# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1039174'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 N5 Ni S4'
_chemical_formula_weight         565.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   12.5624(5)
_cell_length_b                   24.0375(10)
_cell_length_c                   26.6188(11)
_cell_angle_alpha                74.498(4)
_cell_angle_beta                 79.058(4)
_cell_angle_gamma                83.756(3)
_cell_volume                     7590.5(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    89(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3492.0
_exptl_absorpt_coefficient_mu    4.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      89(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            54585
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         71.78
_reflns_number_total             28939
_reflns_number_gt                17370
_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)+(0.1335P)²+7.4680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         28939
_refine_ls_number_parameters     1855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.2238
_refine_ls_wR_factor_gt          0.1710
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_restrained_S_all      0.847
_refine_ls_shift/su_max          8.937
_refine_ls_shift/su_mean         1.094

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 0.82418(8) 0.89035(4) 0.00956(4) 0.0164(2) Uani 1 1 d . . .
Ni2 Ni 0.82421(8) 0.78246(4) 0.16157(4) 0.0175(2) Uani 1 1 d . . .
Ni3 Ni 0.50615(8) 0.55111(4) 0.17762(4) 0.0181(2) Uani 1 1 d . . .
Ni4 Ni 0.47253(9) 0.44423(5) 0.32985(4) 0.0198(2) Uani 1 1 d . . .
Ni5 Ni 0.17037(8) 0.21113(4) 0.34147(4) 0.0177(2) Uani 1 1 d . . .
Ni6 Ni 0.08058(8) 0.10759(4) 0.50493(4) 0.0178(2) Uani 1 1 d . . .
S1 S 0.90480(12) 0.94068(7) 0.04434(6) 0.0205(3) Uani 1 1 d . . .
S2 S 0.67525(12) 0.89541(6) 0.06389(6) 0.0185(3) Uani 1 1 d . . .
S3 S 0.97880(13) 0.88082(7) -0.03930(6) 0.0211(3) Uani 1 1 d . . .
S4 S 0.74705(12) 0.83915(7) -0.02638(6) 0.0197(3) Uani 1 1 d . . .
S5 S 0.90305(12) 0.83523(7) 0.19545(6) 0.0208(3) Uani 1 1 d . . .
S6 S 0.67331(12) 0.78966(7) 0.21350(6) 0.0206(3) Uani 1 1 d . . .
S7 S 0.97202(13) 0.77556(7) 0.10700(6) 0.0220(3) Uani 1 1 d . . .
S8 S 0.73943(13) 0.73406(7) 0.12661(6) 0.0225(3) Uani 1 1 d . . .
S9 S 0.60162(13) 0.59209(7) 0.21447(6) 0.0221(3) Uani 1 1 d . . .
S10 S 0.36061(12) 0.56352(7) 0.23149(6) 0.0205(3) Uani 1 1 d . . .
S11 S 0.65263(13) 0.53804(7) 0.12396(6) 0.0235(3) Uani 1 1 d . . .
S12 S 0.41221(12) 0.50673(7) 0.14283(6) 0.0202(3) Uani 1 1 d . . .
S13 S 0.56950(12) 0.49133(7) 0.35997(6) 0.0201(3) Uani 1 1 d . . .
S14 S 0.33008(13) 0.45756(7) 0.38585(7) 0.0243(3) Uani 1 1 d . . .
S15 S 0.61440(13) 0.43145(7) 0.27369(6) 0.0234(3) Uani 1 1 d . . .
S16 S 0.37360(14) 0.40208(7) 0.29629(7) 0.0268(4) Uani 1 1 d . . .
S17 S 0.28284(13) 0.24176(7) 0.37747(7) 0.0246(3) Uani 1 1 d . . .
S18 S 0.03408(12) 0.23053(6) 0.39757(6) 0.0192(3) Uani 1 1 d . . .
S19 S 0.30473(13) 0.19324(7) 0.28287(6) 0.0229(3) Uani 1 1 d . . .
S20 S 0.05637(12) 0.17585(6) 0.31021(6) 0.0184(3) Uani 1 1 d . . .
S21 S 0.20160(12) 0.14227(7) 0.53271(6) 0.0199(3) Uani 1 1 d . . .
S22 S -0.04822(12) 0.13159(7) 0.56287(6) 0.0202(3) Uani 1 1 d . . .
S23 S 0.21283(12) 0.08481(6) 0.44892(6) 0.0192(3) Uani 1 1 d . . .
S24 S -0.03672(12) 0.07979(7) 0.46943(6) 0.0207(3) Uani 1 1 d . . .
N1 N 0.8804(5) 1.0039(3) 0.1561(2) 0.0279(13) Uani 1 1 d . . .
N2 N 0.5559(5) 0.9556(2) 0.1786(2) 0.0261(13) Uani 1 1 d . . .
N3 N 1.1193(5) 0.7990(3) -0.1353(3) 0.0358(15) Uani 1 1 d . . .
N4 N 0.8061(5) 0.7545(3) -0.1266(2) 0.0325(14) Uani 1 1 d . . .
N5 N 0.8416(5) 0.9215(3) 0.2963(2) 0.0328(14) Uani 1 1 d . . .
N6 N 0.5358(5) 0.8681(3) 0.3126(2) 0.0312(14) Uani 1 1 d . . .
N7 N 1.0850(5) 0.7132(3) -0.0073(2) 0.0305(14) Uani 1 1 d . . .
N8 N 0.7627(5) 0.6679(3) 0.0162(3) 0.0332(14) Uani 1 1 d . . .
N9 N 0.5861(5) 0.6608(3) 0.3241(2) 0.0313(14) Uani 1 1 d . . .
N10 N 0.2595(5) 0.6243(3) 0.3473(2) 0.0293(13) Uani 1 1 d . . .
N11 N 0.7588(5) 0.4633(3) 0.0179(3) 0.0399(16) Uani 1 1 d . . .
N12 N 0.4360(5) 0.4295(3) 0.0383(2) 0.0322(14) Uani 1 1 d . . .
N13 N 0.5541(5) 0.5724(2) 0.4613(2) 0.0260(12) Uani 1 1 d . . .
N14 N 0.2327(5) 0.5391(3) 0.4887(3) 0.0338(15) Uani 1 1 d . . .
N15 N 0.7043(5) 0.3716(3) 0.1567(2) 0.0339(14) Uani 1 1 d . . .
N16 N 0.3753(5) 0.3372(3) 0.1857(3) 0.0381(16) Uani 1 1 d . . .
N17 N 0.2941(5) 0.3062(3) 0.4875(3) 0.0358(15) Uani 1 1 d . . .
N18 N -0.0364(5) 0.2919(3) 0.5137(2) 0.0277(13) Uani 1 1 d . . .
N19 N 0.3601(5) 0.1209(3) 0.1706(3) 0.0379(15) Uani 1 1 d . . .
N20 N 0.0425(5) 0.1019(3) 0.2058(2) 0.0271(13) Uani 1 1 d . . .
N21 N 0.2373(5) 0.2232(3) 0.6275(2) 0.0271(13) Uani 1 1 d . . .
N22 N -0.0920(5) 0.2158(3) 0.6658(2) 0.0293(13) Uani 1 1 d . . .
N23 N 0.2823(5) 0.0327(2) 0.3299(2) 0.0260(12) Uani 1 1 d . . .
N24 N -0.0594(5) 0.0233(3) 0.3550(2) 0.0312(14) Uani 1 1 d . . .
N25 N 0.1897(4) 0.9885(2) 0.1909(2) 0.0204(11) Uani 1 1 d . . .
N26 N 0.4325(4) 0.6782(2) -0.0154(2) 0.0214(11) Uani 1 1 d . . .
N27 N 0.9050(4) 0.6639(2) 0.3531(2) 0.0231(12) Uani 1 1 d . . .
N28 N 0.0597(5) 0.3488(3) 0.1491(2) 0.0295(13) Uani 1 1 d . . .
N29 N 0.6108(4) 0.3255(2) 0.5150(2) 0.0220(12) Uani 1 1 d . . .
N30 N 0.6287(4) 0.0306(2) 0.2960(2) 0.0219(12) Uani 1 1 d . . .
C1 C 0.8454(5) 0.9821(3) 0.1305(3) 0.0207(13) Uani 1 1 d . . .
C2 C 0.8084(5) 0.9524(3) 0.0965(2) 0.0190(13) Uani 1 1 d . . .
C3 C 0.7074(5) 0.9334(3) 0.1048(2) 0.0188(13) Uani 1 1 d . . .
C4 C 0.6233(5) 0.9448(3) 0.1465(2) 0.0178(12) Uani 1 1 d . . .
C5 C 1.0472(5) 0.8151(3) -0.1096(3) 0.0234(14) Uani 1 1 d . . .
C6 C 0.9553(5) 0.8353(3) -0.0753(2) 0.0197(13) Uani 1 1 d . . .
C7 C 0.8540(5) 0.8181(3) -0.0706(2) 0.0207(13) Uani 1 1 d . . .
C8 C 0.8294(5) 0.7818(3) -0.1015(3) 0.0225(13) Uani 1 1 d . . .
C9 C 0.8230(5) 0.8923(3) 0.2713(3) 0.0241(14) Uani 1 1 d . . .
C10 C 0.7988(5) 0.8549(3) 0.2413(3) 0.0212(13) Uani 1 1 d . . .
C11 C 0.6985(5) 0.8356(3) 0.2491(2) 0.0200(13) Uani 1 1 d . . .
C12 C 0.6090(5) 0.8534(3) 0.2854(3) 0.0229(14) Uani 1 1 d . . .
C13 C 1.0194(5) 0.7248(3) 0.0250(3) 0.0247(14) Uani 1 1 d . . .
C14 C 0.9368(5) 0.7376(3) 0.0667(2) 0.0206(13) Uani 1 1 d . . .
C15 C 0.8340(5) 0.7197(3) 0.0751(2) 0.0200(13) Uani 1 1 d . . .
C16 C 0.7966(5) 0.6900(3) 0.0422(3) 0.0250(14) Uani 1 1 d . . .
C17 C 0.5498(5) 0.6388(3) 0.2981(3) 0.0242(14) Uani 1 1 d . . .
C18 C 0.5080(5) 0.6107(3) 0.2649(3) 0.0216(13) Uani 1 1 d . . .
C19 C 0.4043(5) 0.5989(3) 0.2718(2) 0.0204(13) Uani 1 1 d . . .
C20 C 0.3243(5) 0.6123(3) 0.3143(3) 0.0220(13) Uani 1 1 d . . .
C21 C 0.6940(6) 0.4792(3) 0.0476(3) 0.0294(15) Uani 1 1 d . . .
C22 C 0.6117(6) 0.4990(3) 0.0858(3) 0.0255(14) Uani 1 1 d . . .
C23 C 0.5076(5) 0.4858(3) 0.0938(2) 0.0213(13) Uani 1 1 d . . .
C24 C 0.4682(5) 0.4537(3) 0.0633(3) 0.0248(14) Uani 1 1 d . . .
C25 C 0.5201(5) 0.5473(3) 0.4380(2) 0.0187(13) Uani 1 1 d . . .
C26 C 0.4783(5) 0.5141(3) 0.4093(2) 0.0208(13) Uani 1 1 d . . .
C27 C 0.3741(5) 0.4998(3) 0.4197(3) 0.0212(13) Uani 1 1 d . . .
