# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/ccqs29v
_database_code_depnum_ccdc_archive 'CCDC 678537'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b802927j 2008
_audit_update_record             
;
2008-02-18 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;

# =======================================================================

_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_audit_creation_date             '09 january 2008'

# =======================================================================

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H74 C12 N36 Ni12 O14, 5(C H4 O), 4(Cl)'
_chemical_formula_sum            'C79 H94 Cl6 N36 Ni12 O19'
_chemical_formula_weight         2769.12

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8718(8)
_cell_length_b                   15.1738(7)
_cell_length_c                   15.3809(8)
_cell_angle_alpha                60.525(2)
_cell_angle_beta                 73.084(3)
_cell_angle_gamma                69.854(2)
_cell_volume                     2805.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      29.77

_exptl_crystal_description       Prism
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1410
_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_T_max  0.8279
_exptl_absorpt_process_details   
;
SADABS (Sheldrick, 1997)
;

_exptl_special_details           
;
See details in the main paper
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            147901
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         29.13
_reflns_number_total             14885
_reflns_number_gt                11216
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'APEX2 '
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_computing_structure_refinement  'SHELXTL '
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL '

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1196P)²+18.5443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14885
_refine_ls_number_parameters     721
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.2210
_refine_ls_wR_factor_gt          0.2006
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.07120(4) -0.05698(4) 0.40077(4) 0.01192(14) Uani 1 1 d . . .
Ni2 Ni 0.01048(4) 0.09888(5) 0.18347(5) 0.01454(14) Uani 1 1 d . . .
Ni3 Ni -0.13070(4) 0.20394(4) 0.38310(4) 0.01386(14) Uani 1 1 d . . .
Ni4 Ni 0.16182(4) 0.14813(4) 0.30909(4) 0.01234(14) Uani 1 1 d . . .
Ni5 Ni 0.08173(5) 0.31930(5) 0.07836(5) 0.01620(15) Uani 1 1 d . . .
Ni6 Ni -0.22934(4) 0.00972(5) 0.46416(5) 0.01419(14) Uani 1 1 d . . .
Cl1 Cl -0.15314(11) 0.20332(12) 0.11900(11) 0.0330(3) Uani 1 1 d . . .
O1 O 0.2015(2) -0.1439(3) 0.4714(2) 0.0145(6) Uani 1 1 d . . .
O2 O 0.1386(2) 0.0023(3) 0.2562(2) 0.0147(6) Uani 1 1 d . . .
O3 O 0.0908(3) 0.1465(3) 0.0470(3) 0.0198(7) Uani 1 1 d . . .
O4 O 0.0657(2) 0.0817(2) 0.3936(2) 0.0130(6) Uani 1 1 d . . .
O5 O 0.0104(3) 0.2316(3) 0.1821(3) 0.0174(7) Uani 1 1 d . . .
O6 O -0.1232(2) 0.0627(3) 0.3943(3) 0.0154(6) Uani 1 1 d . . .
O1M O -0.2490(3) 0.2613(3) 0.3044(3) 0.0311(9) Uani 1 1 d D . .
H1M H -0.218(5) 0.233(6) 0.257(5) 0.047 Uiso 1 1 d D . .
N1 N 0.3432(3) 0.0333(3) 0.4562(3) 0.0190(8) Uani 1 1 d . . .
N2 N 0.2583(3) -0.0846(3) 0.4623(3) 0.0159(8) Uani 1 1 d . . .
N3 N 0.3726(3) -0.1410(4) 0.3474(4) 0.0227(9) Uani 1 1 d D . .
H3A H 0.333(4) -0.178(5) 0.354(4) 0.034 Uiso 1 1 d D . .
H3B H 0.413(4) -0.124(5) 0.288(3) 0.034 Uiso 1 1 d D . .
N4 N 0.2687(3) 0.2007(3) 0.2179(3) 0.0169(8) Uani 1 1 d . . .
N5 N 0.1926(3) 0.0674(3) 0.2403(3) 0.0135(7) Uani 1 1 d . . .
N6 N 0.2988(3) 0.0219(3) 0.1138(3) 0.0196(8) Uani 1 1 d D . .
H6A H 0.266(3) -0.027(3) 0.136(5) 0.029 Uiso 1 1 d D . .
H6B H 0.3620(13) 0.001(4) 0.092(5) 0.029 Uiso 1 1 d D . .
N7 N 0.1729(3) 0.3895(3) -0.0238(3) 0.0212(9) Uani 1 1 d . . .
N8 N 0.1266(3) 0.2282(3) 0.0191(3) 0.0175(8) Uani 1 1 d . . .
N9 N 0.2334(3) 0.1899(4) -0.1116(4) 0.0246(9) Uani 1 1 d D . .
H9A H 0.207(4) 0.135(3) -0.081(5) 0.037 Uiso 1 1 d D . .
H9B H 0.2983(9) 0.172(4) -0.125(5) 0.037 Uiso 1 1 d D . .
N10 N -0.0755(3) 0.1954(3) 0.5951(3) 0.0151(8) Uani 1 1 d . . .
N11 N 0.0038(3) 0.1281(3) 0.4568(3) 0.0133(7) Uani 1 1 d . . .
N12 N 0.1186(3) 0.2255(3) 0.3834(3) 0.0163(8) Uani 1 1 d D . .
