# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_H5mx
_database_code_depnum_ccdc_archive 'CCDC 1041252'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H38 N6 Ni S2'
_chemical_formula_weight         797.65

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P65

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'

_cell_length_a                   10.8390(15)
_cell_length_b                   10.8390(15)
_cell_length_c                   59.167(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6019.9(17)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4048
_cell_measurement_theta_min      12.00
_cell_measurement_theta_max      26.89

_exptl_crystal_description       octahedral
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7318
_exptl_absorpt_correction_T_max  0.8638
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16125
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         12.00
_diffrn_reflns_theta_max         26.89
_reflns_number_total             5150
_reflns_number_gt                4048
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0646P)²+0.4672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.025(18)
_refine_ls_number_reflns         5150
_refine_ls_number_parameters     667
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.36776(6) 0.73566(4) 0.149638(14) 0.0483(2) Uani 1 1 d . . .
S1 S 0.00656(16) 0.71802(18) 0.10012(3) 0.0840(5) Uani 1 1 d . . .
N1 N 0.2128(5) 0.7375(5) 0.13017(8) 0.0641(11) Uani 1 1 d . . .
C1 C 0.1259(5) 0.7293(5) 0.11778(8) 0.0521(10) Uani 1 1 d . . .
S2 S 0.71168(18) 0.71827(18) 0.19916(3) 0.0845(5) Uani 1 1 d . . .
N2 N 0.5241(4) 0.7378(5) 0.16905(8) 0.0636(11) Uani 1 1 d . . .
C2 C 0.6037(5) 0.7291(5) 0.18140(8) 0.0528(10) Uani 1 1 d . . .
N3 N 0.2568(4) 0.7360(4) 0.17990(7) 0.0548(9) Uani 1 1 d . . .
C3 C 0.1129(6) 0.6832(5) 0.17950(9) 0.0596(11) Uani 1 1 d . . .
H3 H 0.0638 0.6472 0.1656 0.072 Uiso 1 1 calc R A .
N4 N 0.4793(4) 0.7361(4) 0.11948(7) 0.0557(10) Uani 1 1 d . . .
C4 C 0.0366(5) 0.6795(5) 0.19785(9) 0.0600(11) Uani 1 1 d . . .
H4 H -0.0629 0.6438 0.1965 0.072 Uiso 1 1 calc R . .
C5 C 0.1038(6) 0.7284(5) 0.21901(10) 0.0613(12) Uani 1 1 d . . .
C6 C 0.0305(7) 0.7277(6) 0.23925(11) 0.0744(15) Uani 1 1 d . . .
H6 H -0.0689 0.6946 0.2389 0.089 Uiso 1 1 calc R . .
C7 C 0.1034(8) 0.7743(7) 0.25886(13) 0.091(2) Uani 1 1 d . . .
H7 H 0.0539 0.7673 0.2725 0.109 Uiso 1 1 calc R A .
C8 C 0.2511(9) 0.8328(9) 0.25924(13) 0.097(2) Uani 1 1 d . . .
H8 H 0.3010 0.8695 0.2730 0.116 Uiso 1 1 calc R . .
C9 C 0.3256(7) 0.8385(8) 0.24035(11) 0.0891(19) Uani 1 1 d . . .
H9 H 0.4260 0.8780 0.2409 0.107 Uiso 1 1 calc R A .
C10 C 0.2510(6) 0.7845(6) 0.21989(10) 0.0689(13) Uani 1 1 d . . .
C11 C 0.3216(5) 0.7865(5) 0.19959(10) 0.0662(12) Uani 1 1 d . . .
H11 H 0.4221 0.8267 0.2001 0.079 Uiso 1 1 calc R A .
C12 C 0.5708(5) 0.6843(5) 0.11992(9) 0.0580(11) Uani 1 1 d . . .
H12 H 0.5850 0.6499 0.1339 0.070 Uiso 1 1 calc R A .
C13 C 0.6431(5) 0.6793(5) 0.10146(9) 0.0585(11) Uani 1 1 d . . .
H13 H 0.7057 0.6422 0.1028 0.070 Uiso 1 1 calc R . .
C14 C 0.6253(6) 0.7288(5) 0.08037(10) 0.0625(12) Uani 1 1 d . . .
C15 C 0.6955(7) 0.7271(6) 0.05987(11) 0.0742(15) Uani 1 1 d . . .
H15 H 0.7610 0.6931 0.0601 0.089 Uiso 1 1 calc R . .
C16 C 0.6690(10) 0.7731(8) 0.04054(13) 0.093(2) Uani 1 1 d . . .
H16 H 0.7105 0.7646 0.0269 0.111 Uiso 1 1 calc R A .
C17 C 0.5810(11) 0.8339(9) 0.03994(13) 0.094(2) Uani 1 1 d . . .
H17 H 0.5680 0.8713 0.0262 0.113 Uiso 1 1 calc R . .
C18 C 0.5146(10) 0.8390(8) 0.05902(11) 0.0877(18) Uani 1 1 d . . .
H18 H 0.4551 0.8801 0.0586 0.105 Uiso 1 1 calc R A .
C19 C 0.5330(7) 0.7838(6) 0.07955(10) 0.0680(13) Uani 1 1 d . . .
C20 C 0.4633(6) 0.7854(6) 0.09983(10) 0.0658(12) Uani 1 1 d . . .
H20 H 0.4017 0.8241 0.0993 0.079 Uiso 1 1 calc R A .
C21 C 0.2040(8) 0.4237(10) 0.1371(3) 0.040(2) Uani 0.50 1 d P A 2
H21 H 0.2154 0.4627 0.1223 0.047 Uiso 0.50 1 calc PR A 2
C22 C 0.1293(11) 0.2735(15) 0.1407(3) 0.040(2) Uani 0.50 1 d P A 2
C23 C 0.0731(10) 0.1799(10) 0.1213(3) 0.055(2) Uani 0.50 1 d P A 2
H23 H 0.0891 0.2186 0.1065 0.066 Uiso 0.50 1 calc PR A 2
C24 C -0.005(2) 0.032(2) 0.1245(4) 0.073(5) Uani 0.50 1 d P A 2
H24 H -0.0406 -0.0321 0.1121 0.087 Uiso 0.50 1 calc PR A 2
C25 C -0.028(4) -0.017(5) 0.1470(7) 0.067(8) Uani 0.50 1 d P A 2
H25 H -0.0893 -0.1163 0.1497 0.080 Uiso 0.50 1 calc PR A 2
C26 C 0.0318(16) 0.069(2) 0.1649(4) 0.063(4) Uani 0.50 1 d P A 2
H26 H 0.0225 0.0313 0.1797 0.076 Uiso 0.50 1 calc PR A 2
C27 C 0.1074(11) 0.2144(18) 0.1613(3) 0.047(4) Uani 0.50 1 d P A 2
C28 C 0.1709(9) 0.3128(9) 0.18002(16) 0.0452(19) Uani 0.50 1 d P A 2
H28 H 0.1617 0.2783 0.1950 0.054 Uiso 0.50 1 calc PR A 2
C29 C 0.2441(10) 0.4555(10) 0.1757(3) 0.045(2) Uani 0.50 1 d P A 2
H29 H 0.2874 0.5212 0.1878 0.054 Uiso 0.50 1 calc PR A 2
C30 C 0.2109(10) 0.4557(10) 0.1233(2) 0.047(2) Uani 0.50 1 d P B 1
H30 H 0.2306 0.5180 0.1108 0.056 Uiso 0.50 1 calc PR B 1
C31 C 0.1439(10) 0.3144(10) 0.11925(16) 0.049(2) Uani 0.50 1 d P B 1
H31 H 0.1218 0.2809 0.1041 0.059 Uiso 0.50 1 calc PR B 1
C32 C 0.1067(12) 0.2176(15) 0.1367(3) 0.037(3) Uani 0.50 1 d P B 1
C33 C 0.0335(15) 0.0636(15) 0.1336(4) 0.055(3) Uani 0.50 1 d P B 1
H33 H 0.0086 0.0248 0.1188 0.065 Uiso 0.50 1 calc PR B 1
C34 C 0.001(4) -0.024(3) 0.1514(7) 0.059(7) Uani 0.50 1 d P B 1
H34 H -0.0443 -0.1237 0.1492 0.070 Uiso 0.50 1 calc PR B 1
C35 C 0.0359(16) 0.0367(16) 0.1742(4) 0.067(4) Uani 0.50 1 d P B 1
H35 H 0.0070 -0.0268 0.1867 0.080 Uiso 0.50 1 calc PR B 1
C36 C 0.1086(10) 0.1813(11) 0.1785(3) 0.054(2) Uani 0.50 1 d P B 1
H36 H 0.1323 0.2167 0.1935 0.065 Uiso 0.50 1 calc PR B 1
C37 C 0.1455(14) 0.2720(14) 0.1605(2) 0.040(2) Uani 0.50 1 d P B 1
C38 C 0.2192(9) 0.4237(12) 0.1622(2) 0.0371(17) Uani 0.50 1 d P B 1
H38 H 0.2469 0.4636 0.1769 0.045 Uiso 0.50 1 calc PR B 1
C39 C 0.4590(15) 1.0451(14) 0.15337(16) 0.044(2) Uani 0.50 1 d P C 4
H39 H 0.3608 1.0035 0.1570 0.053 Uiso 0.50 1 calc PR C 4
C40 C 0.5396(18) 1.193(2) 0.1530(3) 0.045(4) Uani 0.50 1 d P C 4
C41 C 0.4773(11) 1.2771(12) 0.15873(17) 0.049(2) Uani 0.50 1 d P C 4
H41 H 0.3794 1.2325 0.1627 0.058 Uiso 0.50 1 calc PR C 4
C42 C 0.5574(13) 1.4198(10) 0.1584(2) 0.057(2) Uani 0.50 1 d P C 4
H42 H 0.5171 1.4764 0.1629 0.068 Uiso 0.50 1 calc PR C 4
C43 C 0.700(3) 1.4856(19) 0.1516(3) 0.055(3) Uani 0.50 1 d P C 4
H43 H 0.7546 1.5867 0.1510 0.066 Uiso 0.50 1 calc PR C 4
C44 C 0.7644(13) 1.408(2) 0.1458(2) 0.053(3) Uani 0.50 1 d P C 4
H44 H 0.8615 1.4543 0.1413 0.064 Uiso 0.50 1 calc PR C 4
C45 C 0.6825(13) 1.2603(18) 0.1467(2) 0.044(3) Uani 0.50 1 d P C 4
C46 C 0.7379(11) 1.1659(13) 0.14228(19) 0.057(3) Uani 0.50 1 d P C 4
H46 H 0.8354 1.2050 0.1383 0.068 Uiso 0.50 1 calc PR C 4
C47 C 0.6539(11) 1.0244(9) 0.14363(18) 0.051(2) Uani 0.50 1 d P C 4
H47 H 0.6940 0.9654 0.1408 0.061 Uiso 0.50 1 calc PR C 4
C48 C 0.3677(13) 1.0227(10) 0.15577(17) 0.051(2) Uani 0.50 1 d P D 3
H48 H 0.2686 0.9643 0.1586 0.061 Uiso 0.50 1 calc PR D 3
C49 C 0.4305(10) 1.1691(13) 0.15709(17) 0.050(2) Uani 0.50 1 d P D 3
H49 H 0.3744 1.2107 0.1610 0.060 Uiso 0.50 1 calc PR D 3
C50 C 0.575(2) 1.256(2) 0.1527(3) 0.048(4) Uani 0.50 1 d P D 3
C51 C 0.6426(19) 1.409(2) 0.1538(2) 0.053(3) Uani 0.50 1 d P D 3
H51 H 0.5910 1.4542 0.1584 0.064 Uiso 0.50 1 calc PR D 3
C52 C 0.783(3) 1.4861(19) 0.1482(3) 0.072(4) Uani 0.50 1 d P D 3
H52 H 0.8299 1.5871 0.1491 0.086 Uiso 0.50 1 calc PR D 3
C53 C 0.8608(13) 1.4186(10) 0.1407(2) 0.060(3) Uani 0.50 1 d P D 3
H53 H 0.9575 1.4756 0.1363 0.072 Uiso 0.50 1 calc PR D 3
C54 C 0.7993(10) 1.2774(12) 0.14008(18) 0.052(2) Uani 0.50 1 d P D 3
H54 H 0.8523 1.2336 0.1354 0.063 Uiso 0.50 1 calc PR D 3
C55 C 0.6544(14) 1.1926(18) 0.1464(2) 0.041(3) Uani 0.50 1 d P D 3
C56 C 0.5802(17) 1.0407(16) 0.14581(15) 0.0423(19) Uani 0.50 1 d P D 3
H56 H 0.6316 0.9942 0.1418 0.051 Uiso 0.50 1 calc PR D 3
C111 C 0.2353(8) 0.3584(7) 0.24033(12) 0.0820(18) Uani 1 1 d . . .
C112 C 0.3627(9) 0.3636(9) 0.2331(2) 0.105(2) Uani 1 1 d . E .
H112 H 0.4502 0.4514 0.2332 0.126 Uiso 1 1 calc R . .
C113 C 0.3585(7) 0.2338(9) 0.22552(13) 0.0850(18) Uani 1 1 d . . .
C114 C 0.2314(9) 0.1190(8) 0.22620(14) 0.0898(19) Uani 1 1 d . E .
H114 H 0.2248 0.0324 0.2213 0.108 Uiso 1 1 calc R . .
C115 C 0.1116(7) 0.1125(7) 0.23309(19) 0.0913(17) Uani 1 1 d . . .
H115 H 0.0237 0.0251 0.2329 0.110 Uiso 1 1 calc R E .
C116 C 0.1186(7) 0.2311(9) 0.24018(13) 0.0847(18) Uani 1 1 d . E .
H116 H 0.0333 0.2248 0.2456 0.102 Uiso 1 1 calc R . .
C117 C 0.240(3) 0.4902(18) 0.2482(3) 0.176(8) Uani 1 1 d . E 5
H118 H 0.1910 0.5185 0.2372 0.265 Uiso 1 1 calc R E 5
H119 H 0.3398 0.5664 0.2495 0.265 Uiso 1 1 calc R E 5
H117 H 0.1935 0.4733 0.2629 0.265 Uiso 1 1 calc R E 5
C118 C 0.490(2) 0.240(3) 0.2177(3) 0.188(10) Uani 1 1 d . E 5
H121 H 0.5570 0.3363 0.2124 0.282 Uiso 1 1 calc R E 5
H122 H 0.4680 0.1717 0.2054 0.282 Uiso 1 1 calc R E 5
H120 H 0.5333 0.2158 0.2303 0.282 Uiso 1 1 calc R E 5
N5A N 0.2550(12) 0.5036(12) 0.1544(2) 0.0418(19) Uani 0.50 1 d P A 2
N6A N 0.507(2) 0.9594(11) 0.14916(16) 0.0396(17) Uani 0.50 1 d P C 4
N5B N 0.2529(12) 0.5156(13) 0.14475(19) 0.0418(19) Uani 0.50 1 d P B 1
N6B N 0.4459(14) 0.9630(15) 0.15056(18) 0.044(3) Uani 0.50 1 d P D 3