C28 C 0.2953(6) 0.5211(3) 0.4588(3) 0.0265(15) Uani 1 1 d . . .
C29 C 0.6428(6) 0.3828(3) 0.1910(3) 0.0271(15) Uani 1 1 d . . .
C30 C 0.5659(5) 0.3963(3) 0.2346(3) 0.0236(14) Uani 1 1 d . . .
C31 C 0.4604(6) 0.3843(3) 0.2440(3) 0.0282(15) Uani 1 1 d . . .
C32 C 0.4147(6) 0.3575(3) 0.2110(3) 0.0301(15) Uani 1 1 d . . .
C33 C 0.2527(5) 0.2879(3) 0.4621(3) 0.0255(14) Uani 1 1 d . . .
C34 C 0.2012(5) 0.2646(3) 0.4287(3) 0.0229(14) Uani 1 1 d . . .
C35 C 0.0925(5) 0.2595(3) 0.4371(2) 0.0206(13) Uani 1 1 d . . .
C36 C 0.0207(5) 0.2778(3) 0.4800(3) 0.0220(13) Uani 1 1 d . . .
C37 C 0.3094(5) 0.1391(3) 0.2042(3) 0.0239(14) Uani 1 1 d . . .
C38 C 0.2442(5) 0.1599(3) 0.2467(3) 0.0212(13) Uani 1 1 d . . .
C39 C 0.1357(5) 0.1526(3) 0.2580(2) 0.0177(12) Uani 1 1 d . . .
C40 C 0.0831(5) 0.1245(3) 0.2291(2) 0.0205(13) Uani 1 1 d . . .
C41 C 0.1876(5) 0.1999(3) 0.6079(2) 0.0192(13) Uani 1 1 d . . .
C42 C 0.1280(5) 0.1705(3) 0.5828(2) 0.0202(13) Uani 1 1 d . . .
C43 C 0.0196(5) 0.1669(3) 0.5948(2) 0.0182(12) Uani 1 1 d . . .
C44 C -0.0443(5) 0.1930(3) 0.6347(3) 0.0217(13) Uani 1 1 d . . .
C45 C 0.2211(5) 0.0432(3) 0.3641(2) 0.0200(13) Uani 1 1 d . . .
C46 C 0.1504(5) 0.0591(3) 0.4079(2) 0.0178(12) Uani 1 1 d . . .
C47 C 0.0396(5) 0.0571(3) 0.4168(3) 0.0208(13) Uani 1 1 d . . .
C48 C -0.0154(5) 0.0378(3) 0.3827(3) 0.0214(13) Uani 1 1 d . . .
C49 C 0.2900(5) 0.9754(3) 0.2050(3) 0.0217(13) Uani 1 1 d . . .
H49 H 0.3530 0.9868 0.1796 0.026 Uiso 1 1 calc R . .
C50 C 0.2999(5) 0.9459(3) 0.2553(3) 0.0228(14) Uani 1 1 d . . .
H50 H 0.3697 0.9366 0.2652 0.027 Uiso 1 1 calc R . .
C51 C 0.2069(5) 0.9294(3) 0.2924(3) 0.0249(14) Uani 1 1 d . . .
H51 H 0.2130 0.9089 0.3277 0.030 Uiso 1 1 calc R . .
C52 C 0.1062(5) 0.9432(3) 0.2773(3) 0.0240(14) Uani 1 1 d . . .
H52 H 0.0423 0.9325 0.3023 0.029 Uiso 1 1 calc R . .
C53 C 0.0987(5) 0.9723(3) 0.2260(3) 0.0237(14) Uani 1 1 d . . .
H53 H 0.0296 0.9812 0.2152 0.028 Uiso 1 1 calc R . .
C54 C 0.1807(5) 1.0215(3) 0.1353(3) 0.0239(14) Uani 1 1 d . . .
H54A H 0.2223 1.0566 0.1257 0.029 Uiso 1 1 calc R . .
H54B H 0.1037 1.0340 0.1330 0.029 Uiso 1 1 calc R . .
C55 C 0.2236(5) 0.9852(3) 0.0965(3) 0.0219(13) Uani 1 1 d . . .
C56 C 0.1591(5) 0.9473(3) 0.0874(2) 0.0220(13) Uani 1 1 d . . .
H56 H 0.0864 0.9440 0.1055 0.026 Uiso 1 1 calc R . .
C57 C 0.1994(5) 0.9135(3) 0.0517(3) 0.0227(13) Uani 1 1 d . . .
H57 H 0.1533 0.8878 0.0460 0.027 Uiso 1 1 calc R . .
C58 C 0.3053(5) 0.9168(3) 0.0244(2) 0.0157(12) Uani 1 1 d . . .
C59 C 0.3686(5) 0.9558(3) 0.0335(3) 0.0234(14) Uani 1 1 d . . .
H59 H 0.4411 0.9594 0.0150 0.028 Uiso 1 1 calc R . .
C60 C 0.3300(5) 0.9898(3) 0.0684(2) 0.0221(13) Uani 1 1 d . . .
H60 H 0.3755 1.0163 0.0733 0.027 Uiso 1 1 calc R . .
C61 C 0.3532(5) 0.8782(3) -0.0132(3) 0.0201(13) Uani 1 1 d . . .
C62 C 0.2696(6) 0.8399(3) -0.0203(3) 0.0292(15) Uani 1 1 d . . .
H62A H 0.2344 0.8183 0.0145 0.044 Uiso 1 1 calc R . .
H62B H 0.3065 0.8127 -0.0406 0.044 Uiso 1 1 calc R . .
H62C H 0.2147 0.8642 -0.0393 0.044 Uiso 1 1 calc R . .
C63 C 0.3983(6) 0.9161(3) -0.0683(3) 0.0319(16) Uani 1 1 d . . .
H63A H 0.3383 0.9390 -0.0843 0.048 Uiso 1 1 calc R . .
H63B H 0.4354 0.8912 -0.0908 0.048 Uiso 1 1 calc R . .
H63C H 0.4498 0.9420 -0.0646 0.048 Uiso 1 1 calc R . .
C64 C 0.4474(5) 0.8392(3) 0.0092(3) 0.0247(14) Uani 1 1 d . . .
H64A H 0.5032 0.8633 0.0119 0.037 Uiso 1 1 calc R . .
H64B H 0.4789 0.8144 -0.0144 0.037 Uiso 1 1 calc R . .
H64C H 0.4202 0.8151 0.0443 0.037 Uiso 1 1 calc R . .
C65 C 0.3437(6) 0.6853(3) -0.0389(3) 0.0294(16) Uani 1 1 d . . .
H65 H 0.2785 0.6682 -0.0197 0.035 Uiso 1 1 calc R . .
C66 C 0.3475(6) 0.7172(3) -0.0905(3) 0.0340(17) Uani 1 1 d . . .
H66 H 0.2851 0.7227 -0.1070 0.041 Uiso 1 1 calc R . .
C67 C 0.4431(6) 0.7409(4) -0.1178(3) 0.0384(18) Uani 1 1 d . . .
H67 H 0.4474 0.7626 -0.1535 0.046 Uiso 1 1 calc R . .
C68 C 0.5339(7) 0.7330(4) -0.0929(3) 0.0361(18) Uani 1 1 d . . .
H68 H 0.6003 0.7493 -0.1113 0.043 Uiso 1 1 calc R . .
C69 C 0.5252(6) 0.7015(3) -0.0417(3) 0.0259(15) Uani 1 1 d . . .
H69 H 0.5863 0.6960 -0.0244 0.031 Uiso 1 1 calc R . .
C70 C 0.4254(6) 0.6433(3) 0.0408(3) 0.0272(15) Uani 1 1 d . . .
H70A H 0.4961 0.6219 0.0458 0.033 Uiso 1 1 calc R . .
H70B H 0.3699 0.6146 0.0483 0.033 Uiso 1 1 calc R . .
C71 C 0.3960(5) 0.6813(3) 0.0792(3) 0.0244(14) Uani 1 1 d . . .
C72 C 0.2918(5) 0.7047(3) 0.0908(3) 0.0237(14) Uani 1 1 d . . .
H72 H 0.2362 0.6970 0.0742 0.028 Uiso 1 1 calc R . .
C73 C 0.2668(5) 0.7392(3) 0.1262(2) 0.0216(13) Uani 1 1 d . . .
H73 H 0.1943 0.7546 0.1335 0.026 Uiso 1 1 calc R . .
C74 C 0.3449(5) 0.7517(3) 0.1510(2) 0.0167(12) Uani 1 1 d . . .
C75 C 0.4492(5) 0.7268(3) 0.1407(3) 0.0215(13) Uani 1 1 d . . .
H75 H 0.5035 0.7333 0.1585 0.026 Uiso 1 1 calc R . .
C76 C 0.4760(5) 0.6926(3) 0.1047(2) 0.0214(13) Uani 1 1 d . . .
H76 H 0.5484 0.6770 0.0974 0.026 Uiso 1 1 calc R . .
C77 C 0.3223(5) 0.7921(3) 0.1878(2) 0.0184(13) Uani 1 1 d . . .
C78 C 0.2030(5) 0.8156(3) 0.1955(3) 0.0237(14) Uani 1 1 d . . .
H78A H 0.1821 0.8338 0.1609 0.036 Uiso 1 1 calc R . .
H78B H 0.1945 0.8442 0.2163 0.036 Uiso 1 1 calc R . .
H78C H 0.1565 0.7836 0.2141 0.036 Uiso 1 1 calc R . .
C79 C 0.3509(6) 0.7617(3) 0.2430(3) 0.0275(15) Uani 1 1 d . . .
H79A H 0.3056 0.7288 0.2594 0.041 Uiso 1 1 calc R . .
H79B H 0.3376 0.7891 0.2652 0.041 Uiso 1 1 calc R . .
H79C H 0.4276 0.7480 0.2392 0.041 Uiso 1 1 calc R . .
C80 C 0.3940(5) 0.8448(3) 0.1629(3) 0.0234(14) Uani 1 1 d . . .
H80A H 0.4704 0.8310 0.1563 0.035 Uiso 1 1 calc R . .
H80B H 0.3849 0.8698 0.1873 0.035 Uiso 1 1 calc R . .
H80C H 0.3717 0.8668 0.1294 0.035 Uiso 1 1 calc R . .
C81 C 1.0004(5) 0.6506(3) 0.3717(3) 0.0251(14) Uani 1 1 d . . .
H81 H 1.0656 0.6651 0.3499 0.030 Uiso 1 1 calc R . .
C82 C 1.0033(6) 0.6167(3) 0.4214(3) 0.0279(15) Uani 1 1 d . . .
H82 H 1.0708 0.6068 0.4337 0.033 Uiso 1 1 calc R . .
C83 C 0.9098(6) 0.5968(3) 0.4538(3) 0.0306(16) Uani 1 1 d . . .
H83 H 0.9114 0.5743 0.4890 0.037 Uiso 1 1 calc R . .
C84 C 0.8124(6) 0.6101(3) 0.4343(3) 0.0275(15) Uani 1 1 d . . .
H84 H 0.7468 0.5957 0.4557 0.033 Uiso 1 1 calc R . .
C85 C 0.8119(5) 0.6441(3) 0.3840(3) 0.0248(14) Uani 1 1 d . . .
