D C4D S1D 49.2(6) . .
O4D S1D C4D C3D -113.1(6) . .
O3D S1D C4D C3D 9.7(8) . .
O2D S1D C4D C3D 129.7(7) . .
O4D S1D C4D C5D 49.0(8) . .
O3D S1D C4D C5D 171.7(7) . .
O2D S1D C4D C5D -68.3(8) . .
O4D S1D C4D S2D 121.2(5) . .
O3D S1D C4D S2D -116.1(6) . .
O2D S1D C4D S2D 3.9(6) . .
C3D C4D C5D C6D 2.6(11) . .
S2D C4D C5D C6D 166.1(5) . .
S1D C4D C5D C6D -158.2(5) . .
O1D C1D C6D C5D 176.0(5) . .
C2D C1D C6D C5D -3.6(8) . .
O1D C1D C6D C7D -3.6(7) . .
C2D C1D C6D C7D 176.9(5) . .
C4D C5D C6D C1D -0.2(8) . .
C4D C5D C6D C7D 179.4(6) . .
C1D C6D C7D C2A -70.5(6) . .
C5D C6D C7D C2A 110.0(6) . .
C3A C2A C7D C6D -75.2(6) . .
C1A C2A C7D C6D 103.8(6) . .