_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 N2 2.038(4) . ?
Ni1 N1 2.045(4) . ?
Ni1 N5B 2.087(13) . ?
Ni1 N6A 2.121(12) . ?
Ni1 N4 2.154(5) . ?
Ni1 N3 2.158(5) . ?
Ni1 N6B 2.170(16) . ?
Ni1 N5A 2.196(11) . ?
S1 C1 1.619(5) . ?
N1 C1 1.161(7) . ?
S2 C2 1.620(5) . ?
N2 C2 1.170(7) . ?
N3 C11 1.328(8) . ?
N3 C3 1.367(7) . ?
C3 C4 1.353(8) . ?
N4 C20 1.327(7) . ?
N4 C12 1.363(7) . ?
C4 C5 1.411(9) . ?
C5 C10 1.395(9) . ?
C5 C6 1.436(9) . ?
C6 C7 1.352(11) . ?
C7 C8 1.397(13) . ?
C8 C9 1.362(11) . ?
C9 C10 1.410(9) . ?
C10 C11 1.419(9) . ?
C12 C13 1.361(8) . ?
C13 C14 1.409(9) . ?
C14 C19 1.397(9) . ?
C14 C15 1.437(9) . ?
C15 C16 1.335(11) . ?
C16 C17 1.405(13) . ?
C17 C18 1.354(11) . ?
C18 C19 1.411(9) . ?
C19 C20 1.423(9) . ?
C21 N5A 1.276(18) . ?
C21 C22 1.426(19) . ?
C22 C27 1.34(3) . ?
C22 C23 1.448(16) . ?
C23 C24 1.40(2) . ?
C24 C25 1.41(5) . ?
C25 C26 1.35(5) . ?
C26 C27 1.38(3) . ?
C27 C28 1.452(15) . ?
C28 C29 1.364(13) . ?
C29 N5A 1.347(19) . ?
C30 C31 1.348(14) . ?
C30 N5B 1.393(18) . ?
C31 C32 1.383(17) . ?
C32 C33 1.46(2) . ?
C32 C37 1.50(2) . ?
C33 C34 1.34(4) . ?
C34 C35 1.47(5) . ?
C35 C36 1.38(2) . ?
C36 C37 1.36(2) . ?
C37 C38 1.428(19) . ?
C38 N5B 1.351(13) . ?
C39 N6A 1.295(18) . ?
C39 C40 1.39(3) . ?
C40 C45 1.39(2) . ?
C40 C41 1.42(2) . ?
C41 C42 1.344(16) . ?
C42 C43 1.40(3) . ?
C43 C44 1.37(2) . ?
C44 C45 1.39(3) . ?
C45 C46 1.445(19) . ?
C46 C47 1.339(16) . ?
C47 N6A 1.42(2) . ?
C48 N6B 1.33(2) . ?
C48 C49 1.382(16) . ?
C49 C50 1.39(2) . ?
C50 C55 1.40(2) . ?
C50 C51 1.44(3) . ?
C51 C52 1.36(3) . ?
C52 C53 1.44(4) . ?
C53 C54 1.330(17) . ?
C54 C55 1.416(18) . ?
C55 C56 1.43(2) . ?
C56 N6B 1.297(17) . ?
C111 C116 1.327(11) . ?
C111 C112 1.419(16) . ?
C111 C117 1.477(16) . ?
C112 C113 1.455(17) . ?
C113 C114 1.317(12) . ?
C113 C118 1.470(16) . ?
C114 C115 1.328(14) . ?
C115 C116 1.318(14) . ?