H12A H 0.144(4) 0.270(4) 0.385(5) 0.024 Uiso 1 1 d D . .
N13 N -0.1544(3) 0.3524(3) 0.3709(3) 0.0163(8) Uani 1 1 d . . .
N14 N -0.0509(3) 0.2714(3) 0.2489(3) 0.0152(8) Uani 1 1 d . . .
N15 N 0.0229(3) 0.4066(3) 0.1410(3) 0.0205(9) Uani 1 1 d D . .
H15A H 0.023(5) 0.469(2) 0.133(5) 0.031 Uiso 1 1 d D . .
N16 N 0.0039(3) -0.0279(3) 0.1740(3) 0.0169(8) Uani 1 1 d . . .
N17 N -0.0651(3) 0.0217(3) 0.3257(3) 0.0145(8) Uani 1 1 d . . .
N18 N -0.1919(3) -0.0575(3) 0.3821(3) 0.0180(8) Uani 1 1 d D . .
H18A H -0.225(4) -0.107(4) 0.410(5) 0.027 Uiso 1 1 d D . .
C1 C 0.3785(4) 0.1052(4) 0.4543(5) 0.0261(11) Uani 1 1 d . . .
H1 H 0.3467 0.1362 0.4993 0.031 Uiso 1 1 calc R . .
C2 C 0.4603(5) 0.1346(5) 0.3882(5) 0.0349(14) Uani 1 1 d . . .
H2 H 0.4829 0.1870 0.3863 0.042 Uiso 1 1 calc R . .
C3 C 0.5088(4) 0.0867(5) 0.3246(5) 0.0353(14) Uani 1 1 d . . .
H3 H 0.5661 0.1046 0.2804 0.042 Uiso 1 1 calc R . .
C4 C 0.4731(4) 0.0123(4) 0.3260(4) 0.0258(11) Uani 1 1 d . . .
H4 H 0.5047 -0.0207 0.2825 0.031 Uiso 1 1 calc R . .
C5 C 0.3896(3) -0.0123(4) 0.3931(4) 0.0177(9) Uani 1 1 d . . .
C6 C 0.3394(3) -0.0842(4) 0.3999(4) 0.0169(9) Uani 1 1 d . . .
C7 C 0.3011(4) 0.2776(4) 0.2081(4) 0.0253(11) Uani 1 1 d . . .
H7 H 0.2704 0.3097 0.2525 0.030 Uiso 1 1 calc R . .
C8 C 0.3780(5) 0.3121(5) 0.1354(5) 0.0352(14) Uani 1 1 d . . .
H8 H 0.3991 0.3674 0.1296 0.042 Uiso 1 1 calc R . .
C9 C 0.4240(5) 0.2643(5) 0.0710(5) 0.0335(14) Uani 1 1 d . . .
H9 H 0.4770 0.2865 0.0208 0.040 Uiso 1 1 calc R . .
C10 C 0.3915(4) 0.1841(4) 0.0811(4) 0.0234(11) Uani 1 1 d . . .
H10 H 0.4218 0.1502 0.0382 0.028 Uiso 1 1 calc R . .
C11 C 0.3135(4) 0.1541(4) 0.1552(4) 0.0176(9) Uani 1 1 d . . .
C12 C 0.2680(3) 0.0749(4) 0.1706(3) 0.0143(8) Uani 1 1 d . . .
C13 C 0.1922(5) 0.4775(4) -0.0411(4) 0.0287(12) Uani 1 1 d . . .
H13 H 0.1527 0.5147 -0.0031 0.034 Uiso 1 1 calc R . .
C14 C 0.2681(5) 0.5156(5) -0.1129(5) 0.0348(14) Uani 1 1 d . . .
H14 H 0.2807 0.5777 -0.1234 0.042 Uiso 1 1 calc R . .
C15 C 0.3250(5) 0.4625(5) -0.1686(5) 0.0347(14) Uani 1 1 d . . .
H15 H 0.3783 0.4867 -0.2167 0.042 Uiso 1 1 calc R . .
C16 C 0.3043(4) 0.3732(5) -0.1542(4) 0.0282(12) Uani 1 1 d . . .
H16 H 0.3413 0.3370 -0.1938 0.034 Uiso 1 1 calc R . .
C17 C 0.2286(4) 0.3387(4) -0.0809(4) 0.0208(10) Uani 1 1 d . . .
C18 C 0.1974(4) 0.2465(4) -0.0562(4) 0.0194(10) Uani 1 1 d . . .
C19 C -0.1329(4) 0.2350(4) 0.6591(4) 0.0176(9) Uani 1 1 d . . .
H19 H -0.1780 0.1984 0.7107 0.021 Uiso 1 1 calc R . .
C20 C -0.1278(4) 0.3288(4) 0.6517(4) 0.0227(10) Uani 1 1 d . . .
H20 H -0.1703 0.3569 0.6963 0.027 Uiso 1 1 calc R . .
C21 C -0.0601(4) 0.3797(4) 0.5784(4) 0.0245(11) Uani 1 1 d . . .
H21 H -0.0538 0.4422 0.5738 0.029 Uiso 1 1 calc R . .
C22 C -0.0010(4) 0.3393(4) 0.5114(4) 0.0195(10) Uani 1 1 d . . .
H22 H 0.0457 0.3736 0.4602 0.023 Uiso 1 1 calc R . .
C23 C -0.0121(3) 0.2475(3) 0.5212(4) 0.0149(9) Uani 1 1 d . . .
C24 C 0.0414(3) 0.2004(3) 0.4500(3) 0.0134(8) Uani 1 1 d . . .
C25 C -0.2150(4) 0.3915(4) 0.4332(4) 0.0206(10) Uani 1 1 d . . .
H25 H -0.2545 0.3499 0.4884 0.025 Uiso 1 1 calc R . .
C26 C -0.2228(4) 0.4913(4) 0.4206(4) 0.0279(12) Uani 1 1 d . . .
H26 H -0.2661 0.5170 0.4667 0.033 Uiso 1 1 calc R . .
C27 C -0.1657(4) 0.5522(4) 0.3390(4) 0.0275(12) Uani 1 1 d . . .
H27 H -0.1689 0.6201 0.3290 0.033 Uiso 1 1 calc R . .
C28 C -0.1037(4) 0.5128(4) 0.2721(4) 0.0249(11) Uani 1 1 d . . .
H28 H -0.0646 0.5534 0.2154 0.030 Uiso 1 1 calc R . .
C29 C -0.1005(4) 0.4133(4) 0.2900(4) 0.0181(9) Uani 1 1 d . . .
C30 C -0.0393(3) 0.3640(4) 0.2229(4) 0.0163(9) Uani 1 1 d . . .
C31 C 0.0549(4) -0.0594(4) 0.1023(4) 0.0214(10) Uani 1 1 d . . .
H31 H 0.1024 -0.0243 0.0536 0.026 Uiso 1 1 calc R . .
C32 C 0.0397(4) -0.1426(4) 0.0977(4) 0.0251(11) Uani 1 1 d . . .
H32 H 0.0767 -0.1645 0.0469 0.030 Uiso 1 1 calc R . .
C33 C -0.0304(4) -0.1928(4) 0.1684(4) 0.0246(11) Uani 1 1 d . . .
H33 H -0.0427 -0.2488 0.1658 0.029 Uiso 1 1 calc R . .
C34 C -0.0825(4) -0.1608(4) 0.2430(4) 0.0227(10) Uani 1 1 d . . .
H34 H -0.1308 -0.1942 0.2921 0.027 Uiso 1 1 calc R . .
C35 C -0.0621(4) -0.0784(4) 0.2440(4) 0.0175(9) Uani 1 1 d . . .
C36 C -0.1099(4) -0.0384(4) 0.3209(4) 0.0162(9) Uani 1 1 d . . .
C1M C -0.3447(6) 0.2626(8) 0.3312(7) 0.070(3) Uani 1 1 d . . .