H85 H 0.7453 0.6537 0.3708 0.030 Uiso 1 1 calc R . .
C86 C 0.9059(6) 0.6998(3) 0.2975(3) 0.0269(15) Uani 1 1 d . . .
H86A H 0.8323 0.7179 0.2937 0.032 Uiso 1 1 calc R . .
H86B H 0.9561 0.7312 0.2900 0.032 Uiso 1 1 calc R . .
C87 C 0.9409(5) 0.6640(3) 0.2583(3) 0.0241(14) Uani 1 1 d . . .
C88 C 0.8656(6) 0.6344(3) 0.2449(3) 0.0285(15) Uani 1 1 d . . .
H88 H 0.7911 0.6377 0.2600 0.034 Uiso 1 1 calc R . .
C89 C 0.8991(6) 0.5996(3) 0.2094(3) 0.0265(14) Uani 1 1 d . . .
H89 H 0.8467 0.5797 0.2006 0.032 Uiso 1 1 calc R . .
C90 C 1.0065(5) 0.5939(3) 0.1868(3) 0.0229(14) Uani 1 1 d . . .
C91 C 1.0817(5) 0.6247(3) 0.2000(3) 0.0232(14) Uani 1 1 d . . .
H91 H 1.1561 0.6217 0.1845 0.028 Uiso 1 1 calc R . .
C92 C 1.0499(6) 0.6593(3) 0.2351(3) 0.0257(15) Uani 1 1 d . . .
H92 H 1.1022 0.6797 0.2434 0.031 Uiso 1 1 calc R . .
C93 C 1.0463(6) 0.5531(3) 0.1505(3) 0.0252(14) Uani 1 1 d . . .
C94 C 1.1102(6) 0.5009(3) 0.1809(3) 0.0291(15) Uani 1 1 d . . .
H94A H 1.0619 0.4799 0.2120 0.044 Uiso 1 1 calc R . .
H94B H 1.1704 0.5144 0.1923 0.044 Uiso 1 1 calc R . .
H94C H 1.1390 0.4752 0.1579 0.044 Uiso 1 1 calc R . .
C95 C 0.9537(7) 0.5310(4) 0.1330(4) 0.048(2) Uani 1 1 d . . .
H95A H 0.9058 0.5099 0.1642 0.073 Uiso 1 1 calc R . .
H95B H 0.9836 0.5052 0.1102 0.073 Uiso 1 1 calc R . .
H95C H 0.9122 0.5639 0.1134 0.073 Uiso 1 1 calc R . .
C96 C 1.1249(6) 0.5835(3) 0.1012(3) 0.0394(18) Uani 1 1 d . . .
H96A H 1.1469 0.5575 0.0777 0.059 Uiso 1 1 calc R . .
H96B H 1.1893 0.5931 0.1122 0.059 Uiso 1 1 calc R . .
H96C H 1.0885 0.6190 0.0825 0.059 Uiso 1 1 calc R . .
C97 C 0.1512(6) 0.3737(3) 0.1227(3) 0.0285(15) Uani 1 1 d . . .
H97 H 0.2127 0.3684 0.1399 0.034 Uiso 1 1 calc R . .
C98 C 0.1584(6) 0.4062(3) 0.0722(3) 0.0298(16) Uani 1 1 d . . .
H98 H 0.2239 0.4236 0.0541 0.036 Uiso 1 1 calc R . .
C99 C 0.0664(8) 0.4136(4) 0.0471(4) 0.054(2) Uani 1 1 d . . .
H99 H 0.0674 0.4365 0.0119 0.064 Uiso 1 1 calc R . .
C100 C -0.0281(8) 0.3851(4) 0.0772(4) 0.050(2) Uani 1 1 d . . .
H100 H -0.0921 0.3881 0.0623 0.060 Uiso 1 1 calc R . .
C101 C -0.0248(7) 0.3536(4) 0.1278(3) 0.045(2) Uani 1 1 d . . .
H101 H -0.0874 0.3346 0.1480 0.054 Uiso 1 1 calc R . .
C102 C 0.0591(7) 0.3126(4) 0.2055(3) 0.0413(19) Uani 1 1 d . . .
H10A H 0.1307 0.2913 0.2081 0.050 Uiso 1 1 calc R . .
H10B H 0.0035 0.2838 0.2143 0.050 Uiso 1 1 calc R . .
C103 C 0.0350(6) 0.3497(3) 0.2458(3) 0.0333(17) Uani 1 1 d . . .
C104 C 0.1117(7) 0.3551(3) 0.2726(3) 0.0389(18) Uani 1 1 d . . .
H104 H 0.1814 0.3359 0.2667 0.047 Uiso 1 1 calc R . .
C105 C 0.0903(6) 0.3881(3) 0.3088(3) 0.0326(16) Uani 1 1 d . . .
H105 H 0.1444 0.3905 0.3286 0.039 Uiso 1 1 calc R . .
C106 C -0.0117(5) 0.4184(3) 0.3167(3) 0.0223(13) Uani 1 1 d . . .
C107 C -0.0897(6) 0.4131(3) 0.2889(3) 0.0283(15) Uani 1 1 d . . .
H107 H -0.1591 0.4326 0.2946 0.034 Uiso 1 1 calc R . .
C108 C -0.0688(7) 0.3791(4) 0.2521(3) 0.0386(19) Uani 1 1 d . . .
H108 H -0.1222 0.3760 0.2322 0.046 Uiso 1 1 calc R . .
C109 C -0.0272(5) 0.4584(3) 0.3544(3) 0.0244(14) Uani 1 1 d . . .
C110 C 0.0487(6) 0.5080(3) 0.3303(3) 0.0314(16) Uani 1 1 d . . .
H11A H 0.1234 0.4920 0.3229 0.047 Uiso 1 1 calc R . .
H11B H 0.0444 0.5319 0.3553 0.047 Uiso 1 1 calc R . .
H11C H 0.0267 0.5317 0.2974 0.047 Uiso 1 1 calc R . .
C111 C -0.0009(6) 0.4245(3) 0.4090(3) 0.0371(18) Uani 1 1 d . . .
H11D H -0.0475 0.3918 0.4234 0.056 Uiso 1 1 calc R . .
H11E H -0.0139 0.4500 0.4330 0.056 Uiso 1 1 calc R . .
H11F H 0.0754 0.4100 0.4052 0.056 Uiso 1 1 calc R . .
C112 C -0.1446(5) 0.4840(3) 0.3630(3) 0.0274(15) Uani 1 1 d . . .
H11G H -0.1619 0.5087 0.3294 0.041 Uiso 1 1 calc R . .
H11H H -0.1525 0.5071 0.3889 0.041 Uiso 1 1 calc R . .
H11I H -0.1943 0.4526 0.3761 0.041 Uiso 1 1 calc R . .
C113 C 0.7000(6) 0.3161(3) 0.5381(3) 0.0281(15) Uani 1 1 d . . .
H113 H 0.7641 0.3350 0.5200 0.034 Uiso 1 1 calc R . .
C114 C 0.6989(6) 0.2797(3) 0.5873(3) 0.0328(17) Uani 1 1 d . . .
H114 H 0.7622 0.2731 0.6032 0.039 Uiso 1 1 calc R . .
C115 C 0.6057(6) 0.2524(3) 0.6139(3) 0.0294(16) Uani 1 1 d . . .
H115 H 0.6041 0.2270 0.6481 0.035 Uiso 1 1 calc R . .
C116 C 0.5132(6) 0.2628(3) 0.5895(3) 0.0250(14) Uani 1 1 d . . .
H116 H 0.4482 0.2444 0.6068 0.030 Uiso 1 1 calc R . .
C117 C 0.5185(5) 0.3001(3) 0.5402(3) 0.0219(14) Uani 1 1 d . . .
H117 H 0.4559 0.3081 0.5236 0.026 Uiso 1 1 calc R . .
C118 C 0.6131(6) 0.3645(3) 0.4607(3) 0.0272(15) Uani 1 1 d . . .
H11J H 0.6698 0.3925 0.4537 0.033 Uiso 1 1 calc R . .
H11K H 0.5421 0.3867 0.4585 0.033 Uiso 1 1 calc R . .
C119 C 0.6363(5) 0.3299(3) 0.4196(3) 0.0233(14) Uani 1 1 d . . .
C120 C 0.5517(6) 0.3128(3) 0.4018(3) 0.0287(15) Uani 1 1 d . . .
H120 H 0.4790 0.3242 0.4147 0.034 Uiso 1 1 calc R . .
C121 C 0.5714(5) 0.2793(3) 0.3656(3) 0.0229(13) Uani 1 1 d . . .
H121 H 0.5119 0.2682 0.3539 0.027 Uiso 1 1 calc R . .
C122 C 0.6774(5) 0.2617(3) 0.3460(2) 0.0168(12) Uani 1 1 d . . .
C123 C 0.7626(5) 0.2807(3) 0.3629(3) 0.0227(14) Uani 1 1 d . . .
H123 H 0.8354 0.2704 0.3492 0.027 Uiso 1 1 calc R . .
C124 C 0.7435(5) 0.3141(3) 0.3991(3) 0.0244(14) Uani 1 1 d . . .
H124 H 0.8027 0.3264 0.4101 0.029 Uiso 1 1 calc R . .
C125 C 0.7028(5) 0.2213(3) 0.3091(2) 0.0186(12) Uani 1 1 d . . .
C126 C 0.6018(6) 0.2101(3) 0.2898(3) 0.0312(16) Uani 1 1 d . . .
H12A H 0.5514 0.1889 0.3199 0.047 Uiso 1 1 calc R . .
H12B H 0.6231 0.1870 0.2638 0.047 Uiso 1 1 calc R . .
H12C H 0.5661 0.2470 0.2735 0.047 Uiso 1 1 calc R . .
C127 C 0.7865(5) 0.2463(3) 0.2605(3) 0.0248(14) Uani 1 1 d . . .
H12D H 0.7588 0.2843 0.2418 0.037 Uiso 1 1 calc R . .
H12E H 0.7996 0.2203 0.2369 0.037 Uiso 1 1 calc R . .
H12F H 0.8546 0.2501 0.2718 0.037 Uiso 1 1 calc R . .
C128 C 0.7519(5) 0.1632(3) 0.3401(3) 0.0239(14) Uani 1 1 d . . .
H12G H 0.8134 0.1705 0.3547 0.036 Uiso 1 1 calc R . .
H12H H 0.7768 0.1380 0.3162 0.036 Uiso 1 1 calc R . .
H12I H 0.6964 0.1444 0.3689 0.036 Uiso 1 1 calc R . .
C129 C 0.7328(5) 0.0440(3) 0.2828(3) 0.0239(14) Uani 1 1 d . . .
H129 H 0.7808 0.0299 0.3077 0.029 Uiso 1 1 calc R . .
C130 C 0.7704(5) 0.0779(3) 0.2335(3) 0.0239(14) Uani 1 1 d . . .
H130 H 0.8436 0.0886 0.2247 0.029 Uiso 1 1 calc R . .
C131 C 0.7010(6) 0.0967(3) 0.1968(3) 0.0296(16) Uani 1 1 d . . .
H131 H 0.7260 0.1198 0.1624 0.035 Uiso 1 1 calc R . .
C132 C 0.5943(6) 0.0810(3) 0.2113(3) 0.0349(18) Uani 1 1 d . . .