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
N2 Ni1 N1 178.93(16) . . ?
N2 Ni1 N5B 96.2(3) . . ?
N1 Ni1 N5B 84.8(3) . . ?
N2 Ni1 N6A 83.3(4) . . ?
N1 Ni1 N6A 95.7(4) . . ?
N5B Ni1 N6A 169.1(5) . . ?
N2 Ni1 N4 90.25(18) . . ?
N1 Ni1 N4 89.79(17) . . ?
N5B Ni1 N4 84.3(3) . . ?
N6A Ni1 N4 84.8(4) . . ?
N2 Ni1 N3 89.62(17) . . ?
N1 Ni1 N3 90.34(18) . . ?
N5B Ni1 N3 95.9(3) . . ?
N6A Ni1 N3 95.0(4) . . ?
N4 Ni1 N3 179.77(18) . . ?
N2 Ni1 N6B 97.0(4) . . ?
N1 Ni1 N6B 81.9(4) . . ?
N5B Ni1 N6B 166.7(5) . . ?
N6A Ni1 N6B 18.4(2) . . ?
N4 Ni1 N6B 96.8(4) . . ?
N3 Ni1 N6B 83.0(4) . . ?
N2 Ni1 N5A 85.7(3) . . ?
N1 Ni1 N5A 95.4(3) . . ?
N5B Ni1 N5A 15.5(3) . . ?
N6A Ni1 N5A 168.9(5) . . ?
N4 Ni1 N5A 95.7(4) . . ?
N3 Ni1 N5A 84.5(4) . . ?
N6B Ni1 N5A 167.2(5) . . ?
C1 N1 Ni1 173.4(4) . . ?
N1 C1 S1 178.9(5) . . ?
C2 N2 Ni1 173.6(4) . . ?
N2 C2 S2 178.2(5) . . ?
C11 N3 C3 116.4(5) . . ?
C11 N3 Ni1 123.2(4) . . ?
C3 N3 Ni1 120.3(3) . . ?
C4 C3 N3 123.4(5) . . ?
C20 N4 C12 116.8(5) . . ?
C20 N4 Ni1 122.7(4) . . ?
C12 N4 Ni1 120.4(3) . . ?
C3 C4 C5 120.5(5) . . ?
C10 C5 C4 117.4(5) . . ?
C10 C5 C6 118.7(5) . . ?
C4 C5 C6 123.9(5) . . ?
C7 C6 C5 119.7(6) . . ?
C6 C7 C8 120.4(6) . . ?
C9 C8 C7 121.8(7) . . ?
C8 C9 C10 118.8(7) . . ?
C5 C10 C9 120.5(6) . . ?
C5 C10 C11 117.7(5) . . ?
C9 C10 C11 121.8(5) . . ?
N3 C11 C10 124.5(5) . . ?
N4 C12 C13 123.6(5) . . ?
C12 C13 C14 120.3(5) . . ?
C19 C14 C13 117.2(5) . . ?
C19 C14 C15 118.2(5) . . ?
C13 C14 C15 124.6(5) . . ?
C16 C15 C14 120.2(6) . . ?
C15 C16 C17 121.4(6) . . ?
C18 C17 C16 119.8(7) . . ?
C17 C18 C19 120.7(7) . . ?
C14 C19 C18 119.6(6) . . ?
C14 C19 C20 118.3(5) . . ?
C18 C19 C20 122.2(5) . . ?
N4 C20 C19 123.9(5) . . ?
N5A C21 C22 117.4(14) . . ?
C27 C22 C21 123.1(14) . . ?
C27 C22 C23 118.1(13) . . ?
C21 C22 C23 118.7(13) . . ?
C24 C23 C22 119.8(15) . . ?
C25 C24 C23 117(2) . . ?
C26 C25 C24 123(3) . . ?
C25 C26 C27 118(2) . . ?
C22 C27 C26 123.4(15) . . ?
C22 C27 C28 115.9(13) . . ?
C26 C27 C28 120.7(17) . . ?
C29 C28 C27 119.0(12) . . ?
N5A C29 C28 120.1(12) . . ?
C31 C30 N5B 123.8(12) . . ?
C30 C31 C32 121.0(11) . . ?
C31 C32 C33 124.0(15) . . ?
C31 C32 C37 119.0(12) . . ?
C33 C32 C37 117.0(14) . . ?
C34 C33 C32 121(2) . . ?
C33 C34 C35 119(2) . . ?
C36 C35 C34 123(2) . . ?
C37 C36 C35 118.1(16) . . ?
C36 C37 C38 124.7(13) . . ?
C36 C37 C32 121.5(12) . . ?
C38 C37 C32 113.8(13) . . ?
N5B C38 C37 125.8(13) . . ?
N6A C39 C40 125.4(14) . . ?
C39 C40 C45 119.8(18) . . ?
C39 C40 C41 120.7(15) . . ?
C45 C40 C41 119.5(18) . . ?
C42 C41 C40 119.7(12) . . ?
C41 C42 C43 120.1(11) . . ?
C44 C43 C42 122.0(18) . . ?
C43 C44 C45 117.9(15) . . ?
C40 C45 C44 120.8(17) . . ?
C40 C45 C46 115.3(16) . . ?
C44 C45 C46 123.9(11) . . ?
C47 C46 C45 121.0(11) . . ?
C46 C47 N6A 122.2(11) . . ?
N6B C48 C49 120.2(11) . . ?
C50 C49 C48 120.7(11) . . ?
C49 C50 C55 118.6(17) . . ?
C49 C50 C51 121.8(15) . . ?
C55 C50 C51 119.6(19) . . ?
C52 C51 C50 117.9(18) . . ?
C51 C52 C53 121.5(17) . . ?
C54 C53 C52 120.8(12) . . ?
C53 C54 C55 119.6(11) . . ?
C50 C55 C54 120.5(17) . . ?
C50 C55 C56 116.4(16) . . ?
C54 C55 C56 123.0(12) . . ?
N6B C56 C55 123.1(12) . . ?
C116 C111 C112 116.2(8) . . ?
C116 C111 C117 124.3(14) . . ?
C112 C111 C117 119.5(13) . . ?
C111 C112 C113 119.6(6) . . ?
C114 C113 C112 114.7(8) . . ?
C114 C113 C118 125.8(16) . . ?
C112 C113 C118 119.5(15) . . ?
C113 C114 C115 126.3(8) . . ?
C116 C115 C114 117.9(6) . . ?
C115 C116 C111 125.2(7) . . ?
C21 N5A C29 124.4(12) . . ?
C21 N5A Ni1 118.6(9) . . ?
C29 N5A Ni1 117.0(9) . . ?
C39 N6A C47 116.2(10) . . ?
C39 N6A Ni1 120.4(14) . . ?
C47 N6A Ni1 123.4(9) . . ?
C38 N5B C30 116.5(10) . . ?
C38 N5B Ni1 121.6(9) . . ?
C30 N5B Ni1 121.9(7) . . ?
C56 N6B C48 121.0(14) . . ?
C56 N6B Ni1 113.9(14) . . ?
C48 N6B Ni1 125.1(9) . . ?

_diffrn_measured_fraction_theta_max 0.795
_diffrn_reflns_theta_full        26.89
_diffrn_measured_fraction_theta_full 0.795
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.029
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_Hox
_database_code_depnum_ccdc_archive 'CCDC 1041253'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H40 N6 Ni S2'
_chemical_formula_weight         799.67

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.671(2)
_cell_length_b                   19.132(4)
_cell_length_c                   59.609(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.49(3)
_cell_angle_gamma                90.00
_cell_volume                     12166(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7315
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      27.26