H2M H -0.3529 0.1930 0.3527 0.105 Uiso 1 1 calc R . .
H3M H -0.3787 0.3132 0.2733 0.105 Uiso 1 1 calc R . .
H4M H -0.3715 0.2825 0.3870 0.105 Uiso 1 1 calc R . .
Cl2 Cl 0.23077(11) 0.39533(12) 0.38115(12) 0.0335(3) Uani 1 1 d . . .
Cl3 Cl 0.47083(11) 0.11244(16) -0.14364(14) 0.0441(4) Uani 1 1 d . . .
O2M O -0.2731(3) -0.2363(4) 0.4053(3) 0.0359(10) Uani 1 1 d . . .
H5M H -0.2731 -0.2607 0.4676 0.054 Uiso 1 1 calc R . .
C2M C -0.3586(6) -0.2387(6) 0.3896(7) 0.053(2) Uani 1 1 d . . .
H6M H -0.4124 -0.2179 0.4357 0.079 Uiso 1 1 calc R . .
H7M H -0.3553 -0.3096 0.4022 0.079 Uiso 1 1 calc R . .
H8M H -0.3689 -0.1904 0.3197 0.079 Uiso 1 1 calc R . .
O3M O 0.0655(3) 0.6206(3) 0.0858(3) 0.0363(10) Uani 1 1 d . . .
H9M H 0.0773 0.6688 0.0285 0.054 Uiso 1 1 calc R . .
C3M C 0.1442(6) 0.5824(7) 0.1399(7) 0.055(2) Uani 1 1 d . . .
H10M H 0.1686 0.6409 0.1267 0.082 Uiso 1 1 calc R . .
H11M H 0.1962 0.5336 0.1179 0.082 Uiso 1 1 calc R . .
H12M H 0.1222 0.5464 0.2124 0.082 Uiso 1 1 calc R . .
O4M O 0.5300(12) 0.4670(13) -0.0616(13) 0.086(4) Uiso 0.50 1 d P . .
H13M H 0.5467 0.4800 -0.1230 0.129 Uiso 0.50 1 calc PR . .
C4M C 0.5975(16) 0.4101(18) -0.0166(17) 0.074(6) Uiso 0.50 1 d P . .
H14M H 0.6513 0.4442 -0.0446 0.111 Uiso 0.50 1 calc PR . .
H15M H 0.6181 0.3449 -0.0237 0.111 Uiso 0.50 1 calc PR . .
H16M H 0.5779 0.3947 0.0550 0.111 Uiso 0.50 1 calc PR . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O4 2.026(3) . ?
Ni1 O2 2.028(3) . ?
Ni1 N10 2.049(4) 2_556 ?
Ni1 N11 2.071(4) 2_556 ?
Ni1 O1 2.175(3) . ?
Ni1 N17 2.282(4) . ?
Ni2 O3 1.999(3) . ?
Ni2 O5 2.003(3) . ?
Ni2 N16 2.035(4) . ?
Ni2 N17 2.091(4) . ?
Ni2 O2 2.176(3) . ?
Ni2 Cl1 2.5723(17) . ?
Ni3 N14 2.012(4) . ?
Ni3 O6 2.030(3) . ?
Ni3 O1 2.057(3) 2_556 ?
Ni3 N13 2.076(4) . ?
Ni3 O1M 2.113(4) . ?
Ni3 N11 2.250(4) . ?
Ni4 O4 1.835(3) . ?
Ni4 N5 1.854(4) . ?
Ni4 N12 1.863(4) . ?
Ni4 N4 1.898(4) . ?
Ni5 O5 1.827(3) . ?
Ni5 N15 1.848(4) . ?
Ni5 N8 1.854(4) . ?
Ni5 N7 1.885(4) . ?
Ni6 O6 1.824(3) . ?
Ni6 N2 1.845(4) 2_556 ?
Ni6 N18 1.847(4) . ?
Ni6 N1 1.887(4) 2_556 ?
O1 N2 1.368(5) . ?
O1 Ni3 2.057(3) 2_556 ?
O2 N5 1.369(5) . ?
O3 N8 1.342(5) . ?
O4 N11 1.412(5) . ?
O5 N14 1.393(5) . ?
O6 N17 1.412(5) . ?
O1M C1M 1.357(9) . ?
O1M H1M 0.95(8) . ?
N1 C1 1.350(7) . ?
N1 C5 1.355(7) . ?
N1 Ni6 1.887(4) 2_556 ?
N2 C6 1.305(6) . ?
N2 Ni6 1.845(4) 2_556 ?
N3 C6 1.341(7) . ?
N3 H3A 0.90(7) . ?
N3 H3B 0.90(5) . ?
N4 C7 1.338(6) . ?
N4 C11 1.359(7) . ?
N5 C12 1.300(6) . ?
N6 C12 1.350(6) . ?
N6 H6A 0.90(5) . ?
N6 H6B 0.90(5) . ?
N7 C13 1.344(7) . ?
N7 C17 1.363(7) . ?
N8 C18 1.305(6) . ?
N9 C18 1.375(7) . ?
N9 H9A 0.90(6) . ?
N9 H9B 0.90(6) . ?
N10 C19 1.341(6) . ?
N10 C23 1.345(6) . ?
N10 Ni1 2.049(4) 2_556 ?
N11 C24 1.344(6) . ?
N11 Ni1 2.071(4) 2_556 ?
N12 C24 1.322(6) . ?
N12 H12A 0.89(7) . ?
N13 C25 1.331(6) . ?
N13 C29 1.358(6) . ?
N14 C30 1.318(6) . ?
N15 C30 1.339(6) . ?
N15 H15A 0.89(5) . ?
N16 C35 1.343(6) . ?
N16 C31 1.343(7) . ?
N17 C36 1.338(6) . ?
N18 C36 1.328(6) . ?
N18 H18A 0.90(7) . ?
C1 C2 1.385(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.469(7) . ?
C7 C8 1.388(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.465(7) . ?
C13 C14 1.387(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.461(7) . ?
C19 C20 1.397(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.487(6) . ?
C25 C26 1.396(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.482(7) . ?
C31 C32 1.394(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.482(7) . ?
C1M H2M 0.9800 . ?
C1M H3M 0.9800 . ?
C1M H4M 0.9800 . ?
O2M C2M 1.376(9) . ?
O2M H5M 0.8400 . ?
C2M H6M 0.9800 . ?
C2M H7M 0.9800 . ?
C2M H8M 0.9800 . ?
O3M C3M 1.423(9) . ?
O3M H9M 0.8400 . ?
C3M H10M 0.9800 . ?
C3M H11M 0.9800 . ?
C3M H12M 0.9800 . ?
O4M C4M 1.20(2) . ?
O4M H13M 0.8400 . ?
C4M H14M 0.9800 . ?
C4M H15M 0.9800 . ?
C4M H16M 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ni1 O2 84.04(13) . . ?
O4 Ni1 N10 178.65(15) . 2_556 ?
O2 Ni1 N10 95.08(15) . 2_556 ?
O4 Ni1 N11 102.23(14) . 2_556 ?
O2 Ni1 N11 172.80(14) . 2_556 ?
N10 Ni1 N11 78.59(16) 2_556 2_556 ?
O4 Ni1 O1 96.56(13) . . ?
O2 Ni1 O1 96.87(13) . . ?
N10 Ni1 O1 84.55(14) 2_556 . ?
N11 Ni1 O1 86.03(14) 2_556 . ?
O4 Ni1 N17 88.34(14) . . ?
O2 Ni1 N17 83.16(14) . . ?