H132 H 0.5461 0.0927 0.1864 0.042 Uiso 1 1 calc R . .
C133 C 0.5580(6) 0.0488(3) 0.2612(3) 0.0324(17) Uani 1 1 d . . .
H133 H 0.4842 0.0393 0.2714 0.039 Uiso 1 1 calc R . .
C134 C 0.5884(6) -0.0051(3) 0.3500(3) 0.0344(17) Uani 1 1 d . . .
H13A H 0.5131 -0.0150 0.3518 0.041 Uiso 1 1 calc R . .
H13B H 0.6341 -0.0417 0.3570 0.041 Uiso 1 1 calc R . .
C135 C 0.5907(6) 0.0258(3) 0.3920(3) 0.0267(15) Uani 1 1 d . . .
C136 C 0.6763(5) 0.0136(3) 0.4211(3) 0.0260(14) Uani 1 1 d . . .
H136 H 0.7329 -0.0144 0.4145 0.031 Uiso 1 1 calc R . .
C137 C 0.6782(5) 0.0424(3) 0.4596(3) 0.0221(13) Uani 1 1 d . . .
H137 H 0.7367 0.0337 0.4789 0.026 Uiso 1 1 calc R . .
C138 C 0.5970(5) 0.0838(3) 0.4708(2) 0.0196(13) Uani 1 1 d . . .
C139 C 0.5129(5) 0.0957(3) 0.4412(3) 0.0248(14) Uani 1 1 d . . .
H139 H 0.4563 0.1239 0.4476 0.030 Uiso 1 1 calc R . .
C140 C 0.5106(6) 0.0672(3) 0.4027(3) 0.0291(16) Uani 1 1 d . . .
H140 H 0.4525 0.0763 0.3831 0.035 Uiso 1 1 calc R . .
C141 C 0.6030(5) 0.1161(3) 0.5127(2) 0.0195(13) Uani 1 1 d . . .
C142 C 0.6721(5) 0.1690(3) 0.4868(2) 0.0214(13) Uani 1 1 d . . .
H14A H 0.7443 0.1561 0.4708 0.032 Uiso 1 1 calc R . .
H14B H 0.6795 0.1886 0.5137 0.032 Uiso 1 1 calc R . .
H14C H 0.6364 0.1958 0.4593 0.032 Uiso 1 1 calc R . .
C143 C 0.6555(5) 0.0762(3) 0.5584(2) 0.0220(13) Uani 1 1 d . . .
H14D H 0.6150 0.0412 0.5733 0.033 Uiso 1 1 calc R . .
H14E H 0.6539 0.0965 0.5859 0.033 Uiso 1 1 calc R . .
H14F H 0.7309 0.0654 0.5450 0.033 Uiso 1 1 calc R . .
C144 C 0.4889(5) 0.1368(3) 0.5369(3) 0.0233(14) Uani 1 1 d . . .
H14G H 0.4576 0.1668 0.5099 0.035 Uiso 1 1 calc R . .
H14H H 0.4945 0.1527 0.5665 0.035 Uiso 1 1 calc R . .
H14I H 0.4421 0.1041 0.5496 0.035 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 S1 2.1372(19) . ?
Ni1 S4 2.1470(19) . ?
Ni1 S3 2.1494(19) . ?
Ni1 S2 2.1503(18) . ?
Ni2 S8 2.1396(19) . ?
Ni2 S6 2.1438(18) . ?
Ni2 S7 2.1502(19) . ?
Ni2 S5 2.1511(19) . ?
Ni3 S9 2.1427(19) . ?
Ni3 S10 2.1455(19) . ?
Ni3 S12 2.1458(19) . ?
Ni3 S11 2.1543(19) . ?
Ni4 S16 2.133(2) . ?
Ni4 S13 2.1365(19) . ?
Ni4 S15 2.1494(19) . ?
Ni4 S14 2.1553(19) . ?
Ni5 S20 2.1344(18) . ?
Ni5 S17 2.139(2) . ?
Ni5 S18 2.1463(18) . ?
Ni5 S19 2.1605(19) . ?
Ni6 S21 2.1414(19) . ?
Ni6 S23 2.1404(18) . ?
Ni6 S24 2.1426(19) . ?
Ni6 S22 2.1575(18) . ?
S1 C2 1.723(6) . ?
S2 C3 1.721(6) . ?
S3 C6 1.713(6) . ?
S4 C7 1.737(6) . ?
S5 C10 1.731(6) . ?
S6 C11 1.721(7) . ?
S7 C14 1.722(7) . ?
S8 C15 1.720(6) . ?
S9 C18 1.730(7) . ?
S10 C19 1.728(6) . ?
S11 C22 1.729(7) . ?
S12 C23 1.736(6) . ?
S13 C26 1.737(6) . ?
S14 C27 1.718(7) . ?
S15 C30 1.730(7) . ?
S16 C31 1.718(7) . ?
S17 C34 1.721(7) . ?
S18 C35 1.711(6) . ?
S19 C38 1.722(7) . ?
S20 C39 1.733(6) . ?
S21 C42 1.725(6) . ?
S22 C43 1.728(6) . ?
S23 C46 1.727(6) . ?
S24 C47 1.721(7) . ?
N1 C1 1.135(9) . ?
N2 C4 1.144(8) . ?
N3 C5 1.126(9) . ?
N4 C8 1.146(9) . ?
N5 C9 1.154(9) . ?
N6 C12 1.144(9) . ?
N7 C13 1.142(9) . ?
N8 C16 1.142(9) . ?
N9 C17 1.154(9) . ?
N10 C20 1.154(9) . ?
N11 C21 1.132(9) . ?
N12 C24 1.144(9) . ?
N13 C25 1.134(8) . ?
N14 C28 1.146(9) . ?
N15 C29 1.148(9) . ?
N16 C32 1.137(10) . ?
N17 C33 1.125(9) . ?
N18 C36 1.141(8) . ?
N19 C37 1.156(9) . ?
N20 C40 1.141(9) . ?
N21 C41 1.152(8) . ?
N22 C44 1.152(9) . ?
N23 C45 1.140(8) . ?
N24 C48 1.143(9) . ?
N25 C53 1.352(8) . ?
N25 C49 1.363(8) . ?
N25 C54 1.501(8) . ?
N26 C69 1.336(9) . ?
N26 C65 1.353(9) . ?
N26 C70 1.497(8) . ?
N27 C85 1.349(8) . ?
N27 C81 1.356(8) . ?
N27 C86 1.500(8) . ?
N28 C101 1.274(10) . ?
N28 C97 1.338(9) . ?
N28 C102 1.521(9) . ?
N29 C113 1.347(9) . ?
N29 C117 1.345(8) . ?
N29 C118 1.495(8) . ?
N30 C129 1.339(8) . ?
N30 C133 1.361(9) . ?
N30 C134 1.490(9) . ?
C1 C2 1.457(9) . ?
C2 C3 1.354(9) . ?
C3 C4 1.442(8) . ?
C5 C6 1.456(9) . ?
C6 C7 1.354(9) . ?
C7 C8 1.439(9) . ?
C9 C10 1.441(9) . ?
C10 C11 1.350(9) . ?
C11 C12 1.444(9) . ?
C13 C14 1.443(9) . ?
C14 C15 1.365(9) . ?
C15 C16 1.434(9) . ?
C17 C18 1.445(9) . ?
C18 C19 1.331(9) . ?
C19 C20 1.445(9) . ?
C21 C22 1.443(9) . ?
C22 C23 1.344(9) . ?
C23 C24 1.440(9) . ?
C25 C26 1.436(9) . ?
C26 C27 1.349(9) . ?
C27 C28 1.450(9) . ?
C29 C30 1.447(9) . ?
C30 C31 1.349(10) . ?
C31 C32 1.446(10) . ?
C33 C34 1.444(9) . ?
C34 C35 1.354(9) . ?
C35 C36 1.450(9) . ?
C37 C38 1.435(9) . ?
C38 C39 1.360(9) . ?
C39 C40 1.433(8) . ?
C41 C42 1.437(9) . ?
C42 C43 1.345(9) . ?
C43 C44 1.446(9) . ?
C45 C46 1.436(8) . ?
C46 C47 1.371(9) . ?
C47 C48 1.431(9) . ?
C49 C50 1.360(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(9) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.513(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.378(9) . ?
C55 C60 1.402(9) . ?
C56 C57 1.399(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.388(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.389(9) . ?
C58 C61 1.539(8) . ?
C59 C60 1.384(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C64 1.537(8) . ?
C61 C63 1.542(9) . ?
C61 C62 1.538(9) . ?
C62 H62A 0.9802 . ?
C62 H62B 0.9802 . ?
C62 H62C 0.9802 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9801 . ?
C64 H64B 0.9801 . ?
C64 H64C 0.9801 . ?
C65 C66 1.378(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.375(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.396(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.360(10) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.517(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.380(9) . ?
C71 C76 1.400(9) . ?
C72 C73 1.387(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.381(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.389(8) . ?
C74 C77 1.526(8) . ?
C75 C76 1.395(9) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.538(8) . ?
C77 C79 1.546(8) . ?
C77 C80 1.558(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9801 . ?
C79 H79B 0.9801 . ?
C79 H79C 0.9801 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.361(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.367(10) . ?
C82 H82 0.9500 . ?
C83 C84 1.392(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.370(9) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C87 1.499(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.392(9) . ?
C87 C92 1.397(9) . ?
C88 C89 1.401(10) . ?
C88 H88 0.9500 . ?
C89 C90 1.377(9) . ?
C89 H89 0.9500 . ?
C90 C91 1.407(9) . ?
C90 C93 1.537(9) . ?
C91 C92 1.387(9) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C95 1.525(11) . ?
C93 C94 1.536(9) . ?
C93 C96 1.543(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.354(10) . ?
C97 H97 0.9500 . ?
C98 C99 1.414(12) . ?
C98 H98 0.9500 . ?
C99 C100 1.430(13) . ?
C99 H99 0.9500 . ?
C100 C101 1.363(12) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 C103 1.537(11) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 C104 1.340(11) . ?
C103 C108 1.417(11) . ?
C104 C105 1.377(11) . ?
C104 H104 0.9500 . ?
C105 C106 1.413(9) . ?
C105 H105 0.9500 . ?
C106 C107 1.370(9) . ?
C106 C109 1.538(9) . ?
C107 C108 1.408(11) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.531(9) . ?
C109 C112 1.535(9) . ?
C109 C111 1.541(9) . ?
C110 H11A 0.9801 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9801 . ?
C111 H11E 0.9801 . ?
C111 H11F 0.9801 . ?
C112 H11G 0.9802 . ?
C112 H11H 0.9802 . ?
C112 H11I 0.9802 . ?
C113 C114 1.365(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.380(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.402(9) . ?
C115 H115 0.9500 . ?
C116 C117 1.371(9) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 C119 1.514(9) . ?
C118 H11J 0.9900 . ?
C118 H11K 0.9900 . ?
C119 C120 1.381(9) . ?
C119 C124 1.405(9) . ?
C120 C121 1.386(9) . ?
C120 H120 0.9500 . ?
C121 C122 1.399(8) . ?
C121 H121 0.9500 . ?
C122 C123 1.399(9) . ?
C122 C125 1.526(8) . ?
C123 C124 1.385(9) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 C126 1.531(9) . ?