_exptl_crystal_description       octahedral
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5016
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8164
_exptl_absorpt_correction_T_max  0.9519
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25414
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.26
_reflns_number_total             9660
_reflns_number_gt                7315
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0686P)²+52.9080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9660
_refine_ls_number_parameters     893
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1761
_refine_ls_wR_factor_gt          0.1639
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.008
_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
Ni2 Ni 0.5000 0.10891(4) 0.2500 0.0414(3) Uani 1 2 d S . .
S3 S 0.87482(15) 0.11258(9) 0.29639(3) 0.0823(6) Uani 1 1 d . . .
N7 N 0.6606(4) 0.1100(2) 0.26924(7) 0.0556(12) Uani 1 1 d . . .
N10 N 0.3921(4) 0.1071(2) 0.27974(7) 0.0461(11) Uani 1 1 d . . .
C80 C 0.2001(5) 0.0765(3) 0.29748(11) 0.0532(15) Uani 1 1 d . . .
H80 H 0.1183 0.0572 0.2960 0.064 Uiso 1 1 calc R . .
C54 C 0.7509(5) 0.1108(2) 0.28047(8) 0.0414(12) Uani 1 1 d . . .
C74 C 0.3661(6) 0.1296(3) 0.31943(9) 0.0538(15) Uani 1 1 d . . .
C73 C 0.4354(5) 0.1310(3) 0.29943(9) 0.0534(15) Uani 1 1 d . . .
H73 H 0.5175 0.1503 0.3001 0.064 Uiso 1 1 calc R C .
C79 C 0.2441(5) 0.1013(3) 0.31869(10) 0.0517(15) Uani 1 1 d . . .
Ni1 Ni 0.43892(6) 0.42521(3) 0.088887(10) 0.0392(2) Uani 1 1 d . . .
S1 S 0.26714(17) 0.25899(9) 0.03600(3) 0.0755(5) Uani 1 1 d . A .
S2 S 0.61772(16) 0.62141(8) 0.12917(3) 0.0719(5) Uani 1 1 d . A .
N5 N 0.3915(4) 0.3704(2) 0.11877(6) 0.0410(10) Uani 1 1 d . A .
N3 N 0.6110(3) 0.37071(18) 0.08901(6) 0.0360(9) Uani 1 1 d . A .
N1 N 0.3572(4) 0.3504(2) 0.06897(7) 0.0457(10) Uani 1 1 d . A .
N6A N 0.2554(8) 0.4712(3) 0.09002(12) 0.0354(18) Uani 0.772(7) 1 d P A 4
N2 N 0.5198(4) 0.5039(2) 0.10754(7) 0.0492(11) Uani 1 1 d . A .
N4 N 0.4903(4) 0.48190(19) 0.05936(6) 0.0398(10) Uani 1 1 d . A .
C21 C 0.3800(5) 0.4021(3) 0.13820(8) 0.0467(13) Uani 1 1 d . . .
H21 H 0.3933 0.4512 0.1389 0.056 Uiso 1 1 calc R A .
C14 C 0.5428(5) 0.5755(2) 0.02459(8) 0.0398(12) Uani 1 1 d . . .
C2 C 0.5609(5) 0.5531(3) 0.11650(8) 0.0438(12) Uani 1 1 d . . .
C28 C 0.3372(5) 0.2615(3) 0.13638(8) 0.0463(13) Uani 1 1 d . A .
H28 H 0.3220 0.2128 0.1350 0.056 Uiso 1 1 calc R . .
C19 C 0.4268(4) 0.5398(2) 0.02490(7) 0.0347(11) Uani 1 1 d . A .
C11 C 0.6537(4) 0.3425(2) 0.07084(8) 0.0397(12) Uani 1 1 d . . .
H11 H 0.6070 0.3490 0.0572 0.048 Uiso 1 1 calc R A .
C10 C 0.7652(5) 0.3027(2) 0.07012(9) 0.0407(12) Uani 1 1 d . A .
C3 C 0.6787(5) 0.3614(2) 0.10858(8) 0.0422(12) Uani 1 1 d . . .
H3 H 0.6500 0.3829 0.1219 0.051 Uiso 1 1 calc R A .
C17 C 0.3560(5) 0.5993(2) -0.00837(8) 0.0456(13) Uani 1 1 d . . .
H17 H 0.2936 0.6079 -0.0197 0.055 Uiso 1 1 calc R . .
C18 C 0.3335(5) 0.5516(2) 0.00830(8) 0.0429(12) Uani 1 1 d . . .
H18 H 0.2561 0.5270 0.0086 0.051 Uiso 1 1 calc R . .
C12 C 0.6028(5) 0.5169(2) 0.05866(8) 0.0442(12) Uani 1 1 d . . .
H12 H 0.6634 0.5089 0.0703 0.053 Uiso 1 1 calc R A .
C4 C 0.7856(5) 0.3225(2) 0.10980(9) 0.0454(13) Uani 1 1 d . A .
H4 H 0.8280 0.3160 0.1239 0.055 Uiso 1 1 calc R . .
C27 C 0.3259(5) 0.2945(3) 0.15719(9) 0.0461(13) Uani 1 1 d . . .
C13 C 0.6309(4) 0.5623(2) 0.04196(8) 0.0442(12) Uani 1 1 d . A .
H13 H 0.7101 0.5850 0.0421 0.053 Uiso 1 1 calc R . .
C15 C 0.5635(5) 0.6244(2) 0.00690(8) 0.0434(12) Uani 1 1 d . . .
H15 H 0.6409 0.6488 0.0061 0.052 Uiso 1 1 calc R . .
C20 C 0.4086(4) 0.4921(2) 0.04290(8) 0.0387(11) Uani 1 1 d . . .
H20 H 0.3326 0.4662 0.0430 0.046 Uiso 1 1 calc R A .
C16 C 0.4712(5) 0.6355(2) -0.00880(8) 0.0466(13) Uani 1 1 d . . .
H16 H 0.4845 0.6686 -0.0204 0.056 Uiso 1 1 calc R . .
C22 C 0.3488(5) 0.3668(3) 0.15823(8) 0.0499(14) Uani 1 1 d . A .
C37 C 0.1248(8) 0.5727(6) 0.0848(2) 0.035(3) Uani 0.772(7) 1 d P A 4
C5 C 0.8331(4) 0.2921(2) 0.09054(9) 0.0444(13) Uani 1 1 d . . .
C29 C 0.3700(4) 0.2996(3) 0.11817(8) 0.0442(12) Uani 1 1 d . . .
H29 H 0.3786 0.2759 0.1043 0.053 Uiso 1 1 calc R A .
C81 C 0.2728(5) 0.0797(3) 0.27932(10) 0.0524(15) Uani 1 1 d . . .
H81 H 0.2398 0.0622 0.2655 0.063 Uiso 1 1 calc R C .
C9 C 0.8095(6) 0.2732(3) 0.05018(10) 0.0604(16) Uani 1 1 d . . .
H9 H 0.7646 0.2803 0.0364 0.073 Uiso 1 1 calc R A .
C26 C 0.2941(5) 0.2594(3) 0.17708(10) 0.0597(15) Uani 1 1 d . A .
H26 H 0.2787 0.2105 0.1767 0.072 Uiso 1 1 calc R . .
C78 C 0.1751(6) 0.1007(3) 0.33849(10) 0.0605(16) Uani 1 1 d . . .
H78 H 0.0915 0.0836 0.3381 0.073 Uiso 1 1 calc R . .
C32 C 0.0178(7) 0.5338(5) 0.09178(13) 0.036(2) Uani 0.772(7) 1 d P A 4
C23 C 0.3366(6) 0.4022(3) 0.17888(10) 0.0695(18) Uani 1 1 d . . .
H23 H 0.3487 0.4514 0.1796 0.083 Uiso 1 1 calc R A .
C6 C 0.9438(5) 0.2512(3) 0.09032(13) 0.0659(17) Uani 1 1 d . A .
H6 H 0.9900 0.2431 0.1039 0.079 Uiso 1 1 calc R . .
C75 C 0.4161(7) 0.1549(3) 0.34002(11) 0.078(2) Uani 1 1 d . . .
H75 H 0.4983 0.1739 0.3407 0.093 Uiso 1 1 calc R C .
C24 C 0.3077(7) 0.3665(4) 0.19761(10) 0.076(2) Uani 1 1 d . A .
H24 H 0.3028 0.3907 0.2115 0.091 Uiso 1 1 calc R . .
C25 C 0.2852(6) 0.2951(4) 0.19686(11) 0.0702(18) Uani 1 1 d . . .
H25 H 0.2635 0.2710 0.2101 0.084 Uiso 1 1 calc R A .
C77 C 0.2272(7) 0.1244(3) 0.35811(11) 0.0726(18) Uani 1 1 d . . .
H77 H 0.1810 0.1220 0.3715 0.087 Uiso 1 1 calc R C .
C1 C 0.3180(4) 0.3124(3) 0.05527(8) 0.0416(12) Uani 1 1 d . . .
C33 C -0.1001(9) 0.5680(5) 0.09250(16) 0.045(2) Uani 0.772(7) 1 d P A 4
H33 H -0.1710 0.5443 0.0981 0.054 Uiso 0.772(7) 1 calc PR A 4
C38 C 0.2412(7) 0.5381(4) 0.08517(10) 0.0324(14) Uani 0.772(7) 1 d P A 4
H38 H 0.3137 0.5643 0.0817 0.039 Uiso 0.772(7) 1 calc PR A 4
C8 C 0.9174(7) 0.2343(3) 0.05062(13) 0.080(2) Uani 1 1 d . A .
H8 H 0.9473 0.2145 0.0372 0.096 Uiso 1 1 calc R . .
C36 C 0.1100(6) 0.6419(3) 0.07744(10) 0.0408(17) Uani 0.772(7) 1 d P A 4
H36 H 0.1807 0.6674 0.0726 0.049 Uiso 0.772(7) 1 calc PR A 4
C66 C 0.4427(16) 0.3661(6) 0.2544(3) 0.035(4) Uani 0.50 1 d P B -1
C7 C 0.9840(6) 0.2237(3) 0.07105(15) 0.084(2) Uani 1 1 d . . .
H7 H 1.0586 0.1965 0.0712 0.100 Uiso 1 1 calc R A .
C31 C 0.0358(7) 0.4641(4) 0.09746(11) 0.0464(18) Uani 0.772(7) 1 d P A 4
H31 H -0.0329 0.4370 0.1023 0.056 Uiso 0.772(7) 1 calc PR A 4
C57 C 0.4963(16) -0.1471(8) 0.2612(3) 0.033(4) Uani 0.50 1 d P C -2
C30 C 0.1507(6) 0.4346(4) 0.09610(12) 0.0440(18) Uani 0.772(7) 1 d P A 4
H30 H 0.1593 0.3863 0.0995 0.053 Uiso 0.772(7) 1 calc PR A 4
C35 C -0.0053(7) 0.6728(4) 0.07716(12) 0.049(2) Uani 0.772(7) 1 d P A 4
H35 H -0.0149 0.7192 0.0717 0.059 Uiso 0.772(7) 1 calc PR A 4
C34 C -0.1108(10) 0.6360(5) 0.08503(14) 0.051(2) Uani 0.772(7) 1 d P A 4
H34 H -0.1901 0.6585 0.0852 0.061 Uiso 0.772(7) 1 calc PR A 4
C76 C 0.3478(7) 0.1522(4) 0.35875(11) 0.080(2) Uani 1 1 d . . .
H76 H 0.3824 0.1694 0.3725 0.096 Uiso 1 1 calc R . .
C55 C 0.5183(10) -0.0310(5) 0.27562(19) 0.036(3) Uani 0.50 1 d P C -2
H55 H 0.5317 -0.0009 0.2881 0.043 Uiso 0.50 1 calc PR C -2
N8 N 0.505(2) -0.0010(4) 0.25476(17) 0.029(3) Uani 0.50 1 d P C -2
C56 C 0.5140(9) -0.1010(5) 0.27953(18) 0.039(2) Uani 0.50 1 d P C -2
H56 H 0.5227 -0.1186 0.2944 0.047 Uiso 0.50 1 calc PR C -2
C70 C 0.6517(12) 0.3772(5) 0.23730(18) 0.042(2) Uani 0.50 1 d P B -1
H70 H 0.7250 0.3565 0.2315 0.050 Uiso 0.50 1 calc PR B -1
C65 C 0.3478(11) 0.3213(5) 0.26094(18) 0.046(3) Uani 0.50 1 d P B -1
H65 H 0.2729 0.3398 0.2668 0.055 Uiso 0.50 1 calc PR B -1
C61 C 0.4771(10) -0.1624(5) 0.22037(18) 0.045(2) Uani 0.50 1 d P C -2
H61 H 0.4731 -0.1422 0.2058 0.054 Uiso 0.50 1 calc PR C -2
C64 C 0.3624(11) 0.2501(6) 0.2589(2) 0.042(3) Uani 0.50 1 d P B -1
H64 H 0.2951 0.2208 0.2631 0.051 Uiso 0.50 1 calc PR B -1
C63 C 0.4880(10) -0.0428(6) 0.2379(2) 0.034(3) Uani 0.50 1 d P C -2
H63 H 0.4769 -0.0225 0.2234 0.040 Uiso 0.50 1 calc PR C -2
C67 C 0.4359(15) 0.4397(6) 0.2560(2) 0.044(3) Uani 0.50 1 d P B -1
H67 H 0.3673 0.4616 0.2630 0.053 Uiso 0.50 1 calc PR B -1
C60 C 0.4752(12) -0.2324(6) 0.2228(2) 0.052(3) Uani 0.50 1 d P C -2
H60 H 0.4695 -0.2618 0.2100 0.063 Uiso 0.50 1 calc PR C -2
C58 C 0.4942(11) -0.2215(6) 0.2635(3) 0.046(3) Uani 0.50 1 d P C -2
H58 H 0.5015 -0.2427 0.2779 0.055 Uiso 0.50 1 calc PR C -2
C72 C 0.5602(12) 0.2611(6) 0.24481(19) 0.033(2) Uani 0.50 1 d P B -1
H72 H 0.6352 0.2406 0.2397 0.040 Uiso 0.50 1 calc PR B -1
C69 C 0.6379(11) 0.4495(6) 0.2383(2) 0.048(3) Uani 0.50 1 d P B -1
H69 H 0.7022 0.4789 0.2329 0.058 Uiso 0.50 1 calc PR B -1
C62 C 0.4852(16) -0.1195(7) 0.2395(3) 0.032(3) Uani 0.50 1 d P C -2
C71 C 0.5512(13) 0.3353(6) 0.2453(2) 0.030(3) Uani 0.50 1 d P B -1
C46 C 0.2000(18) 0.6117(9) 0.0816(3) 0.025(4) Uani 0.228(7) 1 d P A 5
H46 H 0.2066 0.6594 0.0774 0.030 Uiso 0.228(7) 1 calc PR A 5
C44 C -0.038(3) 0.6232(15) 0.0856(4) 0.054(10) Uani 0.228(7) 1 d P A 5
H44 H -0.0359 0.6707 0.0809 0.065 Uiso 0.228(7) 1 calc PR A 5
C42 C -0.149(2) 0.5255(13) 0.0997(4) 0.042(4) Uani 0.228(7) 1 d P A 5
H42 H -0.2271 0.5079 0.1047 0.051 Uiso 0.228(7) 1 calc PR A 5
C41 C -0.045(2) 0.4856(13) 0.1005(4) 0.042(4) Uani 0.228(7) 1 d P A 5
H41 H -0.0487 0.4387 0.1056 0.051 Uiso 0.228(7) 1 calc PR A 5
N9 N 0.4685(6) 0.2192(5) 0.2512(3) 0.033(3) Uani 0.50 1 d P B -1
C43 C -0.139(3) 0.5947(17) 0.0912(6) 0.043(8) Uani 0.228(7) 1 d P A 5
H43 H -0.2142 0.6214 0.0896 0.051 Uiso 0.228(7) 1 calc PR A 5
C47 C 0.3038(19) 0.5697(9) 0.0835(3) 0.025(4) Uani 0.228(7) 1 d P A 5
H47 H 0.3840 0.5890 0.0808 0.030 Uiso 0.228(7) 1 calc PR A 5
N6B N 0.295(2) 0.5001(12) 0.0893(4) 0.025(5) Uani 0.228(7) 1 d P A 5
C59 C 0.481(2) -0.2620(6) 0.2444(3) 0.060(5) Uani 0.50 1 d P C -2
H59 H 0.4767 -0.3113 0.2459 0.072 Uiso 0.50 1 calc PR C -2
C39 C 0.183(3) 0.4750(14) 0.0939(4) 0.0324(14) Uani 0.228(7) 1 d P A 5
H39 H 0.1758 0.4269 0.0977 0.039 Uiso 0.228(7) 1 calc PR A 5
C45 C 0.080(3) 0.5807(19) 0.0864(8) 0.027(5) Uani 0.228(7) 1 d P A 5
C40 C 0.074(2) 0.5157(13) 0.0934(4) 0.027(5) Uani 0.228(7) 1 d P A 5
C68 C 0.5311(11) 0.4789(6) 0.2471(3) 0.038(5) Uani 0.50 1 d P B -1
H68 H 0.5232 0.5284 0.2470 0.046 Uiso 0.50 1 calc PR B -1
C83 C 0.6121(6) -0.0718(3) 0.33780(11) 0.103(3) Uani 1 1 d D . .
C82 C 0.7221(6) -0.1021(4) 0.33000(11) 0.116(4) Uani 1 1 d D . .
C48 C -0.0186(7) 0.5525(4) 0.00741(11) 0.093(2) Uiso 1 1 d D . .
C84 C 0.5070(6) -0.1122(6) 0.34273(14) 0.157(6) Uani 1 1 d D . .
H84 H 0.4322 -0.0930 0.3485 0.188 Uiso 1 1 calc R . .
C87 C 0.7421(13) -0.1730(5) 0.32559(17) 0.176(7) Uani 1 1 d D . .
H87 H 0.8183 -0.1925 0.3206 0.211 Uiso 1 1 calc R . .
C85 C 0.5224(13) -0.1835(6) 0.33837(18) 0.188(8) Uani 1 1 d D . .
H85 H 0.4555 -0.2146 0.3414 0.226 Uiso 1 1 calc R . .
C50 C 0.0096(10) 0.4432(5) 0.03238(18) 0.134(3) Uiso 1 1 d D . .
C53 C -0.0357(14) 0.6203(8) 0.0050(3) 0.086(4) Uiso 0.50 1 d P D -6
C86 C 0.6328(13) -0.2108(7) 0.3297(2) 0.188(8) Uani 1 1 d D . .
H86 H 0.6337 -0.2593 0.3264 0.226 Uiso 1 1 calc R . .
C51 C 0.0394(16) 0.4090(9) 0.0124(2) 0.110(5) Uiso 0.50 1 d PD . -6
C49 C -0.0094(13) 0.5139(5) 0.02730(16) 0.079(4) Uiso 0.50 1 d PD D -6
C52 C 0.0049(11) 0.5163(5) -0.01248(15) 0.062(3) Uiso 0.50 1 d PD . -6
C88 C 0.8343(10) -0.0570(7) 0.3260(2) 0.214(7) Uani 1 1 d D . .
H88A H 0.8997 -0.0850 0.3191 0.321 Uiso 1 1 calc R . .
H88B H 0.8663 -0.0383 0.3404 0.321 Uiso 1 1 calc R . .
H88C H 0.8103 -0.0183 0.3160 0.321 Uiso 1 1 calc R . .
C89 C 0.6087(13) 0.0054(3) 0.3419(2) 0.284(11) Uani 1 1 d D . .
H89A H 0.6625 0.0168 0.3550 0.426 Uiso 1 1 calc R . .
H89B H 0.5224 0.0199 0.3448 0.426 Uiso 1 1 calc R . .
H89C H 0.6388 0.0301 0.3287 0.426 Uiso 1 1 calc R . .