N10 Ni1 N17 90.55(15) 2_556 . ?
N11 Ni1 N17 93.39(15) 2_556 . ?
O1 Ni1 N17 175.08(13) . . ?
O3 Ni2 O5 86.65(14) . . ?
O3 Ni2 N16 91.04(15) . . ?
O5 Ni2 N16 174.84(16) . . ?
O3 Ni2 N17 169.20(15) . . ?
O5 Ni2 N17 103.78(14) . . ?
N16 Ni2 N17 78.79(16) . . ?
O3 Ni2 O2 91.61(14) . . ?
O5 Ni2 O2 97.16(14) . . ?
N16 Ni2 O2 87.51(15) . . ?
N17 Ni2 O2 84.39(14) . . ?
O3 Ni2 Cl1 95.39(12) . . ?
O5 Ni2 Cl1 83.96(11) . . ?
N16 Ni2 Cl1 91.68(12) . . ?
N17 Ni2 Cl1 88.60(12) . . ?
O2 Ni2 Cl1 172.97(10) . . ?
N14 Ni3 O6 104.18(15) . . ?
N14 Ni3 O1 170.96(15) . 2_556 ?
O6 Ni3 O1 82.48(13) . 2_556 ?
N14 Ni3 N13 78.43(16) . . ?
O6 Ni3 N13 173.74(15) . . ?
O1 Ni3 N13 95.57(15) 2_556 . ?
N14 Ni3 O1M 87.56(17) . . ?
O6 Ni3 O1M 86.18(15) . . ?
O1 Ni3 O1M 99.11(16) 2_556 . ?
N13 Ni3 O1M 88.27(16) . . ?
N14 Ni3 N11 89.71(15) . . ?
O6 Ni3 N11 87.39(14) . . ?
O1 Ni3 N11 84.44(13) 2_556 . ?
N13 Ni3 N11 98.37(15) . . ?
O1M Ni3 N11 172.17(16) . . ?
O4 Ni4 N5 89.92(15) . . ?
O4 Ni4 N12 84.47(16) . . ?
N5 Ni4 N12 174.08(17) . . ?
O4 Ni4 N4 172.17(16) . . ?
N5 Ni4 N4 82.78(17) . . ?
N12 Ni4 N4 102.92(18) . . ?
O5 Ni5 N15 84.49(17) . . ?
O5 Ni5 N8 90.35(16) . . ?
N15 Ni5 N8 173.23(19) . . ?
O5 Ni5 N7 170.28(18) . . ?
N15 Ni5 N7 102.09(19) . . ?
N8 Ni5 N7 83.59(19) . . ?
O6 Ni6 N2 89.68(16) . 2_556 ?
O6 Ni6 N18 84.87(16) . . ?
N2 Ni6 N18 174.41(18) 2_556 . ?
O6 Ni6 N1 172.74(17) . 2_556 ?
N2 Ni6 N1 83.11(18) 2_556 2_556 ?
N18 Ni6 N1 102.32(18) . 2_556 ?
N2 O1 Ni3 110.1(3) . 2_556 ?
N2 O1 Ni1 115.3(3) . . ?
Ni3 O1 Ni1 95.81(13) 2_556 . ?
N5 O2 Ni1 112.2(3) . . ?
N5 O2 Ni2 107.5(2) . . ?
Ni1 O2 Ni2 98.07(14) . . ?
N8 O3 Ni2 115.8(3) . . ?
N11 O4 Ni4 114.1(2) . . ?
N11 O4 Ni1 127.4(2) . . ?
Ni4 O4 Ni1 117.90(16) . . ?
N14 O5 Ni5 114.6(3) . . ?
N14 O5 Ni2 124.5(3) . . ?
Ni5 O5 Ni2 120.32(17) . . ?
N17 O6 Ni6 114.2(3) . . ?
N17 O6 Ni3 125.3(3) . . ?
Ni6 O6 Ni3 115.96(17) . . ?
C1M O1M Ni3 135.3(5) . . ?
C1M O1M H1M 112(5) . . ?
Ni3 O1M H1M 97(5) . . ?
C1 N1 C5 119.3(4) . . ?
C1 N1 Ni6 126.7(4) . 2_556 ?
C5 N1 Ni6 114.0(3) . 2_556 ?
C6 N2 O1 117.6(4) . . ?
C6 N2 Ni6 118.2(3) . 2_556 ?
O1 N2 Ni6 124.1(3) . 2_556 ?
C6 N3 H3A 116(4) . . ?
C6 N3 H3B 124(4) . . ?
H3A N3 H3B 113(6) . . ?
C7 N4 C11 118.7(4) . . ?
C7 N4 Ni4 127.6(4) . . ?
C11 N4 Ni4 113.7(3) . . ?
C12 N5 O2 117.6(4) . . ?
C12 N5 Ni4 118.5(3) . . ?
O2 N5 Ni4 123.8(3) . . ?
C12 N6 H6A 111(4) . . ?
C12 N6 H6B 123(4) . . ?
H6A N6 H6B 113(5) . . ?
C13 N7 C17 118.3(5) . . ?
C13 N7 Ni5 127.7(4) . . ?
C17 N7 Ni5 113.8(3) . . ?
C18 N8 O3 118.2(4) . . ?
C18 N8 Ni5 116.9(4) . . ?
O3 N8 Ni5 124.9(3) . . ?
C18 N9 H9A 108(4) . . ?
C18 N9 H9B 115(4) . . ?
H9A N9 H9B 113(6) . . ?
C19 N10 C23 119.4(4) . . ?
C19 N10 Ni1 126.1(3) . 2_556 ?
C23 N10 Ni1 114.4(3) . 2_556 ?
C24 N11 O4 109.1(3) . . ?
C24 N11 Ni1 111.9(3) . 2_556 ?
O4 N11 Ni1 128.2(3) . 2_556 ?
C24 N11 Ni3 110.7(3) . . ?
O4 N11 Ni3 100.8(2) . . ?
Ni1 N11 Ni3 93.15(15) 2_556 . ?
C24 N12 Ni4 111.1(3) . . ?
C24 N12 H12A 117(4) . . ?
Ni4 N12 H12A 131(4) . . ?
C25 N13 C29 118.7(4) . . ?
C25 N13 Ni3 127.0(3) . . ?
C29 N13 Ni3 114.3(3) . . ?
C30 N14 O5 109.9(4) . . ?
C30 N14 Ni3 117.7(3) . . ?
O5 N14 Ni3 131.4(3) . . ?
C30 N15 Ni5 110.7(3) . . ?
C30 N15 H15A 110(4) . . ?
Ni5 N15 H15A 139(4) . . ?
C35 N16 C31 119.5(4) . . ?
C35 N16 Ni2 114.6(3) . . ?
C31 N16 Ni2 125.8(4) . . ?
C36 N17 O6 109.2(4) . . ?
C36 N17 Ni2 109.6(3) . . ?
O6 N17 Ni2 128.2(3) . . ?
C36 N17 Ni1 118.4(3) . . ?
O6 N17 Ni1 97.5(2) . . ?
Ni2 N17 Ni1 93.02(15) . . ?
C36 N18 Ni6 111.2(3) . . ?
C36 N18 H18A 139(4) . . ?
Ni6 N18 H18A 106(4) . . ?
N1 C1 C2 121.4(5) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 117.9(5) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 C6 112.8(4) . . ?
C4 C5 C6 124.8(5) . . ?
N2 C6 N3 124.4(5) . . ?
N2 C6 C5 111.6(4) . . ?
N3 C6 C5 124.0(4) . . ?
N4 C7 C8 122.2(5) . . ?
N4 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 119.1(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 119.2(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 118.6(5) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N4 C11 C10 122.2(5) . . ?
N4 C11 C12 113.2(4) . . ?
C10 C11 C12 124.5(5) . . ?
N5 C12 N6 125.3(4) . . ?
N5 C12 C11 111.7(4) . . ?
N6 C12 C11 122.9(4) . . ?
N7 C13 C14 121.9(5) . . ?