C125 C127 1.530(8) . ?
C125 C128 1.550(8) . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C127 H12D 0.9801 . ?
C127 H12E 0.9802 . ?
C127 H12F 0.9801 . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C128 H12I 0.9800 . ?
C129 C130 1.375(9) . ?
C129 H129 0.9500 . ?
C130 C131 1.386(9) . ?
C130 H130 0.9500 . ?
C131 C132 1.386(10) . ?
C131 H131 0.9500 . ?
C132 C133 1.366(10) . ?
C132 H132 0.9500 . ?
C133 H133 0.9500 . ?
C134 C135 1.505(10) . ?
C134 H13A 0.9900 . ?
C134 H13B 0.9900 . ?
C135 C140 1.381(10) . ?
C135 C136 1.404(9) . ?
C136 C137 1.384(9) . ?
C136 H136 0.9500 . ?
C137 C138 1.393(9) . ?
C137 H137 0.9500 . ?
C138 C139 1.395(9) . ?
C138 C141 1.537(9) . ?
C139 C140 1.383(10) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C141 C143 1.541(8) . ?
C141 C144 1.544(8) . ?
C141 C142 1.547(8) . ?
C142 H14A 0.9807 . ?
C142 H14B 0.9807 . ?
C142 H14C 0.9807 . ?
C143 H14D 0.9811 . ?
C143 H14E 0.9811 . ?
C143 H14F 0.9811 . ?
C144 H14G 0.9801 . ?
C144 H14H 0.9801 . ?
C144 H14I 0.9801 . ?

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
S1 Ni1 S4 178.57(8) . . ?
S1 Ni1 S3 85.87(7) . . ?
S4 Ni1 S3 92.72(7) . . ?
S1 Ni1 S2 92.43(7) . . ?
S4 Ni1 S2 88.96(7) . . ?
S3 Ni1 S2 175.25(8) . . ?
S8 Ni2 S6 85.83(7) . . ?
S8 Ni2 S7 92.37(7) . . ?
S6 Ni2 S7 177.74(8) . . ?
S8 Ni2 S5 176.75(8) . . ?
S6 Ni2 S5 92.59(7) . . ?
S7 Ni2 S5 89.14(7) . . ?
S9 Ni3 S10 92.59(7) . . ?
S9 Ni3 S12 177.66(8) . . ?
S10 Ni3 S12 87.47(7) . . ?
S9 Ni3 S11 87.37(7) . . ?
S10 Ni3 S11 179.55(9) . . ?
S12 Ni3 S11 92.55(7) . . ?
S16 Ni4 S13 176.44(8) . . ?
S16 Ni4 S15 92.44(8) . . ?
S13 Ni4 S15 87.36(7) . . ?
S16 Ni4 S14 87.59(7) . . ?
S13 Ni4 S14 92.59(7) . . ?
S15 Ni4 S14 179.65(10) . . ?
S20 Ni5 S17 176.13(8) . . ?
S20 Ni5 S18 85.98(7) . . ?
S17 Ni5 S18 92.59(7) . . ?
S20 Ni5 S19 92.94(7) . . ?
S17 Ni5 S19 88.59(7) . . ?
S18 Ni5 S19 178.07(8) . . ?
S21 Ni6 S23 85.12(7) . . ?
S21 Ni6 S24 173.92(8) . . ?
S23 Ni6 S24 92.29(7) . . ?
S21 Ni6 S22 92.65(7) . . ?
S23 Ni6 S22 177.76(8) . . ?
S24 Ni6 S22 89.95(7) . . ?
C2 S1 Ni1 103.3(2) . . ?
C3 S2 Ni1 103.5(2) . . ?
C6 S3 Ni1 103.4(2) . . ?
C7 S4 Ni1 102.6(2) . . ?
C10 S5 Ni2 102.5(2) . . ?
C11 S6 Ni2 103.7(2) . . ?
C14 S7 Ni2 103.4(2) . . ?
C15 S8 Ni2 103.9(2) . . ?
C18 S9 Ni3 103.0(2) . . ?
C19 S10 Ni3 102.9(2) . . ?
C22 S11 Ni3 103.3(2) . . ?
C23 S12 Ni3 102.9(2) . . ?
C26 S13 Ni4 103.3(2) . . ?
C27 S14 Ni4 103.0(2) . . ?
C30 S15 Ni4 102.9(2) . . ?
C31 S16 Ni4 103.9(3) . . ?
C34 S17 Ni5 103.4(2) . . ?
C35 S18 Ni5 102.9(2) . . ?
C38 S19 Ni5 102.6(2) . . ?
C39 S20 Ni5 103.4(2) . . ?
C42 S21 Ni6 103.5(2) . . ?
C43 S22 Ni6 102.3(2) . . ?
C46 S23 Ni6 103.8(2) . . ?
C47 S24 Ni6 104.1(2) . . ?
C53 N25 C49 121.3(6) . . ?
C53 N25 C54 119.7(5) . . ?
C49 N25 C54 119.0(5) . . ?
C69 N26 C65 120.9(6) . . ?
C69 N26 C70 120.3(6) . . ?
C65 N26 C70 118.8(6) . . ?
C85 N27 C81 120.2(6) . . ?
C85 N27 C86 121.1(6) . . ?
C81 N27 C86 118.7(6) . . ?
C101 N28 C97 122.0(7) . . ?
C101 N28 C102 119.8(7) . . ?
C97 N28 C102 118.1(6) . . ?
C113 N29 C117 120.9(6) . . ?
C113 N29 C118 120.3(6) . . ?
C117 N29 C118 118.8(6) . . ?
C129 N30 C133 121.7(6) . . ?
C129 N30 C134 119.6(6) . . ?
C133 N30 C134 118.7(6) . . ?
N1 C1 C2 175.9(7) . . ?
C3 C2 C1 124.1(6) . . ?
C3 C2 S1 120.9(5) . . ?
C1 C2 S1 115.1(5) . . ?
C2 C3 C4 122.3(6) . . ?
C2 C3 S2 119.9(5) . . ?
C4 C3 S2 117.8(5) . . ?
N2 C4 C3 177.6(7) . . ?
N3 C5 C6 178.5(8) . . ?
C7 C6 C5 121.5(6) . . ?
C7 C6 S3 120.3(5) . . ?
C5 C6 S3 118.2(5) . . ?
C6 C7 C8 122.4(6) . . ?
C6 C7 S4 120.8(5) . . ?
C8 C7 S4 116.8(5) . . ?
N4 C8 C7 177.1(7) . . ?
N5 C9 C10 178.6(8) . . ?
C11 C10 C9 121.1(6) . . ?
C11 C10 S5 121.4(5) . . ?
C9 C10 S5 117.6(5) . . ?
C10 C11 C12 122.3(6) . . ?
C10 C11 S6 119.8(5) . . ?
C12 C11 S6 117.9(5) . . ?
N6 C12 C11 177.3(7) . . ?
N7 C13 C14 178.1(8) . . ?
C15 C14 C13 121.6(6) . . ?
C15 C14 S7 120.3(5) . . ?
C13 C14 S7 118.0(5) . . ?
C14 C15 C16 124.0(6) . . ?
C14 C15 S8 120.0(5) . . ?
C16 C15 S8 116.0(5) . . ?
N8 C16 C15 177.0(7) . . ?
N9 C17 C18 178.0(7) . . ?
C19 C18 C17 123.4(6) . . ?
C19 C18 S9 120.6(5) . . ?
C17 C18 S9 116.0(5) . . ?
C18 C19 C20 122.2(6) . . ?
C18 C19 S10 120.9(5) . . ?
C20 C19 S10 116.8(5) . . ?
N10 C20 C19 178.2(7) . . ?
N11 C21 C22 179.4(9) . . ?
C23 C22 C21 122.2(7) . . ?
C23 C22 S11 120.2(5) . . ?
C21 C22 S11 117.6(5) . . ?
C22 C23 C24 122.9(6) . . ?
C22 C23 S12 121.0(5) . . ?
C24 C23 S12 116.0(5) . . ?
N12 C24 C23 178.4(7) . . ?
N13 C25 C26 178.3(7) . . ?
C27 C26 C25 123.1(6) . . ?
C27 C26 S13 120.1(5) . . ?
C25 C26 S13 116.9(5) . . ?
C26 C27 C28 120.8(6) . . ?
C26 C27 S14 121.0(5) . . ?
C28 C27 S14 118.2(5) . . ?
N14 C28 C27 178.3(8) . . ?
N15 C29 C30 179.3(9) . . ?
C31 C30 C29 122.7(7) . . ?
C31 C30 S15 120.6(6) . . ?
C29 C30 S15 116.7(5) . . ?
C30 C31 C32 122.7(7) . . ?
C30 C31 S16 120.1(6) . . ?
C32 C31 S16 117.1(5) . . ?
N16 C32 C31 177.6(8) . . ?
N17 C33 C34 179.1(8) . . ?
C35 C34 C33 122.3(6) . . ?
C35 C34 S17 119.8(5) . . ?
C33 C34 S17 117.9(5) . . ?
C34 C35 C36 121.7(6) . . ?
C34 C35 S18 121.3(5) . . ?
C36 C35 S18 117.0(5) . . ?
N18 C36 C35 179.4(8) . . ?
N19 C37 C38 177.9(8) . . ?
C39 C38 C37 119.4(6) . . ?
C39 C38 S19 121.0(5) . . ?
C37 C38 S19 119.6(5) . . ?
C38 C39 C40 122.4(6) . . ?
C38 C39 S20 120.0(5) . . ?
C40 C39 S20 117.6(5) . . ?
N20 C40 C39 179.1(7) . . ?
N21 C41 C42 178.6(7) . . ?
C43 C42 C41 123.4(6) . . ?
C43 C42 S21 120.0(5) . . ?
C41 C42 S21 116.6(5) . . ?
C42 C43 C44 120.9(6) . . ?
C42 C43 S22 121.5(5) . . ?
C44 C43 S22 117.7(5) . . ?
N22 C44 C43 176.9(7) . . ?
N23 C45 C46 175.5(7) . . ?
C47 C46 C45 124.1(6) . . ?
C47 C46 S23 120.1(5) . . ?
C45 C46 S23 115.8(5) . . ?
C46 C47 C48 121.7(6) . . ?
C46 C47 S24 119.7(5) . . ?
C48 C47 S24 118.6(5) . . ?
N24 C48 C47 179.0(7) . . ?
C50 C49 N25 119.9(6) . . ?
C50 C49 H49 120.0 . . ?
N25 C49 H49 120.0 . . ?
C49 C50 C51 119.7(6) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 119.4(6) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.3 . . ?
C53 C52 C51 119.6(6) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.4 . . ?
N25 C53 C52 120.0(6) . . ?
N25 C53 H53 119.9 . . ?
C52 C53 H53 120.1 . . ?
N25 C54 C55 111.3(5) . . ?
N25 C54 H54A 109.4 . . ?
C55 C54 H54A 109.3 . . ?
N25 C54 H54B 109.4 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C60 118.3(6) . . ?
C56 C55 C54 121.1(6) . . ?
C60 C55 C54 120.6(6) . . ?
C55 C56 C57 120.8(6) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C58 C57 C56 121.5(6) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C59 116.9(6) . . ?
C57 C58 C61 122.6(6) . . ?
C59 C58 C61 120.5(5) . . ?