_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
Ni2 N7 2.037(4) . ?
Ni2 N7 2.037(4) 2_655 ?
Ni2 N8 2.123(8) 2_655 ?
Ni2 N8 2.123(8) . ?
Ni2 N9 2.138(9) . ?
Ni2 N9 2.138(9) 2_655 ?
Ni2 N10 2.139(4) 2_655 ?
Ni2 N10 2.139(4) . ?
S3 C54 1.608(5) . ?
N7 C54 1.159(6) . ?
N10 C73 1.331(6) . ?
N10 C81 1.376(7) . ?
C80 C81 1.350(8) . ?
C80 C79 1.419(8) . ?
C74 C79 1.409(8) . ?
C74 C75 1.411(8) . ?
C74 C73 1.419(8) . ?
C79 C78 1.407(8) . ?
Ni1 N1 2.041(4) . ?
Ni1 N2 2.050(4) . ?
Ni1 N6B 2.10(3) . ?
Ni1 N3 2.112(4) . ?
Ni1 N5 2.139(4) . ?
Ni1 N6A 2.149(9) . ?
Ni1 N4 2.151(4) . ?
S1 C1 1.620(5) . ?
S2 C2 1.620(5) . ?
N5 C21 1.316(6) . ?
N5 C29 1.376(6) . ?
N3 C11 1.303(6) . ?
N3 C3 1.367(5) . ?
N1 C1 1.164(6) . ?
N6A C38 1.319(9) . ?
N6A C30 1.376(10) . ?
N2 C2 1.161(6) . ?
N4 C20 1.311(5) . ?
N4 C12 1.375(6) . ?
C21 C22 1.419(7) . ?
C14 C13 1.404(6) . ?
C14 C19 1.414(6) . ?
C14 C15 1.431(7) . ?
C28 C29 1.360(7) . ?
C28 C27 1.400(7) . ?
C19 C18 1.404(6) . ?
C19 C20 1.425(6) . ?
C11 C10 1.413(6) . ?
C10 C9 1.409(7) . ?
C10 C5 1.415(7) . ?
C3 C4 1.363(7) . ?
C17 C18 1.375(7) . ?
C17 C16 1.413(7) . ?
C12 C13 1.361(7) . ?
C4 C5 1.394(7) . ?
C27 C22 1.407(7) . ?
C27 C26 1.411(7) . ?
C15 C16 1.358(7) . ?
C22 C23 1.414(7) . ?
C37 C36 1.402(13) . ?
C37 C38 1.407(10) . ?
C37 C32 1.433(17) . ?
C5 C6 1.417(7) . ?
C9 C8 1.371(8) . ?
C26 C25 1.369(8) . ?
C78 C77 1.360(8) . ?
C32 C31 1.388(11) . ?
C32 C33 1.419(13) . ?
C23 C24 1.351(9) . ?
C6 C7 1.344(9) . ?
C75 C76 1.350(9) . ?
C24 C25 1.388(9) . ?
C77 C76 1.391(9) . ?
C33 C34 1.378(12) . ?
C8 C7 1.408(10) . ?
C36 C35 1.365(9) . ?
C66 C65 1.391(19) . ?
C66 C67 1.412(17) . ?
C66 C71 1.419(14) . ?
C31 C30 1.354(10) . ?
C57 C62 1.404(14) . ?
C57 C56 1.41(2) . ?
C57 C58 1.430(18) . ?
C35 C34 1.418(14) . ?
C55 C56 1.359(13) . ?
C55 N8 1.374(13) . ?
N8 C63 1.295(13) . ?
C70 C69 1.392(15) . ?
C70 C71 1.432(17) . ?
C65 C64 1.376(15) . ?
C61 C60 1.347(15) . ?
C61 C62 1.40(2) . ?
C64 N9 1.368(15) . ?
C63 C62 1.469(18) . ?
C67 C68 1.380(18) . ?
C60 C59 1.41(2) . ?
C58 C59 1.38(2) . ?
C72 N9 1.328(16) . ?
C72 C71 1.422(16) . ?
C69 C68 1.386(17) . ?
C46 C47 1.37(3) . ?
C46 C45 1.45(4) . ?
C44 C43 1.27(5) . ?
C44 C45 1.49(4) . ?
C42 C41 1.35(3) . ?
C42 C43 1.42(4) . ?
C41 C40 1.46(4) . ?
C47 N6B 1.38(3) . ?
N6B C39 1.32(4) . ?
C39 C40 1.40(4) . ?
C45 C40 1.31(5) . ?
C83 C82 1.3993(11) . ?
C83 C84 1.3995(11) . ?
C83 C89 1.4994(11) . ?
C82 C87 1.3989(11) . ?
C82 C88 1.4993(11) . ?
C48 C53 1.317(15) . ?
C48 C52 1.358(13) 5_565 ?
C48 C49 1.3992(11) . ?
C48 C51 1.406(17) 5_565 ?
C48 C52 1.4014(11) . ?
C84 C85 1.3997(11) . ?
C87 C86 1.3995(11) . ?
C85 C86 1.3992(11) . ?
C50 C49 1.3995(11) . ?
C50 C51 1.4004(11) . ?
C50 C52 1.422(14) 5_565 ?
C51 C48 1.406(17) 5_565 ?
C52 C48 1.358(13) 5_565 ?
C52 C50 1.423(14) 5_565 ?