N7 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 119.3(6) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 118.2(5) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
N7 C17 C16 122.5(5) . . ?
N7 C17 C18 112.3(4) . . ?
C16 C17 C18 125.1(5) . . ?
N8 C18 N9 123.2(5) . . ?
N8 C18 C17 113.1(5) . . ?
N9 C18 C17 123.5(4) . . ?
N10 C19 C20 121.6(5) . . ?
N10 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 118.8(5) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
N10 C23 C22 122.1(4) . . ?
N10 C23 C24 114.4(4) . . ?
C22 C23 C24 123.5(4) . . ?
N12 C24 N11 120.4(4) . . ?
N12 C24 C23 125.4(4) . . ?
N11 C24 C23 114.2(4) . . ?
N13 C25 C26 122.5(5) . . ?
N13 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C27 C26 C25 118.4(5) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C28 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 118.5(5) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
N13 C29 C28 122.4(5) . . ?
N13 C29 C30 114.2(4) . . ?
C28 C29 C30 123.4(5) . . ?
N14 C30 N15 120.2(4) . . ?
N14 C30 C29 114.5(4) . . ?
N15 C30 C29 125.3(4) . . ?
N16 C31 C32 121.5(5) . . ?
N16 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 118.9(5) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 119.6(5) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 118.3(5) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
N16 C35 C34 122.2(5) . . ?
N16 C35 C36 113.8(4) . . ?
C34 C35 C36 124.0(5) . . ?
N18 C36 N17 120.1(4) . . ?
N18 C36 C35 124.6(4) . . ?
N17 C36 C35 115.4(4) . . ?
O1M C1M H2M 109.5 . . ?
O1M C1M H3M 109.5 . . ?
H2M C1M H3M 109.5 . . ?
O1M C1M H4M 109.5 . . ?
H2M C1M H4M 109.5 . . ?
H3M C1M H4M 109.5 . . ?
C2M O2M H5M 109.5 . . ?
O2M C2M H6M 109.5 . . ?
O2M C2M H7M 109.5 . . ?
H6M C2M H7M 109.5 . . ?
O2M C2M H8M 109.5 . . ?
H6M C2M H8M 109.5 . . ?
H7M C2M H8M 109.5 . . ?
C3M O3M H9M 109.5 . . ?
O3M C3M H10M 109.5 . . ?
O3M C3M H11M 109.5 . . ?
H10M C3M H11M 109.5 . . ?
O3M C3M H12M 109.5 . . ?
H10M C3M H12M 109.5 . . ?
H11M C3M H12M 109.5 . . ?
C4M O4M H13M 109.5 . . ?
O4M C4M H14M 109.5 . . ?
O4M C4M H15M 109.5 . . ?
H14M C4M H15M 109.5 . . ?
O4M C4M H16M 109.5 . . ?
H14M C4M H16M 109.5 . . ?
H15M C4M H16M 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ni1 O1 N2 -19.7(3) . . . . ?
O2 Ni1 O1 N2 65.1(3) . . . . ?
N10 Ni1 O1 N2 159.6(3) 2_556 . . . ?
N11 Ni1 O1 N2 -121.5(3) 2_556 . . . ?
O4 Ni1 O1 Ni3 95.86(13) . . . 2_556 ?
O2 Ni1 O1 Ni3 -179.39(12) . . . 2_556 ?
N10 Ni1 O1 Ni3 -84.91(15) 2_556 . . 2_556 ?
N11 Ni1 O1 Ni3 -6.01(14) 2_556 . . 2_556 ?
O4 Ni1 O2 N5 32.3(3) . . . . ?
N10 Ni1 O2 N5 -148.7(3) 2_556 . . . ?
O1 Ni1 O2 N5 -63.6(3) . . . . ?
N17 Ni1 O2 N5 121.4(3) . . . . ?
O4 Ni1 O2 Ni2 -80.36(14) . . . . ?
N10 Ni1 O2 Ni2 98.62(15) 2_556 . . . ?
O1 Ni1 O2 Ni2 -176.28(12) . . . . ?
N17 Ni1 O2 Ni2 8.67(13) . . . . ?
O3 Ni2 O2 N5 64.2(3) . . . . ?
O5 Ni2 O2 N5 -22.6(3) . . . . ?
N16 Ni2 O2 N5 155.2(3) . . . . ?
N17 Ni2 O2 N5 -125.8(3) . . . . ?
O3 Ni2 O2 Ni1 -179.39(14) . . . . ?
O5 Ni2 O2 Ni1 93.78(14) . . . . ?
N16 Ni2 O2 Ni1 -88.42(16) . . . . ?
N17 Ni2 O2 Ni1 -9.45(15) . . . . ?
O5 Ni2 O3 N8 12.0(3) . . . . ?
N16 Ni2 O3 N8 -172.6(3) . . . . ?
N17 Ni2 O3 N8 -153.1(7) . . . . ?
O2 Ni2 O3 N8 -85.1(3) . . . . ?
Cl1 Ni2 O3 N8 95.6(3) . . . . ?
N5 Ni4 O4 N11 -170.0(3) . . . . ?
N12 Ni4 O4 N11 8.1(3) . . . . ?
N5 Ni4 O4 Ni1 18.5(2) . . . . ?
N12 Ni4 O4 Ni1 -163.4(2) . . . . ?
O2 Ni1 O4 N11 160.6(3) . . . . ?
N11 Ni1 O4 N11 -15.8(4) 2_556 . . . ?
O1 Ni1 O4 N11 -103.2(3) . . . . ?
N17 Ni1 O4 N11 77.3(3) . . . . ?
O2 Ni1 O4 Ni4 -29.20(19) . . . . ?
N11 Ni1 O4 Ni4 154.40(19) 2_556 . . . ?
O1 Ni1 O4 Ni4 67.06(19) . . . . ?
N17 Ni1 O4 Ni4 -112.5(2) . . . . ?
N15 Ni5 O5 N14 2.5(3) . . . . ?
N8 Ni5 O5 N14 -173.1(3) . . . . ?
N15 Ni5 O5 Ni2 174.4(2) . . . . ?
N8 Ni5 O5 Ni2 -1.2(2) . . . . ?
O3 Ni2 O5 N14 166.3(4) . . . . ?
N17 Ni2 O5 N14 -16.6(4) . . . . ?
O2 Ni2 O5 N14 -102.5(3) . . . . ?
Cl1 Ni2 O5 N14 70.5(3) . . . . ?
O3 Ni2 O5 Ni5 -4.9(2) . . . . ?
N17 Ni2 O5 Ni5 172.3(2) . . . . ?
O2 Ni2 O5 Ni5 86.4(2) . . . . ?
Cl1 Ni2 O5 Ni5 -100.6(2) . . . . ?
N2 Ni6 O6 N17 175.7(3) 2_556 . . . ?
N18 Ni6 O6 N17 -5.5(3) . . . . ?
N2 Ni6 O6 Ni3 -27.0(2) 2_556 . . . ?
N18 Ni6 O6 Ni3 151.8(2) . . . . ?
N14 Ni3 O6 N17 6.0(4) . . . . ?