C60 C59 C58 122.5(6) . . ?
C60 C59 H59 118.8 . . ?
C58 C59 H59 118.7 . . ?
C59 C60 C55 120.0(6) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C58 C61 C64 108.5(5) . . ?
C58 C61 C63 110.0(5) . . ?
C64 C61 C63 108.5(5) . . ?
C58 C61 C62 113.0(5) . . ?
C64 C61 C62 108.8(5) . . ?
C63 C61 C62 107.9(5) . . ?
C61 C62 H62A 110.0 . . ?
C61 C62 H62B 109.0 . . ?
H62A C62 H62B 109.4 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.6 . . ?
C61 C63 H63B 109.2 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.7 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.4 . . ?
C61 C64 H64B 109.4 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.6 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N26 C65 C66 120.2(7) . . ?
N26 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C67 C66 C65 118.9(7) . . ?
C67 C66 H66 120.7 . . ?
C65 C66 H66 120.4 . . ?
C66 C67 C68 120.0(8) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 120.1 . . ?
C69 C68 C67 118.6(8) . . ?
C69 C68 H68 120.6 . . ?
C67 C68 H68 120.8 . . ?
N26 C69 C68 121.4(7) . . ?
N26 C69 H69 119.3 . . ?
C68 C69 H69 119.2 . . ?
N26 C70 C71 111.6(5) . . ?
N26 C70 H70A 109.5 . . ?
C71 C70 H70A 109.0 . . ?
N26 C70 H70B 109.3 . . ?
C71 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
C72 C71 C76 118.4(6) . . ?
C72 C71 C70 122.1(6) . . ?
C76 C71 C70 119.6(6) . . ?
C71 C72 C73 121.0(6) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.4 . . ?
C74 C73 C72 121.6(6) . . ?
C74 C73 H73 119.1 . . ?
C72 C73 H73 119.4 . . ?
C73 C74 C75 117.5(6) . . ?
C73 C74 C77 123.2(5) . . ?
C75 C74 C77 119.2(6) . . ?
C74 C75 C76 121.6(6) . . ?
C74 C75 H75 119.0 . . ?
C76 C75 H75 119.4 . . ?
C75 C76 C71 119.9(6) . . ?
C75 C76 H76 120.2 . . ?
C71 C76 H76 120.0 . . ?
C74 C77 C78 112.7(5) . . ?
C74 C77 C79 111.5(5) . . ?
C78 C77 C79 107.9(5) . . ?
C74 C77 C80 108.3(5) . . ?
C78 C77 C80 107.7(5) . . ?
C79 C77 C80 108.5(5) . . ?
C77 C78 H78A 109.4 . . ?
C77 C78 H78B 109.3 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.7 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.6 . . ?
C77 C79 H79B 109.3 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.6 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.4 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N27 C81 C82 120.4(6) . . ?
N27 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C81 C82 C83 120.6(7) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 H82 119.8 . . ?
C82 C83 C84 118.7(7) . . ?
C82 C83 H83 120.6 . . ?
C84 C83 H83 120.7 . . ?
C85 C84 C83 119.5(7) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.3 . . ?
N27 C85 C84 120.6(6) . . ?
N27 C85 H85 119.6 . . ?
C84 C85 H85 119.8 . . ?
C87 C86 N27 111.5(5) . . ?
C87 C86 H86A 109.4 . . ?
N27 C86 H86A 109.6 . . ?
C87 C86 H86B 109.1 . . ?
N27 C86 H86B 109.2 . . ?
H86A C86 H86B 108.0 . . ?
C88 C87 C92 118.9(6) . . ?
C88 C87 C86 120.6(6) . . ?
C92 C87 C86 120.4(6) . . ?
C87 C88 C89 120.5(7) . . ?
C87 C88 H88 119.7 . . ?
C89 C88 H88 119.8 . . ?
C90 C89 C88 121.1(7) . . ?
C90 C89 H89 119.2 . . ?
C88 C89 H89 119.6 . . ?
C89 C90 C91 118.0(6) . . ?
C89 C90 C93 122.1(6) . . ?
C91 C90 C93 119.8(6) . . ?
C92 C91 C90 121.5(6) . . ?
C92 C91 H91 119.5 . . ?
C90 C91 H91 119.0 . . ?
C91 C92 C87 119.9(7) . . ?
C91 C92 H92 120.0 . . ?
C87 C92 H92 120.1 . . ?
C95 C93 C90 112.9(6) . . ?
C95 C93 C94 108.4(6) . . ?
C90 C93 C94 108.2(6) . . ?
C95 C93 C96 109.3(6) . . ?
C90 C93 C96 110.5(6) . . ?
C94 C93 C96 107.3(6) . . ?
C93 C94 H94A 109.3 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.6 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.1 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.7 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.2 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.7 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N28 C97 C98 121.6(7) . . ?
N28 C97 H97 119.1 . . ?
C98 C97 H97 119.3 . . ?
C97 C98 C99 118.7(8) . . ?
C97 C98 H98 120.6 . . ?
C99 C98 H98 120.8 . . ?
C98 C99 C100 116.8(9) . . ?
C98 C99 H99 121.8 . . ?
C100 C99 H99 121.5 . . ?
C101 C100 C99 118.8(9) . . ?
C101 C100 H100 120.4 . . ?
C99 C100 H100 120.9 . . ?
N28 C101 C100 122.1(9) . . ?
N28 C101 H101 118.8 . . ?
C100 C101 H101 119.0 . . ?
N28 C102 C103 112.3(6) . . ?
N28 C102 H10A 109.2 . . ?
C103 C102 H10A 109.2 . . ?
N28 C102 H10B 109.1 . . ?
C103 C102 H10B 109.0 . . ?
H10A C102 H10B 107.9 . . ?
C104 C103 C108 121.6(8) . . ?
C104 C103 C102 120.4(7) . . ?
C108 C103 C102 118.0(7) . . ?
C103 C104 C105 120.5(8) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 H104 119.9 . . ?
C104 C105 C106 120.3(7) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 119.7 . . ?
C107 C106 C105 118.9(6) . . ?
C107 C106 C109 123.4(6) . . ?
C105 C106 C109 117.7(6) . . ?
C106 C107 C108 121.2(7) . . ?
C106 C107 H107 119.2 . . ?
C108 C107 H107 119.6 . . ?
C107 C108 C103 117.5(8) . . ?
C107 C108 H108 121.3 . . ?
C103 C108 H108 121.2 . . ?
C106 C109 C110 108.6(6) . . ?
C106 C109 C112 111.8(6) . . ?
C110 C109 C112 108.8(6) . . ?
C106 C109 C111 110.3(6) . . ?
C110 C109 C111 109.9(6) . . ?
C112 C109 C111 107.4(6) . . ?
C109 C110 H11A 109.8 . . ?
C109 C110 H11B 109.2 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.8 . . ?
C109 C111 H11E 109.3 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.4 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H11G 109.4 . . ?
C109 C112 H11H 109.4 . . ?
H11G C112 H11H 109.5 . . ?
C109 C112 H11I 109.6 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
N29 C113 C114 120.5(7) . . ?
N29 C113 H113 119.8 . . ?
C114 C113 H113 119.7 . . ?
C113 C114 C115 119.9(7) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 119.9 . . ?
C114 C115 C116 119.0(7) . . ?
C114 C115 H115 120.6 . . ?
C116 C115 H115 120.4 . . ?
C117 C116 C115 118.7(7) . . ?
C117 C116 H116 120.7 . . ?
C115 C116 H116 120.6 . . ?
N29 C117 C116 121.0(6) . . ?
N29 C117 H117 119.6 . . ?
C116 C117 H117 119.5 . . ?
N29 C118 C119 110.6(5) . . ?
N29 C118 H11J 109.7 . . ?
C119 C118 H11J 109.4 . . ?
N29 C118 H11K 109.5 . . ?
C119 C118 H11K 109.5 . . ?
H11J C118 H11K 108.1 . . ?
C120 C119 C124 118.9(6) . . ?
C120 C119 C118 120.2(6) . . ?
C124 C119 C118 120.9(6) . . ?
C119 C120 C121 121.0(7) . . ?
C119 C120 H120 119.3 . . ?
C121 C120 H120 119.7 . . ?
C120 C121 C122 121.1(6) . . ?
C120 C121 H121 119.5 . . ?
C122 C121 H121 119.4 . . ?
C121 C122 C123 117.5(6) . . ?
C121 C122 C125 123.0(6) . . ?
C123 C122 C125 119.4(5) . . ?
C124 C123 C122 121.6(6) . . ?
C124 C123 H123 119.2 . . ?
C122 C123 H123 119.1 . . ?
C123 C124 C119 119.9(6) . . ?
C123 C124 H124 120.2 . . ?
C119 C124 H124 119.9 . . ?
C122 C125 C126 112.5(5) . . ?
C122 C125 C127 111.1(5) . . ?
C126 C125 C127 108.1(5) . . ?
C122 C125 C128 107.6(5) . . ?
C126 C125 C128 109.1(5) . . ?
C127 C125 C128 108.4(5) . . ?
C125 C126 H12A 109.6 . . ?
C125 C126 H12B 109.3 . . ?
H12A C126 H12B 109.5 . . ?
C125 C126 H12C 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C125 C127 H12D 109.6 . . ?
C125 C127 H12E 109.7 . . ?
H12D C127 H12E 109.5 . . ?
C125 C127 H12F 109.2 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C125 C128 H12G 109.1 . . ?
C125 C128 H12H 109.8 . . ?
H12G C128 H12H 109.5 . . ?
C125 C128 H12I 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
N30 C129 C130 120.2(6) . . ?
N30 C129 H129 119.7 . . ?
C130 C129 H129 120.1 . . ?
C129 C130 C131 119.6(7) . . ?
C129 C130 H130 120.1 . . ?
C131 C130 H130 120.3 . . ?
C132 C131 C130 118.7(7) . . ?
C132 C131 H131 120.8 . . ?
C130 C131 H131 120.6 . . ?
C133 C132 C131 120.5(7) . . ?
C133 C132 H132 119.8 . . ?
C131 C132 H132 119.6 . . ?
N30 C133 C132 119.2(7) . . ?
N30 C133 H133 120.1 . . ?
C132 C133 H133 120.7 . . ?
C135 C134 N30 112.0(6) . . ?
C135 C134 H13A 109.1 . . ?
N30 C134 H13A 109.1 . . ?
C135 C134 H13B 109.2 . . ?
N30 C134 H13B 109.4 . . ?
H13A C134 H13B 108.0 . . ?
C140 C135 C136 118.0(7) . . ?
C140 C135 C134 121.8(7) . . ?
C136 C135 C134 120.3(6) . . ?
C137 C136 C135 120.0(6) . . ?
C137 C136 H136 120.0 . . ?
C135 C136 H136 120.0 . . ?
C136 C137 C138 122.2(6) . . ?
C136 C137 H137 119.1 . . ?
C138 C137 H137 118.8 . . ?
C137 C138 C139 117.2(6) . . ?
C137 C138 C141 120.8(6) . . ?
C139 C138 C141 122.0(6) . . ?
C140 C139 C138 121.0(6) . . ?
C140 C139 H139 119.7 . . ?
C138 C139 H139 119.4 . . ?
C139 C140 C135 121.8(7) . . ?
C139 C140 H140 119.2 . . ?