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
N7 Ni2 N7 178.9(2) . 2_655 ?
N7 Ni2 N8 95.8(4) . 2_655 ?
N7 Ni2 N8 85.3(4) 2_655 2_655 ?
N7 Ni2 N8 85.3(4) . . ?
N7 Ni2 N8 95.8(4) 2_655 . ?
N8 Ni2 N8 15.5(4) 2_655 . ?
N7 Ni2 N9 95.9(3) . . ?
N7 Ni2 N9 83.0(3) 2_655 . ?
N8 Ni2 N9 168.3(5) 2_655 . ?
N8 Ni2 N9 167.6(7) . . ?
N7 Ni2 N9 83.0(3) . 2_655 ?
N7 Ni2 N9 95.9(3) 2_655 2_655 ?
N8 Ni2 N9 167.6(7) 2_655 2_655 ?
N8 Ni2 N9 168.3(5) . 2_655 ?
N9 Ni2 N9 18.6(4) . 2_655 ?
N7 Ni2 N10 90.21(17) . 2_655 ?
N7 Ni2 N10 89.80(17) 2_655 2_655 ?
N8 Ni2 N10 83.3(5) 2_655 2_655 ?
N8 Ni2 N10 94.8(5) . 2_655 ?
N9 Ni2 N10 97.6(4) . 2_655 ?
N9 Ni2 N10 84.3(4) 2_655 2_655 ?
N7 Ni2 N10 89.80(17) . . ?
N7 Ni2 N10 90.22(17) 2_655 . ?
N8 Ni2 N10 94.8(5) 2_655 . ?
N8 Ni2 N10 83.3(5) . . ?
N9 Ni2 N10 84.3(4) . . ?
N9 Ni2 N10 97.6(4) 2_655 . ?
N10 Ni2 N10 178.1(2) 2_655 . ?
C54 N7 Ni2 178.9(5) . . ?
C73 N10 C81 116.5(5) . . ?
C73 N10 Ni2 122.9(4) . . ?
C81 N10 Ni2 120.5(4) . . ?
C81 C80 C79 121.0(5) . . ?
N7 C54 S3 179.0(5) . . ?
C79 C74 C75 119.1(6) . . ?
C79 C74 C73 118.8(5) . . ?
C75 C74 C73 122.0(6) . . ?
N10 C73 C74 123.9(5) . . ?
C74 C79 C78 118.7(5) . . ?
C74 C79 C80 116.1(6) . . ?
C78 C79 C80 125.2(5) . . ?
N1 Ni1 N2 177.04(16) . . ?
N1 Ni1 N6B 100.5(6) . . ?
N2 Ni1 N6B 78.0(6) . . ?
N1 Ni1 N3 90.81(15) . . ?
N2 Ni1 N3 90.39(15) . . ?
N6B Ni1 N3 166.6(6) . . ?
N1 Ni1 N5 91.95(16) . . ?
N2 Ni1 N5 90.77(16) . . ?
N6B Ni1 N5 97.8(6) . . ?
N3 Ni1 N5 88.83(15) . . ?
N1 Ni1 N6A 86.0(2) . . ?
N2 Ni1 N6A 93.1(2) . . ?
N6B Ni1 N6A 18.8(5) . . ?
N3 Ni1 N6A 174.2(2) . . ?
N5 Ni1 N6A 86.5(2) . . ?
N1 Ni1 N4 89.55(16) . . ?
N2 Ni1 N4 87.74(15) . . ?
N6B Ni1 N4 82.4(6) . . ?
N3 Ni1 N4 90.66(15) . . ?
N5 Ni1 N4 178.42(15) . . ?
N6A Ni1 N4 94.1(2) . . ?
C21 N5 C29 117.3(4) . . ?
C21 N5 Ni1 122.5(3) . . ?
C29 N5 Ni1 120.3(3) . . ?
C11 N3 C3 117.8(4) . . ?
C11 N3 Ni1 121.6(3) . . ?
C3 N3 Ni1 120.5(3) . . ?
C1 N1 Ni1 170.9(4) . . ?
C38 N6A C30 117.5(8) . . ?
C38 N6A Ni1 119.3(6) . . ?
C30 N6A Ni1 123.1(5) . . ?
C2 N2 Ni1 173.2(4) . . ?
C20 N4 C12 118.0(4) . . ?
C20 N4 Ni1 120.6(3) . . ?
C12 N4 Ni1 120.8(3) . . ?
N5 C21 C22 123.4(5) . . ?
C13 C14 C19 118.3(4) . . ?
C13 C14 C15 123.2(5) . . ?
C19 C14 C15 118.5(4) . . ?
N2 C2 S2 179.6(5) . . ?
C29 C28 C27 119.7(5) . . ?
C18 C19 C14 121.2(4) . . ?
C18 C19 C20 121.7(4) . . ?
C14 C19 C20 117.1(4) . . ?
N3 C11 C10 124.1(4) . . ?
C9 C10 C11 122.9(5) . . ?
C9 C10 C5 119.5(5) . . ?
C11 C10 C5 117.6(5) . . ?
C4 C3 N3 122.7(5) . . ?
C18 C17 C16 120.5(4) . . ?
C17 C18 C19 118.8(5) . . ?
C13 C12 N4 122.8(4) . . ?
C3 C4 C5 120.4(4) . . ?
C28 C27 C22 117.6(5) . . ?
C28 C27 C26 123.9(5) . . ?
C22 C27 C26 118.4(5) . . ?
C12 C13 C14 119.9(5) . . ?
C16 C15 C14 119.1(5) . . ?
N4 C20 C19 123.9(4) . . ?
C15 C16 C17 121.8(5) . . ?
C27 C22 C23 119.4(5) . . ?
C27 C22 C21 118.4(5) . . ?
C23 C22 C21 122.2(5) . . ?
C36 C37 C38 122.8(9) . . ?
C36 C37 C32 119.8(8) . . ?
C38 C37 C32 117.4(10) . . ?
C4 C5 C10 117.3(4) . . ?
C4 C5 C6 124.0(5) . . ?
C10 C5 C6 118.7(5) . . ?
C28 C29 N5 123.6(5) . . ?
C80 C81 N10 123.6(5) . . ?
C8 C9 C10 120.1(6) . . ?
C25 C26 C27 120.7(6) . . ?
C77 C78 C79 120.5(6) . . ?
C31 C32 C33 123.5(8) . . ?
C31 C32 C37 117.6(8) . . ?
C33 C32 C37 118.9(10) . . ?
C24 C23 C22 120.3(6) . . ?
C7 C6 C5 120.6(6) . . ?
C76 C75 C74 120.4(6) . . ?
C23 C24 C25 121.0(6) . . ?
C26 C25 C24 120.2(6) . . ?
C78 C77 C76 120.6(7) . . ?
N1 C1 S1 178.5(5) . . ?
C34 C33 C32 119.4(9) . . ?
N6A C38 C37 123.8(8) . . ?
C9 C8 C7 120.0(6) . . ?
C35 C36 C37 120.5(7) . . ?
C65 C66 C67 123.8(16) . . ?
C65 C66 C71 117.2(10) . . ?
C67 C66 C71 119.0(12) . . ?
C6 C7 C8 121.2(6) . . ?
C30 C31 C32 120.4(8) . . ?
C62 C57 C56 119.0(13) . . ?
C62 C57 C58 117.5(13) . . ?
C56 C57 C58 123.5(15) . . ?
C31 C30 N6A 123.1(7) . . ?
C36 C35 C34 120.2(8) . . ?
C33 C34 C35 121.1(9) . . ?
C75 C76 C77 120.7(6) . . ?
C56 C55 N8 124.3(11) . . ?
C63 N8 C55 117.1(10) . . ?
C63 N8 Ni2 120.4(7) . . ?
C55 N8 Ni2 122.5(7) . . ?
C55 C56 C57 119.2(11) . . ?
C69 C70 C71 117.5(13) . . ?
C64 C65 C66 120.0(13) . . ?
C60 C61 C62 119.6(12) . . ?
N9 C64 C65 123.7(12) . . ?
N8 C63 C62 124.6(13) . . ?
C68 C67 C66 118.5(14) . . ?
C61 C60 C59 119.9(12) . . ?
C59 C58 C57 118.8(15) . . ?
N9 C72 C71 123.1(13) . . ?
C68 C69 C70 120.5(12) . . ?
C57 C62 C61 122.0(13) . . ?
C57 C62 C63 115.8(12) . . ?
C61 C62 C63 122.2(15) . . ?
C66 C71 C72 118.7(10) . . ?
C66 C71 C70 121.3(10) . . ?
C72 C71 C70 120.0(14) . . ?
C47 C46 C45 117.5(19) . . ?
C43 C44 C45 119(3) . . ?
C41 C42 C43 118(2) . . ?
C42 C41 C40 119(2) . . ?
C72 N9 C64 117.2(11) . . ?
C72 N9 Ni2 118.0(7) . . ?
C64 N9 Ni2 124.7(7) . . ?
C44 C43 C42 125(3) . . ?
C46 C47 N6B 122(2) . . ?
C39 N6B C47 118(2) . . ?
C39 N6B Ni1 114.8(16) . . ?
C47 N6B Ni1 126.8(16) . . ?
C58 C59 C60 122.1(12) . . ?
N6B C39 C40 123(2) . . ?
C40 C45 C46 120(3) . . ?
C40 C45 C44 119(4) . . ?
C46 C45 C44 121(3) . . ?
C45 C40 C39 119(3) . . ?
C45 C40 C41 121(3) . . ?
C39 C40 C41 120(3) . . ?
C67 C68 C69 123.0(12) . . ?
C82 C83 C84 121.7(2) . . ?
C82 C83 C89 119.13(13) . . ?
C84 C83 C89 119.13(13) . . ?
C87 C82 C83 126.7(7) . . ?
C87 C82 C88 113.7(9) . . ?
C83 C82 C88 119.7(8) . . ?
C53 C48 C52 173.2(11) . 5_565 ?
C53 C48 C49 128.3(10) . . ?
C52 C48 C49 45.1(6) 5_565 . ?
C53 C48 C51 51.2(8) . 5_565 ?
C52 C48 C51 135.1(10) 5_565 5_565 ?
C49 C48 C51 174.9(11) . 5_565 ?
C53 C48 C52 114.9(10) . . ?
C52 C48 C52 71.8(9) 5_565 . ?
C49 C48 C52 116.4(9) . . ?
C51 C48 C52 64.9(8) 5_565 . ?
C85 C84 C83 113.6(8) . . ?
C82 C87 C86 109.6(11) . . ?
C86 C85 C84 122.4(13) . . ?
C49 C50 C51 107.6(12) . . ?
C49 C50 C52 44.0(6) . 5_565 ?
C51 C50 C52 64.4(10) . 5_565 ?
C87 C86 C85 125.9(14) . . ?
C48 C51 C50 115.8(13) 5_565 . ?
C48 C49 C50 134.5(11) . . ?
C48 C52 C48 108.2(9) 5_565 . ?
C48 C52 C50 136.3(8) 5_565 5_565 ?
C48 C52 C50 114.7(8) . 5_565 ?

_diffrn_measured_fraction_theta_max 0.709
_diffrn_reflns_theta_full        27.26
_diffrn_measured_fraction_theta_full 0.709
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_Hpx
_database_code_depnum_ccdc_archive 'CCDC 1041254'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H38 N6 Ni S2'
_chemical_formula_weight         797.65

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P61

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'

_cell_length_a                   10.7810(15)
_cell_length_b                   10.7810(15)
_cell_length_c                   59.780(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6017.3(17)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7094
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      27.12

_exptl_crystal_description       octahedral
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.41
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7399
_exptl_absorpt_correction_T_max  0.7826
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36609
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.12
_reflns_number_total             8794
_reflns_number_gt                7094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1371P)²+4.2788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_number_reflns         8794
_refine_ls_number_parameters     637
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.2143
_refine_ls_wR_factor_gt          0.1963
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.311
_refine_ls_shift/su_mean         0.003