O1 Ni3 O6 N17 -167.8(3) 2_556 . . . ?
O1M Ni3 O6 N17 92.5(3) . . . . ?
N11 Ni3 O6 N17 -83.0(3) . . . . ?
N14 Ni3 O6 Ni6 -148.53(19) . . . . ?
O1 Ni3 O6 Ni6 37.70(18) 2_556 . . . ?
O1M Ni3 O6 Ni6 -62.0(2) . . . . ?
N11 Ni3 O6 Ni6 122.4(2) . . . . ?
N14 Ni3 O1M C1M -174.5(8) . . . . ?
O6 Ni3 O1M C1M 81.1(8) . . . . ?
O1 Ni3 O1M C1M -0.6(8) 2_556 . . . ?
N13 Ni3 O1M C1M -96.0(8) . . . . ?
Ni3 O1 N2 C6 146.4(4) 2_556 . . . ?
Ni1 O1 N2 C6 -106.6(4) . . . . ?
Ni3 O1 N2 Ni6 -31.2(4) 2_556 . . 2_556 ?
Ni1 O1 N2 Ni6 75.8(4) . . . 2_556 ?
N5 Ni4 N4 C7 175.9(5) . . . . ?
N12 Ni4 N4 C7 -2.4(5) . . . . ?
N5 Ni4 N4 C11 -2.3(3) . . . . ?
N12 Ni4 N4 C11 179.3(3) . . . . ?
Ni1 O2 N5 C12 151.4(3) . . . . ?
Ni2 O2 N5 C12 -101.9(4) . . . . ?
Ni1 O2 N5 Ni4 -30.8(4) . . . . ?
Ni2 O2 N5 Ni4 75.9(3) . . . . ?
O4 Ni4 N5 C12 -173.9(4) . . . . ?
N4 Ni4 N5 C12 3.2(4) . . . . ?
O4 Ni4 N5 O2 8.3(3) . . . . ?
N4 Ni4 N5 O2 -174.6(4) . . . . ?
N15 Ni5 N7 C13 3.3(5) . . . . ?
N8 Ni5 N7 C13 179.6(5) . . . . ?
N15 Ni5 N7 C17 178.6(4) . . . . ?
N8 Ni5 N7 C17 -5.1(4) . . . . ?
Ni2 O3 N8 C18 163.5(4) . . . . ?
Ni2 O3 N8 Ni5 -17.5(5) . . . . ?
O5 Ni5 N8 C18 -169.4(4) . . . . ?
N7 Ni5 N8 C18 3.0(4) . . . . ?
O5 Ni5 N8 O3 11.6(4) . . . . ?
N7 Ni5 N8 O3 -176.0(4) . . . . ?
Ni4 O4 N11 C24 -10.0(4) . . . . ?
Ni1 O4 N11 C24 160.5(3) . . . . ?
Ni4 O4 N11 Ni1 -150.7(2) . . . 2_556 ?
Ni1 O4 N11 Ni1 19.8(5) . . . 2_556 ?
Ni4 O4 N11 Ni3 106.5(2) . . . . ?
Ni1 O4 N11 Ni3 -83.0(3) . . . . ?
N14 Ni3 N11 C24 64.1(3) . . . . ?
O6 Ni3 N11 C24 168.3(3) . . . . ?
O1 Ni3 N11 C24 -109.0(3) 2_556 . . . ?
N13 Ni3 N11 C24 -14.2(3) . . . . ?
N14 Ni3 N11 O4 -51.2(2) . . . . ?
O6 Ni3 N11 O4 53.0(2) . . . . ?
O1 Ni3 N11 O4 135.7(2) 2_556 . . . ?
N13 Ni3 N11 O4 -129.5(2) . . . . ?
N14 Ni3 N11 Ni1 178.90(15) . . . 2_556 ?
O6 Ni3 N11 Ni1 -76.89(14) . . . 2_556 ?
O1 Ni3 N11 Ni1 5.80(14) 2_556 . . 2_556 ?
N13 Ni3 N11 Ni1 100.64(16) . . . 2_556 ?
O4 Ni4 N12 C24 -4.3(3) . . . . ?
N4 Ni4 N12 C24 178.4(3) . . . . ?
N14 Ni3 N13 C25 174.1(5) . . . . ?
O1 Ni3 N13 C25 -12.7(4) 2_556 . . . ?
O1M Ni3 N13 C25 86.3(4) . . . . ?
N11 Ni3 N13 C25 -97.9(4) . . . . ?
N14 Ni3 N13 C29 -6.1(3) . . . . ?
O1 Ni3 N13 C29 167.0(3) 2_556 . . . ?
O1M Ni3 N13 C29 -94.0(4) . . . . ?
N11 Ni3 N13 C29 81.8(4) . . . . ?
Ni5 O5 N14 C30 -2.8(5) . . . . ?
Ni2 O5 N14 C30 -174.3(3) . . . . ?
Ni5 O5 N14 Ni3 -170.9(2) . . . . ?
Ni2 O5 N14 Ni3 17.5(6) . . . . ?
O6 Ni3 N14 C30 -177.2(4) . . . . ?
N13 Ni3 N14 C30 8.6(4) . . . . ?
O1M Ni3 N14 C30 97.4(4) . . . . ?
N11 Ni3 N14 C30 -90.0(4) . . . . ?
O6 Ni3 N14 O5 -9.9(4) . . . . ?
N13 Ni3 N14 O5 176.0(4) . . . . ?
O1M Ni3 N14 O5 -95.3(4) . . . . ?
N11 Ni3 N14 O5 77.4(4) . . . . ?
O5 Ni5 N15 C30 -1.6(4) . . . . ?
N7 Ni5 N15 C30 -174.4(4) . . . . ?
O3 Ni2 N16 C35 -167.0(4) . . . . ?
N17 Ni2 N16 C35 16.7(3) . . . . ?
O2 Ni2 N16 C35 101.4(4) . . . . ?
Cl1 Ni2 N16 C35 -71.6(3) . . . . ?
O3 Ni2 N16 C31 9.0(4) . . . . ?
N17 Ni2 N16 C31 -167.3(4) . . . . ?
O2 Ni2 N16 C31 -82.5(4) . . . . ?
Cl1 Ni2 N16 C31 104.5(4) . . . . ?
Ni6 O6 N17 C36 7.2(4) . . . . ?
Ni3 O6 N17 C36 -147.8(3) . . . . ?
Ni6 O6 N17 Ni2 143.8(2) . . . . ?
Ni3 O6 N17 Ni2 -11.2(5) . . . . ?
Ni6 O6 N17 Ni1 -116.4(2) . . . . ?
Ni3 O6 N17 Ni1 88.7(3) . . . . ?
O3 Ni2 N17 C36 -44.6(10) . . . . ?
O5 Ni2 N17 C36 150.7(3) . . . . ?
N16 Ni2 N17 C36 -24.7(3) . . . . ?
O2 Ni2 N17 C36 -113.3(3) . . . . ?
Cl1 Ni2 N17 C36 67.3(3) . . . . ?
O3 Ni2 N17 O6 178.9(7) . . . . ?
O5 Ni2 N17 O6 14.3(4) . . . . ?
N16 Ni2 N17 O6 -161.2(4) . . . . ?
O2 Ni2 N17 O6 110.3(4) . . . . ?
Cl1 Ni2 N17 O6 -69.2(4) . . . . ?
O3 Ni2 N17 Ni1 77.0(9) . . . . ?
O5 Ni2 N17 Ni1 -87.70(16) . . . . ?
N16 Ni2 N17 Ni1 96.88(16) . . . . ?
O2 Ni2 N17 Ni1 8.32(13) . . . . ?
Cl1 Ni2 N17 Ni1 -171.13(11) . . . . ?
O4 Ni1 N17 C36 -170.5(3) . . . . ?
O2 Ni1 N17 C36 105.3(4) . . . . ?
N10 Ni1 N17 C36 10.2(4) 2_556 . . . ?
N11 Ni1 N17 C36 -68.4(4) 2_556 . . . ?
O4 Ni1 N17 O6 -53.9(2) . . . . ?
O2 Ni1 N17 O6 -138.1(2) . . . . ?
N10 Ni1 N17 O6 126.8(2) 2_556 . . . ?
N11 Ni1 N17 O6 48.2(2) 2_556 . . . ?
O4 Ni1 N17 Ni2 75.24(14) . . . . ?
O2 Ni1 N17 Ni2 -8.95(14) . . . . ?
N10 Ni1 N17 Ni2 -104.00(16) 2_556 . . . ?
N11 Ni1 N17 Ni2 177.40(14) 2_556 . . . ?
O6 Ni6 N18 C36 2.6(3) . . . . ?
N1 Ni6 N18 C36 -178.5(3) 2_556 . . . ?