C135 C140 H140 119.0 . . ?
C138 C141 C143 110.6(5) . . ?
C138 C141 C144 111.4(5) . . ?
C143 C141 C144 107.4(5) . . ?
C138 C141 C142 109.0(5) . . ?
C143 C141 C142 109.2(5) . . ?
C144 C141 C142 109.2(5) . . ?
C141 C142 H14A 109.6 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.4 . . ?
C141 C142 H14C 109.6 . . ?
H14A C142 H14C 109.4 . . ?
H14B C142 H14C 109.4 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.7 . . ?
H14D C143 H14E 109.4 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.4 . . ?
H14E C143 H14F 109.4 . . ?
C141 C144 H14G 109.6 . . ?
C141 C144 H14H 109.4 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.4 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 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
S4 Ni1 S1 C2 -163(3) . . . . ?
S3 Ni1 S1 C2 -172.5(2) . . . . ?
S2 Ni1 S1 C2 3.0(2) . . . . ?
S1 Ni1 S2 C3 -2.4(2) . . . . ?
S4 Ni1 S2 C3 177.3(2) . . . . ?
S3 Ni1 S2 C3 66.6(10) . . . . ?
S1 Ni1 S3 C6 176.2(2) . . . . ?
S4 Ni1 S3 C6 -3.5(2) . . . . ?
S2 Ni1 S3 C6 107.0(10) . . . . ?
S1 Ni1 S4 C7 -7(3) . . . . ?
S3 Ni1 S4 C7 2.5(2) . . . . ?
S2 Ni1 S4 C7 -173.0(2) . . . . ?
S8 Ni2 S5 C10 58.0(15) . . . . ?
S6 Ni2 S5 C10 -2.8(2) . . . . ?
S7 Ni2 S5 C10 175.8(2) . . . . ?
S8 Ni2 S6 C11 -174.0(2) . . . . ?
S7 Ni2 S6 C11 -137(2) . . . . ?
S5 Ni2 S6 C11 3.2(2) . . . . ?
S8 Ni2 S7 C14 1.4(2) . . . . ?
S6 Ni2 S7 C14 -36(2) . . . . ?
S5 Ni2 S7 C14 -175.7(2) . . . . ?
S6 Ni2 S8 C15 176.9(2) . . . . ?
S7 Ni2 S8 C15 -1.7(2) . . . . ?
S5 Ni2 S8 C15 115.9(14) . . . . ?
S10 Ni3 S9 C18 0.1(2) . . . . ?
S12 Ni3 S9 C18 -91(2) . . . . ?
S11 Ni3 S9 C18 -179.5(2) . . . . ?
S9 Ni3 S10 C19 0.4(2) . . . . ?
S12 Ni3 S10 C19 178.1(2) . . . . ?
S11 Ni3 S10 C19 84(13) . . . . ?
S9 Ni3 S11 C22 176.4(2) . . . . ?
S10 Ni3 S11 C22 92(13) . . . . ?
S12 Ni3 S11 C22 -1.2(2) . . . . ?
S9 Ni3 S12 C23 -87(2) . . . . ?
S10 Ni3 S12 C23 -178.6(2) . . . . ?
S11 Ni3 S12 C23 0.9(2) . . . . ?
S16 Ni4 S13 C26 91.1(14) . . . . ?
S15 Ni4 S13 C26 178.0(2) . . . . ?
S14 Ni4 S13 C26 -1.7(2) . . . . ?
S16 Ni4 S14 C27 -174.1(2) . . . . ?
S13 Ni4 S14 C27 2.3(2) . . . . ?
S15 Ni4 S14 C27 -80(18) . . . . ?
S16 Ni4 S15 C30 0.8(2) . . . . ?
S13 Ni4 S15 C30 -175.6(2) . . . . ?
S14 Ni4 S15 C30 -93(18) . . . . ?
S13 Ni4 S16 C31 85.2(14) . . . . ?
S15 Ni4 S16 C31 -1.5(3) . . . . ?
S14 Ni4 S16 C31 178.1(3) . . . . ?
S20 Ni5 S17 C34 -68.9(13) . . . . ?
S18 Ni5 S17 C34 -0.7(2) . . . . ?
S19 Ni5 S17 C34 177.7(2) . . . . ?
S20 Ni5 S18 C35 177.2(2) . . . . ?
S17 Ni5 S18 C35 0.8(2) . . . . ?
S19 Ni5 S18 C35 -127(3) . . . . ?
S20 Ni5 S19 C38 -1.5(2) . . . . ?
S17 Ni5 S19 C38 175.0(2) . . . . ?
S18 Ni5 S19 C38 -57(3) . . . . ?
S17 Ni5 S20 C39 -112.2(12) . . . . ?
S18 Ni5 S20 C39 179.4(2) . . . . ?
S19 Ni5 S20 C39 1.0(2) . . . . ?
S23 Ni6 S21 C42 178.7(2) . . . . ?
S24 Ni6 S21 C42 113.7(8) . . . . ?
S22 Ni6 S21 C42 -1.6(2) . . . . ?
S21 Ni6 S22 C43 2.6(2) . . . . ?
S23 Ni6 S22 C43 9(2) . . . . ?
S24 Ni6 S22 C43 -171.9(2) . . . . ?
S21 Ni6 S23 C46 -173.5(2) . . . . ?
S24 Ni6 S23 C46 1.0(2) . . . . ?
S22 Ni6 S23 C46 180(100) . . . . ?
S21 Ni6 S24 C47 63.5(8) . . . . ?
S23 Ni6 S24 C47 -1.2(2) . . . . ?
S22 Ni6 S24 C47 178.9(2) . . . . ?
N1 C1 C2 C3 151(10) . . . . ?
N1 C1 C2 S1 -27(10) . . . . ?
Ni1 S1 C2 C3 -3.4(6) . . . . ?
Ni1 S1 C2 C1 174.9(4) . . . . ?
C1 C2 C3 C4 4.7(10) . . . . ?
S1 C2 C3 C4 -177.1(5) . . . . ?
C1 C2 C3 S2 -176.5(5) . . . . ?
S1 C2 C3 S2 1.7(8) . . . . ?
Ni1 S2 C3 C2 0.9(6) . . . . ?
Ni1 S2 C3 C4 179.8(4) . . . . ?
C2 C3 C4 N2 83(18) . . . . ?
S2 C3 C4 N2 -96(18) . . . . ?
N3 C5 C6 C7 -121(28) . . . . ?
N3 C5 C6 S3 58(29) . . . . ?
Ni1 S3 C6 C7 4.2(6) . . . . ?
Ni1 S3 C6 C5 -174.4(4) . . . . ?
C5 C6 C7 C8 -4.0(10) . . . . ?
S3 C6 C7 C8 177.5(5) . . . . ?
C5 C6 C7 S4 176.0(5) . . . . ?
S3 C6 C7 S4 -2.5(8) . . . . ?
Ni1 S4 C7 C6 -0.6(6) . . . . ?
Ni1 S4 C7 C8 179.4(4) . . . . ?
C6 C7 C8 N4 -131(15) . . . . ?
S4 C7 C8 N4 49(16) . . . . ?
N5 C9 C10 C11 55(31) . . . . ?
N5 C9 C10 S5 -125(31) . . . . ?
Ni2 S5 C10 C11 1.7(6) . . . . ?
Ni2 S5 C10 C9 -178.7(5) . . . . ?
C9 C10 C11 C12 3.2(10) . . . . ?
S5 C10 C11 C12 -177.2(5) . . . . ?
C9 C10 C11 S6 -178.6(5) . . . . ?
S5 C10 C11 S6 1.0(8) . . . . ?
Ni2 S6 C11 C10 -3.1(6) . . . . ?
Ni2 S6 C11 C12 175.2(4) . . . . ?
C10 C11 C12 N6 127(15) . . . . ?
S6 C11 C12 N6 -52(16) . . . . ?
N7 C13 C14 C15 -77(24) . . . . ?
N7 C13 C14 S7 102(24) . . . . ?
Ni2 S7 C14 C15 -0.6(6) . . . . ?
Ni2 S7 C14 C13 -179.6(5) . . . . ?
C13 C14 C15 C16 -3.8(10) . . . . ?
S7 C14 C15 C16 177.3(5) . . . . ?
C13 C14 C15 S8 178.0(5) . . . . ?
S7 C14 C15 S8 -0.9(8) . . . . ?
Ni2 S8 C15 C14 1.9(6) . . . . ?
Ni2 S8 C15 C16 -176.5(4) . . . . ?
C14 C15 C16 N8 -136(15) . . . . ?
S8 C15 C16 N8 42(15) . . . . ?
N9 C17 C18 C19 163(22) . . . . ?
N9 C17 C18 S9 -16(23) . . . . ?
Ni3 S9 C18 C19 -0.8(6) . . . . ?
Ni3 S9 C18 C17 179.0(4) . . . . ?
C17 C18 C19 C20 -1.5(10) . . . . ?
S9 C18 C19 C20 178.3(5) . . . . ?
C17 C18 C19 S10 -178.4(5) . . . . ?
S9 C18 C19 S10 1.3(8) . . . . ?
Ni3 S10 C19 C18 -1.1(6) . . . . ?
Ni3 S10 C19 C20 -178.2(4) . . . . ?
C18 C19 C20 N10 103(25) . . . . ?
S10 C19 C20 N10 -80(25) . . . . ?
N11 C21 C22 C23 -102(100) . . . . ?
N11 C21 C22 S11 75(100) . . . . ?
Ni3 S11 C22 C23 1.4(6) . . . . ?
Ni3 S11 C22 C21 -175.6(5) . . . . ?
C21 C22 C23 C24 -3.5(11) . . . . ?
S11 C22 C23 C24 179.7(5) . . . . ?
C21 C22 C23 S12 176.1(5) . . . . ?
S11 C22 C23 S12 -0.7(8) . . . . ?
Ni3 S12 C23 C22 -0.4(6) . . . . ?
Ni3 S12 C23 C24 179.3(4) . . . . ?
C22 C23 C24 N12 -98(29) . . . . ?
S12 C23 C24 N12 83(29) . . . . ?
N13 C25 C26 C27 101(26) . . . . ?
N13 C25 C26 S13 -78(26) . . . . ?
Ni4 S13 C26 C27 0.5(6) . . . . ?
Ni4 S13 C26 C25 179.6(4) . . . . ?
C25 C26 C27 C28 4.3(10) . . . . ?
S13 C26 C27 C28 -176.6(5) . . . . ?
C25 C26 C27 S14 -177.4(5) . . . . ?
S13 C26 C27 S14 1.6(8) . . . . ?
Ni4 S14 C27 C26 -2.8(6) . . . . ?
Ni4 S14 C27 C28 175.5(5) . . . . ?
C26 C27 C28 N14 85(28) . . . . ?
S14 C27 C28 N14 -93(28) . . . . ?
N15 C29 C30 C31 -108(78) . . . . ?
N15 C29 C30 S15 74(78) . . . . ?
Ni4 S15 C30 C31 0.3(6) . . . . ?
Ni4 S15 C30 C29 178.2(5) . . . . ?
C29 C30 C31 C32 -0.8(11) . . . . ?
S15 C30 C31 C32 177.0(5) . . . . ?
C29 C30 C31 S16 -179.5(5) . . . . ?