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 0.28877(6) 0.64455(11) 0.00417(10) 0.0612(2) Uani 1 1 d . . .
S2 S 0.3006(3) 0.9951(2) -0.04707(10) 0.0926(6) Uani 1 1 d . A .
S1 S 0.3002(3) 0.3045(2) 0.05528(10) 0.0931(6) Uani 1 1 d . A .
N4 N 0.2890(5) 0.5354(6) -0.02654(12) 0.0667(14) Uani 1 1 d . A .
C4 C 0.3320(7) 0.9734(8) 0.05299(15) 0.0723(17) Uani 1 1 d . A .
H4 H 0.3583 1.0713 0.0517 0.087 Uiso 1 1 calc R . .
N1 N 0.2889(6) 0.4831(6) 0.02265(13) 0.0782(17) Uani 1 1 d . A .
N2 N 0.2887(6) 0.8068(8) -0.01408(13) 0.0786(17) Uani 1 1 d . A .
N5B N 0.0613(14) 0.4924(17) 0.00283(18) 0.0417(19) Uani 0.50 1 d P A 2
C11 C 0.2553(9) 0.6896(8) 0.05474(15) 0.088(2) Uani 1 1 d . . .
H11 H 0.2260 0.5906 0.0553 0.105 Uiso 1 1 calc R A .
C1 C 0.2927(7) 0.4081(6) 0.03590(13) 0.0648(14) Uani 1 1 d . . .
C2 C 0.2931(7) 0.8852(7) -0.02756(13) 0.0646(14) Uani 1 1 d . . .
N3 N 0.2883(5) 0.7519(6) 0.03498(13) 0.0680(14) Uani 1 1 d . A .
C12 C 0.3273(7) 0.4328(7) -0.02627(14) 0.0713(16) Uani 1 1 d . . .
H12 H 0.3534 0.4105 -0.0123 0.086 Uiso 1 1 calc R A .
C13 C 0.3309(8) 0.3599(8) -0.04457(15) 0.0785(18) Uani 1 1 d . A .
H13 H 0.3572 0.2883 -0.0432 0.094 Uiso 1 1 calc R . .
C3 C 0.3287(7) 0.8970(8) 0.03444(14) 0.0717(16) Uani 1 1 d . . .
H3 H 0.3552 0.9453 0.0205 0.086 Uiso 1 1 calc R A .
N6B N 0.5174(12) 0.7561(11) 0.0006(3) 0.048(2) Uani 0.50 1 d P A 4
C15 C 0.2953(7) 0.3244(10) -0.08595(16) 0.087(2) Uani 1 1 d . A .
H15 H 0.3209 0.2520 -0.0856 0.104 Uiso 1 1 calc R . .
C14 C 0.2946(6) 0.3917(8) -0.06598(15) 0.0743(17) Uani 1 1 d . . .
C19 C 0.2556(8) 0.4980(11) -0.06680(14) 0.091(3) Uani 1 1 d . A .
C20 C 0.2549(8) 0.5654(11) -0.04647(14) 0.080(2) Uani 1 1 d . . .
H20 H 0.2283 0.6370 -0.0471 0.096 Uiso 1 1 calc R A .
C5 C 0.2963(6) 0.9057(8) 0.07404(14) 0.0753(18) Uani 1 1 d . . .
C46 C 0.7551(16) 0.8802(14) -0.0048(3) 0.045(3) Uani 0.50 1 d P A 3
C41 C 0.815(2) 0.9122(19) 0.0164(4) 0.056(5) Uani 0.50 1 d P A 3
C37 C -0.1755(16) 0.4698(17) 0.0079(3) 0.046(3) Uani 0.50 1 d P A 2
C22 C -0.1707(14) 0.3595(14) -0.0005(2) 0.040(3) Uani 0.50 1 d P A 1
C32 C -0.2345(16) 0.3269(15) 0.0012(2) 0.048(3) Uani 0.50 1 d P A 2
C57 C 0.6913(6) 0.8275(6) 0.0955(2) 0.109(3) Uiso 1 1 d D . .
C51 C 0.9943(17) 0.989(3) 0.0284(4) 0.098(7) Uani 0.50 1 d PD A 4
H51 H 1.0554 1.0098 0.0410 0.117 Uiso 0.50 1 calc PR A 4
C26 C -0.3895(18) 0.3616(17) 0.0084(2) 0.054(3) Uani 0.50 1 d P A 1
H26 H -0.4379 0.4098 0.0134 0.065 Uiso 0.50 1 calc PR A 1
C60 C 0.8168(6) 0.6729(5) 0.07916(18) 0.091(2) Uiso 1 1 d D . .
C47 C 0.6038(11) 0.8060(10) -0.0084(2) 0.045(2) Uani 0.50 1 d P A 3
H47 H 0.5644 0.7873 -0.0230 0.054 Uiso 0.50 1 calc PR A 3
C53 C 0.9676(14) 0.9819(15) -0.0106(2) 0.062(3) Uani 0.50 1 d PD A 4
H53 H 1.0087 0.9999 -0.0251 0.074 Uiso 0.50 1 calc PR A 4
C40 C 0.7162(11) 0.8549(12) 0.03421(19) 0.056(2) Uani 0.50 1 d P A 3
H40 H 0.7502 0.8667 0.0492 0.067 Uiso 0.50 1 calc PR A 3
C55 C 0.7156(11) 0.8613(12) -0.0265(2) 0.057(2) Uani 0.50 1 d P A 4
H55 H 0.7505 0.8817 -0.0414 0.068 Uiso 0.50 1 calc PR A 4
C25 C -0.4644(19) 0.2230(18) 0.0028(4) 0.075(4) Uani 0.50 1 d P A 1
H25 H -0.5654 0.1740 0.0047 0.090 Uiso 0.50 1 calc PR A 1
C43 C 1.0444(19) 1.028(4) 0.00051(18) 0.073(6) Uani 0.50 1 d PD A 3
H43 H 1.1453 1.0821 0.0025 0.087 Uiso 0.50 1 calc PR A 3
C50 C 0.8461(13) 0.9195(15) 0.0330(3) 0.071(3) Uani 0.50 1 d P A 4
H50 H 0.8081 0.9038 0.0477 0.085 Uiso 0.50 1 calc PR A 4
C54 C 0.8087(17) 0.9035(15) -0.0092(2) 0.043(3) Uani 0.50 1 d P A 4
C39 C 0.5725(12) 0.7831(14) 0.0302(3) 0.063(3) Uani 0.50 1 d P A 3
H39 H 0.5107 0.7464 0.0428 0.076 Uiso 0.50 1 calc PR A 3
C62 C 0.6096(7) 0.6798(6) 0.0918(2) 0.104(3) Uiso 1 1 d D . .
H62 H 0.5105 0.6315 0.0954 0.125 Uiso 1 1 calc R . .
C36 C -0.2529(13) 0.5333(14) 0.0145(2) 0.057(2) Uani 0.50 1 d P A 2
H36 H -0.2055 0.6303 0.0193 0.069 Uiso 0.50 1 calc PR A 2
C61 C 0.6690(6) 0.6008(8) 0.0830(2) 0.125(3) Uiso 1 1 d D . .
H61 H 0.6110 0.5018 0.0797 0.150 Uiso 1 1 calc R . .
C30 C -0.0034(11) 0.3531(12) -0.0023(2) 0.050(2) Uani 0.50 1 d P A 2
H30 H 0.0543 0.3108 -0.0049 0.060 Uiso 0.50 1 calc PR A 2
C16 C 0.2594(9) 0.3603(14) -0.10641(15) 0.111(3) Uani 1 1 d . . .
H16 H 0.2598 0.3128 -0.1198 0.133 Uiso 1 1 calc R A .
C7 C 0.2566(9) 0.9015(10) 0.11377(16) 0.106(3) Uani 1 1 d . . .
H7 H 0.2572 0.9496 0.1271 0.128 Uiso 1 1 calc R A .
C9 C 0.2216(15) 0.6858(10) 0.09618(16) 0.154(6) Uani 1 1 d . . .
H9 H 0.1997 0.5890 0.0973 0.185 Uiso 1 1 calc R A .
C23 C -0.2531(15) 0.2119(12) -0.0055(2) 0.059(3) Uani 0.50 1 d P A 1
H23 H -0.2064 0.1587 -0.0085 0.071 Uiso 0.50 1 calc PR A 1
C21 C -0.0211(12) 0.4273(13) 0.00016(16) 0.0353(19) Uani 0.50 1 d P A 1
H21 H 0.0223 0.3712 -0.0029 0.042 Uiso 0.50 1 calc PR A 1
C10 C 0.2598(8) 0.7578(7) 0.07502(14) 0.085(2) Uani 1 1 d . A .
C31 C -0.1467(11) 0.2700(11) -0.0040(2) 0.049(2) Uani 0.50 1 d P A 2
H31 H -0.1877 0.1732 -0.0087 0.059 Uiso 0.50 1 calc PR A 2
C28 C -0.1481(11) 0.5804(12) 0.0126(2) 0.054(2) Uani 0.50 1 d P A 1
H28 H -0.1886 0.6367 0.0173 0.065 Uiso 0.50 1 calc PR A 1
C18 C 0.2172(15) 0.5291(17) -0.08773(15) 0.141(5) Uani 1 1 d . . .
H18 H 0.1856 0.5970 -0.0883 0.169 Uiso 1 1 calc R A .
C8 C 0.2168(14) 0.7559(10) 0.11456(18) 0.158(6) Uani 1 1 d . A .
H8 H 0.1859 0.7057 0.1283 0.189 Uiso 1 1 calc R . .
C29 C -0.0034(11) 0.6427(13) 0.0115(2) 0.056(3) Uani 0.50 1 d P A 1
H29 H 0.0543 0.7410 0.0153 0.067 Uiso 0.50 1 calc PR A 1
C17 C 0.2230(14) 0.4682(17) -0.10682(17) 0.149(6) Uani 1 1 d . A .
H17 H 0.2024 0.4977 -0.1206 0.179 Uiso 1 1 calc R . .
C6 C 0.2938(7) 0.9736(10) 0.09422(16) 0.083(2) Uani 1 1 d . A .
H6 H 0.3188 1.0715 0.0940 0.100 Uiso 1 1 calc R . .
N5A N 0.0633(12) 0.5638(14) 0.00480(18) 0.0462(18) Uani 0.50 1 d P A 1
C34 C -0.4649(18) 0.310(2) 0.0077(2) 0.059(3) Uani 0.50 1 d P A 2
H34 H -0.5662 0.2542 0.0088 0.071 Uiso 0.50 1 calc PR A 2
C24 C -0.3996(13) 0.1447(16) -0.0061(3) 0.065(3) Uani 0.50 1 d P A 1
H24 H -0.4557 0.0509 -0.0120 0.078 Uiso 0.50 1 calc PR A 1
C35 C -0.4013(12) 0.4535(15) 0.0141(3) 0.067(3) Uani 0.50 1 d P A 2
H35 H -0.4579 0.4950 0.0181 0.081 Uiso 0.50 1 calc PR A 2
C56 C 0.5706(12) 0.7891(13) -0.0225(2) 0.057(3) Uani 0.50 1 d P A 4
H56 H 0.5051 0.7607 -0.0347 0.068 Uiso 0.50 1 calc PR A 4
C48 C 0.6056(13) 0.7986(12) 0.0150(2) 0.047(2) Uani 0.50 1 d P A 4
H48 H 0.5681 0.7787 0.0298 0.056 Uiso 0.50 1 calc PR A 4
C38 C -0.0194(12) 0.5527(11) 0.0082(2) 0.044(2) Uani 0.50 1 d P A 2
H38 H 0.0269 0.6510 0.0123 0.053 Uiso 0.50 1 calc PR A 2
N6A N 0.5142(17) 0.7610(16) 0.0109(2) 0.062(4) Uani 0.50 1 d P A 3
C44 C 0.9919(15) 0.9978(19) -0.02142(17) 0.074(4) Uani 0.50 1 d PD A 3
H44 H 1.0549 1.0234 -0.0338 0.089 Uiso 0.50 1 calc PR A 3
C42 C 0.9591(16) 0.985(2) 0.0198(2) 0.076(5) Uani 0.50 1 d PD A 3
H42 H 0.9994 1.0057 0.0344 0.091 Uiso 0.50 1 calc PR A 3
C45 C 0.8446(13) 0.9288(15) -0.0244(2) 0.064(3) Uani 0.50 1 d P A 3
H45 H 0.8040 0.9142 -0.0389 0.077 Uiso 0.50 1 calc PR A 3
C33 C -0.3901(19) 0.239(2) -0.0007(3) 0.080(6) Uani 0.50 1 d P A 2
H33 H -0.4374 0.1451 -0.0067 0.096 Uiso 0.50 1 calc PR A 2
C27 C -0.2412(18) 0.4347(19) 0.0070(3) 0.054(4) Uani 0.50 1 d P A 1
C49 C 0.7599(16) 0.8754(14) 0.0137(3) 0.040(3) Uani 0.50 1 d P A 4
C52 C 1.062(3) 1.032(5) 0.0076(2) 0.091(7) Uani 0.50 1 d PD A 4
H52 H 1.1629 1.0890 0.0059 0.109 Uiso 0.50 1 calc PR A 4
C64 C 0.8874(8) 0.5923(8) 0.0708(3) 0.150 Uiso 1 1 d D . .
H64A H 0.8168 0.5060 0.0628 0.225 Uiso 1 1 calc R . .
H64B H 0.9262 0.5648 0.0834 0.225 Uiso 1 1 calc R . .
H64C H 0.9653 0.6533 0.0605 0.225 Uiso 1 1 calc R . .
C58 C 0.8384(6) 0.9006(7) 0.0909(2) 0.110(3) Uiso 1 1 d D . .
H58 H 0.8955 1.0008 0.0934 0.132 Uiso 1 1 calc R . .
C59 C 0.8983(7) 0.8209(6) 0.08262(19) 0.100(2) Uiso 1 1 d D . .
H59 H 0.9977 0.8688 0.0792 0.120 Uiso 1 1 calc R . .
C63 C 0.6206(9) 0.9083(8) 0.1038(3) 0.150 Uiso 1 1 d D . .
H63A H 0.5295 0.8416 0.1110 0.225 Uiso 1 1 calc R . .
H63B H 0.6028 0.9554 0.0912 0.225 Uiso 1 1 calc R . .
H63C H 0.6834 0.9807 0.1146 0.225 Uiso 1 1 calc R . .