C5 N1 C1 C2 1.1(8) . . . . ?
Ni6 N1 C1 C2 -176.3(5) 2_556 . . . ?
N1 C1 C2 C3 -2.1(10) . . . . ?
C1 C2 C3 C4 2.0(10) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C1 N1 C5 C4 0.0(8) . . . . ?
Ni6 N1 C5 C4 177.8(4) 2_556 . . . ?
C1 N1 C5 C6 -176.8(5) . . . . ?
Ni6 N1 C5 C6 1.0(5) 2_556 . . . ?
C3 C4 C5 N1 -0.2(8) . . . . ?
C3 C4 C5 C6 176.2(5) . . . . ?
O1 N2 C6 N3 -2.8(7) . . . . ?
Ni6 N2 C6 N3 175.0(4) 2_556 . . . ?
O1 N2 C6 C5 176.4(4) . . . . ?
Ni6 N2 C6 C5 -5.9(5) 2_556 . . . ?
N1 C5 C6 N2 3.0(6) . . . . ?
C4 C5 C6 N2 -173.7(5) . . . . ?
N1 C5 C6 N3 -177.9(5) . . . . ?
C4 C5 C6 N3 5.4(8) . . . . ?
C11 N4 C7 C8 0.8(9) . . . . ?
Ni4 N4 C7 C8 -177.3(5) . . . . ?
N4 C7 C8 C9 -0.8(10) . . . . ?
C7 C8 C9 C10 0.2(10) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C7 N4 C11 C10 -0.4(8) . . . . ?
Ni4 N4 C11 C10 178.0(4) . . . . ?
C7 N4 C11 C12 -177.2(5) . . . . ?
Ni4 N4 C11 C12 1.2(5) . . . . ?
C9 C10 C11 N4 -0.1(8) . . . . ?
C9 C10 C11 C12 176.3(5) . . . . ?
O2 N5 C12 N6 -1.4(7) . . . . ?
Ni4 N5 C12 N6 -179.4(4) . . . . ?
O2 N5 C12 C11 174.6(4) . . . . ?
Ni4 N5 C12 C11 -3.3(5) . . . . ?
N4 C11 C12 N5 1.2(6) . . . . ?
C10 C11 C12 N5 -175.5(5) . . . . ?
N4 C11 C12 N6 177.4(4) . . . . ?
C10 C11 C12 N6 0.7(8) . . . . ?
C17 N7 C13 C14 -1.8(9) . . . . ?
Ni5 N7 C13 C14 173.4(5) . . . . ?
N7 C13 C14 C15 0.5(10) . . . . ?
C13 C14 C15 C16 1.7(10) . . . . ?
C14 C15 C16 C17 -2.4(10) . . . . ?
C13 N7 C17 C16 1.0(8) . . . . ?
Ni5 N7 C17 C16 -174.8(4) . . . . ?
C13 N7 C17 C18 -178.1(5) . . . . ?
Ni5 N7 C17 C18 6.1(6) . . . . ?
C15 C16 C17 N7 1.1(9) . . . . ?
C15 C16 C17 C18 -179.9(6) . . . . ?
O3 N8 C18 N9 3.7(7) . . . . ?
Ni5 N8 C18 N9 -175.4(4) . . . . ?
O3 N8 C18 C17 178.6(4) . . . . ?
Ni5 N8 C18 C17 -0.4(6) . . . . ?
N7 C17 C18 N8 -3.7(6) . . . . ?
C16 C17 C18 N8 177.2(5) . . . . ?
N7 C17 C18 N9 171.2(5) . . . . ?
C16 C17 C18 N9 -7.8(8) . . . . ?
C23 N10 C19 C20 -0.7(7) . . . . ?
Ni1 N10 C19 C20 177.8(4) 2_556 . . . ?
N10 C19 C20 C21 -1.9(8) . . . . ?
C19 C20 C21 C22 2.4(8) . . . . ?
C20 C21 C22 C23 -0.4(8) . . . . ?
C19 N10 C23 C22 2.9(7) . . . . ?
Ni1 N10 C23 C22 -175.9(4) 2_556 . . . ?
C19 N10 C23 C24 -175.1(4) . . . . ?
Ni1 N10 C23 C24 6.2(5) 2_556 . . . ?
C21 C22 C23 N10 -2.3(8) . . . . ?
C21 C22 C23 C24 175.5(5) . . . . ?
Ni4 N12 C24 N11 -0.6(6) . . . . ?
Ni4 N12 C24 C23 -179.5(4) . . . . ?
O4 N11 C24 N12 6.8(6) . . . . ?
Ni1 N11 C24 N12 154.4(4) 2_556 . . . ?
Ni3 N11 C24 N12 -103.2(4) . . . . ?
O4 N11 C24 C23 -174.1(4) . . . . ?
Ni1 N11 C24 C23 -26.5(5) 2_556 . . . ?
Ni3 N11 C24 C23 75.9(4) . . . . ?
N10 C23 C24 N12 -167.1(4) . . . . ?
C22 C23 C24 N12 15.0(8) . . . . ?
N10 C23 C24 N11 13.9(6) . . . . ?
C22 C23 C24 N11 -164.0(5) . . . . ?
C29 N13 C25 C26 -2.4(8) . . . . ?
Ni3 N13 C25 C26 177.3(4) . . . . ?
N13 C25 C26 C27 0.8(9) . . . . ?
C25 C26 C27 C28 0.7(9) . . . . ?
C26 C27 C28 C29 -0.7(9) . . . . ?
C25 N13 C29 C28 2.4(8) . . . . ?
Ni3 N13 C29 C28 -177.3(4) . . . . ?
C25 N13 C29 C30 -177.0(4) . . . . ?
Ni3 N13 C29 C30 3.3(5) . . . . ?
C27 C28 C29 N13 -0.9(8) . . . . ?
C27 C28 C29 C30 178.5(5) . . . . ?
O5 N14 C30 N15 1.5(6) . . . . ?
Ni3 N14 C30 N15 171.4(4) . . . . ?
O5 N14 C30 C29 -179.3(4) . . . . ?
Ni3 N14 C30 C29 -9.4(6) . . . . ?
Ni5 N15 C30 N14 0.5(6) . . . . ?
Ni5 N15 C30 C29 -178.7(4) . . . . ?
N13 C29 C30 N14 3.7(6) . . . . ?
C28 C29 C30 N14 -175.7(5) . . . . ?
N13 C29 C30 N15 -177.1(5) . . . . ?
C28 C29 C30 N15 3.5(8) . . . . ?
C35 N16 C31 C32 1.1(7) . . . . ?
Ni2 N16 C31 C32 -174.8(4) . . . . ?
N16 C31 C32 C33 0.6(8) . . . . ?
C31 C32 C33 C34 -1.1(8) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C31 N16 C35 C34 -2.3(7) . . . . ?
Ni2 N16 C35 C34 174.0(4) . . . . ?
C31 N16 C35 C36 177.5(4) . . . . ?
Ni2 N16 C35 C36 -6.2(5) . . . . ?
C33 C34 C35 N16 1.8(8) . . . . ?
C33 C34 C35 C36 -178.0(5) . . . . ?
Ni6 N18 C36 N17 1.1(6) . . . . ?
Ni6 N18 C36 C35 -178.3(4) . . . . ?
O6 N17 C36 N18 -5.3(6) . . . . ?
Ni2 N17 C36 N18 -150.3(4) . . . . ?
Ni1 N17 C36 N18 104.8(4) . . . . ?
O6 N17 C36 C35 174.1(4) . . . . ?
Ni2 N17 C36 C35 29.1(5) . . . . ?
Ni1 N17 C36 C35 -75.8(5) . . . . ?
N16 C35 C36 N18 163.2(5) . . . . ?
C34 C35 C36 N18 -17.0(8) . . . . ?
N16 C35 C36 N17 -16.2(6) . . . . ?
C34 C35 C36 N17 163.6(5) . . . . ?