_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 N1 2.062(5) . ?
Ni1 N2 2.062(6) . ?
Ni1 N5A 2.133(12) . ?
Ni1 N6A 2.143(16) . ?
Ni1 N6B 2.145(11) . ?
Ni1 N5B 2.166(14) . ?
Ni1 N3 2.177(6) . ?
Ni1 N4 2.182(6) . ?
S2 C2 1.635(6) . ?
S1 C1 1.639(6) . ?
N4 C20 1.333(7) . ?
N4 C12 1.361(9) . ?
C4 C3 1.371(10) . ?
C4 C5 1.408(8) . ?
N1 C1 1.148(8) . ?
N2 C2 1.152(8) . ?
N5B C30 1.338(17) . ?
N5B C38 1.360(15) . ?
C11 N3 1.317(8) . ?
C11 C10 1.406(11) . ?
N3 C3 1.399(9) . ?
C12 C13 1.359(10) . ?
C13 C14 1.429(9) . ?
N6B C48 1.193(19) . ?
N6B C56 1.472(19) . ?
C15 C16 1.395(11) . ?
C15 C14 1.398(11) . ?
C14 C19 1.406(11) . ?
C19 C18 1.410(9) . ?
C19 C20 1.417(11) . ?
C5 C6 1.418(10) . ?
C5 C10 1.440(11) . ?
C46 C41 1.39(3) . ?
C46 C45 1.435(15) . ?
C46 C47 1.429(18) . ?
C41 C42 1.36(2) . ?
C41 C40 1.41(2) . ?
C37 C36 1.377(19) . ?
C37 C32 1.40(2) . ?
C37 C38 1.458(19) . ?
C22 C21 1.399(17) . ?
C22 C23 1.412(17) . ?
C22 C27 1.43(2) . ?
C32 C31 1.397(19) . ?
C32 C33 1.46(2) . ?
C57 C62 1.3991(11) . ?
C57 C58 1.3995(10) . ?
C57 C63 1.4996(10) . ?
C51 C52 1.4000(11) . ?
C51 C50 1.41(2) . ?
C26 C25 1.34(2) . ?
C26 C27 1.39(2) . ?
C60 C61 1.3987(10) . ?
C60 C59 1.3992(11) . ?
C60 C64 1.4997(10) . ?
C47 N6A 1.424(15) . ?
C53 C52 1.3999(11) . ?
C53 C54 1.49(2) . ?
C40 C39 1.362(16) . ?
C55 C54 1.352(19) . ?
C55 C56 1.375(16) . ?
C25 C24 1.44(2) . ?
C43 C44 1.4000(11) . ?
C43 C42 1.3999(11) . ?
C50 C49 1.406(17) . ?
C54 C49 1.445(19) . ?
C39 N6A 1.280(18) . ?
C62 C61 1.3993(10) . ?
C36 C35 1.387(17) . ?
C30 C31 1.347(15) . ?
C16 C17 1.401(16) . ?
C7 C6 1.348(12) . ?
C7 C8 1.407(16) . ?
C9 C8 1.349(16) . ?
C9 C10 1.432(9) . ?
C23 C24 1.370(19) . ?
C21 N5A 1.315(14) . ?
C28 C29 1.356(15) . ?
C28 C27 1.42(2) . ?
C18 C17 1.334(13) . ?
C29 N5A 1.419(18) . ?
C34 C35 1.40(2) . ?
C34 C33 1.45(3) . ?
C48 C49 1.443(19) . ?
C44 C45 1.387(18) . ?
C58 C59 1.4002(10) . ?

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
N1 Ni1 N2 179.5(3) . . ?
N1 Ni1 N5A 97.3(4) . . ?
N2 Ni1 N5A 82.6(4) . . ?
N1 Ni1 N6A 85.1(4) . . ?
N2 Ni1 N6A 94.8(4) . . ?
N5A Ni1 N6A 164.3(5) . . ?
N1 Ni1 N6B 92.3(3) . . ?
N2 Ni1 N6B 87.7(3) . . ?
N5A Ni1 N6B 170.3(5) . . ?
N6A Ni1 N6B 16.6(3) . . ?
N1 Ni1 N5B 81.9(3) . . ?
N2 Ni1 N5B 98.2(3) . . ?
N5A Ni1 N5B 20.5(2) . . ?
N6A Ni1 N5B 166.9(4) . . ?
N6B Ni1 N5B 165.8(5) . . ?
N1 Ni1 N3 89.8(2) . . ?
N2 Ni1 N3 89.7(2) . . ?
N5A Ni1 N3 84.1(4) . . ?
N6A Ni1 N3 80.4(4) . . ?
N6B Ni1 N3 95.4(5) . . ?
N5B Ni1 N3 97.5(3) . . ?
N1 Ni1 N4 89.7(2) . . ?
N2 Ni1 N4 90.8(2) . . ?
N5A Ni1 N4 95.9(3) . . ?
N6A Ni1 N4 99.6(4) . . ?
N6B Ni1 N4 84.7(5) . . ?
N5B Ni1 N4 82.3(3) . . ?
N3 Ni1 N4 179.5(2) . . ?
C20 N4 C12 116.1(6) . . ?
C20 N4 Ni1 123.1(5) . . ?
C12 N4 Ni1 120.7(4) . . ?
C3 C4 C5 119.6(7) . . ?
C1 N1 Ni1 168.6(5) . . ?
C2 N2 Ni1 167.3(6) . . ?
C30 N5B C38 119.5(12) . . ?
C30 N5B Ni1 128.0(8) . . ?
C38 N5B Ni1 112.5(11) . . ?
N3 C11 C10 125.3(8) . . ?
N1 C1 S1 178.5(6) . . ?
N2 C2 S2 178.8(6) . . ?
C11 N3 C3 116.4(6) . . ?
C11 N3 Ni1 124.1(6) . . ?
C3 N3 Ni1 119.5(4) . . ?
C13 C12 N4 124.6(6) . . ?
C12 C13 C14 119.5(7) . . ?
C4 C3 N3 123.5(5) . . ?
C48 N6B C56 116.6(11) . . ?
C48 N6B Ni1 128.0(13) . . ?
C56 N6B Ni1 115.4(9) . . ?
C16 C15 C14 122.0(9) . . ?
C15 C14 C19 118.3(6) . . ?
C15 C14 C13 124.5(8) . . ?
C19 C14 C13 117.1(7) . . ?
C14 C19 C18 117.9(7) . . ?
C14 C19 C20 117.9(6) . . ?
C18 C19 C20 124.2(8) . . ?
N4 C20 C19 124.7(7) . . ?
C4 C5 C6 124.3(8) . . ?
C4 C5 C10 117.5(6) . . ?
C6 C5 C10 118.2(6) . . ?
C41 C46 C45 120.5(15) . . ?
C41 C46 C47 122.4(15) . . ?
C45 C46 C47 117.1(13) . . ?
C42 C41 C46 122.4(18) . . ?
C42 C41 C40 122.4(17) . . ?
C46 C41 C40 115.0(16) . . ?
C36 C37 C32 125.1(16) . . ?
C36 C37 C38 119.5(14) . . ?
C32 C37 C38 115.4(15) . . ?
C21 C22 C23 120.4(12) . . ?
C21 C22 C27 119.6(14) . . ?
C23 C22 C27 119.3(15) . . ?
C31 C32 C37 120.8(15) . . ?
C31 C32 C33 120.6(15) . . ?
C37 C32 C33 118.6(18) . . ?
C62 C57 C58 120.1(2) . . ?
C62 C57 C63 119.97(13) . . ?
C58 C57 C63 119.91(13) . . ?
C52 C51 C50 128(2) . . ?
C25 C26 C27 120.0(19) . . ?
C61 C60 C59 120.1(2) . . ?
C61 C60 C64 119.98(13) . . ?
C59 C60 C64 119.92(13) . . ?
N6A C47 C46 117.5(12) . . ?
C52 C53 C54 125.9(17) . . ?
C39 C40 C41 120.9(12) . . ?
C54 C55 C56 120.1(11) . . ?
C26 C25 C24 123.3(19) . . ?
C44 C43 C42 124.8(15) . . ?
C49 C50 C51 113.7(16) . . ?
C55 C54 C49 121.6(15) . . ?
C55 C54 C53 126.8(13) . . ?
C49 C54 C53 111.6(13) . . ?
N6A C39 C40 125.2(14) . . ?
C57 C62 C61 122.2(5) . . ?
C37 C36 C35 119.0(13) . . ?
C60 C61 C62 117.6(5) . . ?
N5B C30 C31 123.0(11) . . ?
C15 C16 C17 118.5(8) . . ?
C6 C7 C8 120.6(8) . . ?
C8 C9 C10 119.8(11) . . ?
C24 C23 C22 120.7(12) . . ?
N5A C21 C22 124.3(11) . . ?
C11 C10 C9 123.6(8) . . ?
C11 C10 C5 117.6(6) . . ?
C9 C10 C5 118.8(7) . . ?
C30 C31 C32 119.7(11) . . ?
C29 C28 C27 122.6(12) . . ?
C17 C18 C19 123.4(9) . . ?
C9 C8 C7 121.5(8) . . ?
C28 C29 N5A 121.2(10) . . ?
C18 C17 C16 119.7(8) . . ?
C7 C6 C5 121.1(9) . . ?
C21 N5A C29 117.1(11) . . ?
C21 N5A Ni1 117.6(12) . . ?
C29 N5A Ni1 125.2(8) . . ?
C35 C34 C33 125.8(17) . . ?
C23 C24 C25 116.8(13) . . ?
C36 C35 C34 117.9(13) . . ?
C55 C56 N6B 119.6(10) . . ?
N6B C48 C49 130.5(12) . . ?
N5B C38 C37 121.4(11) . . ?
C39 N6A C47 118.7(14) . . ?
C39 N6A Ni1 125.9(11) . . ?
C47 N6A Ni1 115.2(9) . . ?
C45 C44 C43 117.7(14) . . ?
C41 C42 C43 116.1(16) . . ?
C44 C45 C46 118.2(12) . . ?
C32 C33 C34 113.1(18) . . ?
C26 C27 C28 126.3(15) . . ?
C26 C27 C22 119.0(17) . . ?
C28 C27 C22 114.7(15) . . ?
C50 C49 C54 126.6(15) . . ?
C50 C49 C48 121.8(12) . . ?
C54 C49 C48 111.5(13) . . ?
C53 C52 C51 114(2) . . ?
C57 C58 C59 117.6(5) . . ?
C60 C59 C58 122.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.12
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.071