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
O1M H1M Cl1 0.95(8) 2.26(8) 3.190(5) 167(7) .
N3 H3B Cl3 0.90(5) 2.35(5) 3.247(5) 169(6) 2_655
N6 H6B Cl3 0.90(5) 2.57(4) 3.359(5) 146(6) 2_655
N9 H9B Cl3 0.90(6) 2.39(4) 3.284(5) 174(6) .
N12 H12A Cl2 0.89(7) 2.61(7) 3.501(4) 176(6) .
N15 H15A O3M 0.89(5) 2.30(6) 3.172(6) 164(6) .
N18 H18A O2M 0.90(7) 2.35(7) 3.162(6) 151(6) .
O2M H5M Cl2 0.84 2.30 3.060(5) 151.4 2_556
O3M H9M Cl1 0.84 2.42 3.238(5) 163.8 2_565

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         4.818
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.208
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SP1208
_database_code_depnum_ccdc_archive 'CCDC 1502969'
_audit_update_record             
;
2016-09-09 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '06 September 2016'

# ========================================================================= #

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.6742(9)
_cell_length_b                   17.3665(17)
_cell_length_c                   19.7073(10)
_cell_angle_alpha                106.175(3)
_cell_angle_beta                 113.293(2)
_cell_angle_gamma                99.202(4)
_cell_volume                     4792.3(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9655
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      30.32

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             2408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.672
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   
;
 SADABS (Sheldrick, 1997)
;

_exptl_special_details           
; 
 See details in the main paper 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            321514
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.527
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995


_reflns_number_total             21715
_reflns_number_gt                16524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+18.9643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21715
_refine_ls_number_parameters     1440
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

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 .

_refine_diff_density_max         1.194
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.117