S15 C30 C31 S16 -1.7(9) . . . . ?
Ni4 S16 C31 C30 2.2(6) . . . . ?
Ni4 S16 C31 C32 -176.6(5) . . . . ?
C30 C31 C32 N16 -157(20) . . . . ?
S16 C31 C32 N16 22(21) . . . . ?
N17 C33 C34 C35 -160(100) . . . . ?
N17 C33 C34 S17 21(48) . . . . ?
Ni5 S17 C34 C35 0.5(6) . . . . ?
Ni5 S17 C34 C33 179.6(5) . . . . ?
C33 C34 C35 C36 0.6(10) . . . . ?
S17 C34 C35 C36 179.6(5) . . . . ?
C33 C34 C35 S18 -178.8(5) . . . . ?
S17 C34 C35 S18 0.2(8) . . . . ?
Ni5 S18 C35 C34 -0.8(6) . . . . ?
Ni5 S18 C35 C36 179.8(4) . . . . ?
C34 C35 C36 N18 -163(100) . . . . ?
S18 C35 C36 N18 16(96) . . . . ?
N19 C37 C38 C39 -42(21) . . . . ?
N19 C37 C38 S19 138(20) . . . . ?
Ni5 S19 C38 C39 1.8(6) . . . . ?
Ni5 S19 C38 C37 -177.7(5) . . . . ?
C37 C38 C39 C40 0.3(9) . . . . ?
S19 C38 C39 C40 -179.2(5) . . . . ?
C37 C38 C39 S20 178.4(5) . . . . ?
S19 C38 C39 S20 -1.1(8) . . . . ?
Ni5 S20 C39 C38 -0.2(6) . . . . ?
Ni5 S20 C39 C40 178.0(4) . . . . ?
C38 C39 C40 N20 4(51) . . . . ?
S20 C39 C40 N20 -174(100) . . . . ?
N21 C41 C42 C43 176(100) . . . . ?
N21 C41 C42 S21 -7(32) . . . . ?
Ni6 S21 C42 C43 -0.2(6) . . . . ?
Ni6 S21 C42 C41 -177.0(4) . . . . ?
C41 C42 C43 C44 -0.1(10) . . . . ?
S21 C42 C43 C44 -176.6(5) . . . . ?
C41 C42 C43 S22 179.3(5) . . . . ?
S21 C42 C43 S22 2.7(8) . . . . ?
Ni6 S22 C43 C42 -3.6(6) . . . . ?
Ni6 S22 C43 C44 175.7(4) . . . . ?
C42 C43 C44 N22 32(13) . . . . ?
S22 C43 C44 N22 -147(13) . . . . ?
N23 C45 C46 C47 161(9) . . . . ?
N23 C45 C46 S23 -16(9) . . . . ?
Ni6 S23 C46 C47 -0.5(6) . . . . ?
Ni6 S23 C46 C45 176.8(4) . . . . ?
C45 C46 C47 C48 0.9(10) . . . . ?
S23 C46 C47 C48 177.9(5) . . . . ?
C45 C46 C47 S24 -177.6(5) . . . . ?
S23 C46 C47 S24 -0.5(8) . . . . ?
Ni6 S24 C47 C46 1.2(6) . . . . ?
Ni6 S24 C47 C48 -177.2(5) . . . . ?
C46 C47 C48 N24 -90(45) . . . . ?
S24 C47 C48 N24 89(45) . . . . ?
C53 N25 C49 C50 -0.6(10) . . . . ?
C54 N25 C49 C50 179.4(6) . . . . ?
N25 C49 C50 C51 -0.2(10) . . . . ?
C49 C50 C51 C52 0.1(10) . . . . ?
C50 C51 C52 C53 0.7(10) . . . . ?
C49 N25 C53 C52 1.4(10) . . . . ?
C54 N25 C53 C52 -178.6(6) . . . . ?
C51 C52 C53 N25 -1.4(10) . . . . ?
C53 N25 C54 C55 -110.5(7) . . . . ?
C49 N25 C54 C55 69.6(7) . . . . ?
N25 C54 C55 C56 83.8(7) . . . . ?
N25 C54 C55 C60 -97.1(7) . . . . ?
C60 C55 C56 C57 1.2(9) . . . . ?
C54 C55 C56 C57 -179.7(6) . . . . ?
C55 C56 C57 C58 0.2(10) . . . . ?
C56 C57 C58 C59 -1.1(9) . . . . ?
C56 C57 C58 C61 177.2(6) . . . . ?
C57 C58 C59 C60 0.7(9) . . . . ?
C61 C58 C59 C60 -177.6(6) . . . . ?
C58 C59 C60 C55 0.6(10) . . . . ?
C56 C55 C60 C59 -1.5(9) . . . . ?
C54 C55 C60 C59 179.3(6) . . . . ?
C57 C58 C61 C64 -116.4(6) . . . . ?
C59 C58 C61 C64 61.9(7) . . . . ?
C57 C58 C61 C63 125.1(6) . . . . ?
C59 C58 C61 C63 -56.6(8) . . . . ?
C57 C58 C61 C62 4.4(8) . . . . ?
C59 C58 C61 C62 -177.3(6) . . . . ?
C69 N26 C65 C66 -0.4(10) . . . . ?
C70 N26 C65 C66 180.0(6) . . . . ?
N26 C65 C66 C67 0.8(11) . . . . ?
C65 C66 C67 C68 -0.7(12) . . . . ?
C66 C67 C68 C69 0.2(12) . . . . ?
C65 N26 C69 C68 -0.2(11) . . . . ?
C70 N26 C69 C68 179.5(7) . . . . ?
C67 C68 C69 N26 0.2(12) . . . . ?
C69 N26 C70 C71 86.7(7) . . . . ?
C65 N26 C70 C71 -93.6(7) . . . . ?
N26 C70 C71 C72 75.5(8) . . . . ?
N26 C70 C71 C76 -105.4(7) . . . . ?
C76 C71 C72 C73 0.8(10) . . . . ?
C70 C71 C72 C73 179.9(6) . . . . ?
C71 C72 C73 C74 0.3(10) . . . . ?
C72 C73 C74 C75 -2.1(9) . . . . ?
C72 C73 C74 C77 176.5(6) . . . . ?
C73 C74 C75 C76 2.9(9) . . . . ?
C77 C74 C75 C76 -175.7(6) . . . . ?
C74 C75 C76 C71 -1.9(10) . . . . ?
C72 C71 C76 C75 0.0(10) . . . . ?
C70 C71 C76 C75 -179.1(6) . . . . ?
C73 C74 C77 C78 1.9(9) . . . . ?
C75 C74 C77 C78 -179.6(5) . . . . ?
C73 C74 C77 C79 123.5(6) . . . . ?
C75 C74 C77 C79 -58.0(8) . . . . ?
C73 C74 C77 C80 -117.2(7) . . . . ?
C75 C74 C77 C80 61.3(7) . . . . ?
C85 N27 C81 C82 0.6(10) . . . . ?
C86 N27 C81 C82 -178.0(6) . . . . ?
N27 C81 C82 C83 -1.6(11) . . . . ?
C81 C82 C83 C84 2.3(11) . . . . ?
C82 C83 C84 C85 -2.0(11) . . . . ?
C81 N27 C85 C84 -0.4(10) . . . . ?
C86 N27 C85 C84 178.3(6) . . . . ?
C83 C84 C85 N27 1.0(11) . . . . ?
C85 N27 C86 C87 -98.9(7) . . . . ?
C81 N27 C86 C87 79.8(8) . . . . ?
N27 C86 C87 C88 86.1(8) . . . . ?
N27 C86 C87 C92 -92.9(8) . . . . ?
C92 C87 C88 C89 0.9(10) . . . . ?
C86 C87 C88 C89 -178.2(6) . . . . ?
C87 C88 C89 C90 0.0(10) . . . . ?
C88 C89 C90 C91 -0.9(10) . . . . ?
C88 C89 C90 C93 176.0(6) . . . . ?
C89 C90 C91 C92 0.9(10) . . . . ?
C93 C90 C91 C92 -176.1(6) . . . . ?
C90 C91 C92 C87 0.0(10) . . . . ?
C88 C87 C92 C91 -0.9(10) . . . . ?
C86 C87 C92 C91 178.2(6) . . . . ?
C89 C90 C93 C95 12.6(9) . . . . ?
C91 C90 C93 C95 -170.5(6) . . . . ?
C89 C90 C93 C94 -107.4(7) . . . . ?
C91 C90 C93 C94 69.4(8) . . . . ?
C89 C90 C93 C96 135.3(7) . . . . ?
C91 C90 C93 C96 -47.8(8) . . . . ?
C101 N28 C97 C98 1.2(12) . . . . ?
C102 N28 C97 C98 179.5(7) . . . . ?
N28 C97 C98 C99 -0.2(12) . . . . ?
C97 C98 C99 C100 -0.8(13) . . . . ?
C98 C99 C100 C101 0.9(14) . . . . ?
C97 N28 C101 C100 -1.1(13) . . . . ?
C102 N28 C101 C100 -179.4(8) . . . . ?
C99 C100 C101 N28 0.0(14) . . . . ?
C101 N28 C102 C103 -97.5(9) . . . . ?
C97 N28 C102 C103 84.2(8) . . . . ?
N28 C102 C103 C104 -112.9(8) . . . . ?
N28 C102 C103 C108 65.1(10) . . . . ?
C108 C103 C104 C105 2.2(13) . . . . ?
C102 C103 C104 C105 -179.8(7) . . . . ?
C103 C104 C105 C106 -2.3(12) . . . . ?
C104 C105 C106 C107 1.8(11) . . . . ?
C104 C105 C106 C109 -175.2(7) . . . . ?
C105 C106 C107 C108 -1.5(11) . . . . ?
C109 C106 C107 C108 175.4(7) . . . . ?
C106 C107 C108 C103 1.4(11) . . . . ?
C104 C103 C108 C107 -1.8(12) . . . . ?
C102 C103 C108 C107 -179.7(7) . . . . ?
C107 C106 C109 C110 -111.7(7) . . . . ?
C105 C106 C109 C110 65.1(8) . . . . ?
C107 C106 C109 C112 8.3(9) . . . . ?
C105 C106 C109 C112 -174.8(6) . . . . ?
C107 C106 C109 C111 127.7(7) . . . . ?
C105 C106 C109 C111 -55.4(8) . . . . ?
C117 N29 C113 C114 1.2(10) . . . . ?
C118 N29 C113 C114 -178.9(6) . . . . ?
N29 C113 C114 C115 -0.4(11) . . . . ?
C113 C114 C115 C116 0.0(11) . . . . ?
C114 C115 C116 C117 -0.5(11) . . . . ?
C113 N29 C117 C116 -1.7(10) . . . . ?
C118 N29 C117 C116 178.4(6) . . . . ?
C115 C116 C117 N29 1.3(10) . . . . ?
C113 N29 C118 C119 96.1(7) . . . . ?
C117 N29 C118 C119 -84.0(7) . . . . ?
N29 C118 C119 C120 94.1(7) . . . . ?
N29 C118 C119 C124 -85.3(8) . . . . ?
C124 C119 C120 C121 1.8(10) . . . . ?
C118 C119 C120 C121 -177.6(6) . . . . ?
C119 C120 C121 C122 0.1(10) . . . . ?
C120 C121 C122 C123 -2.1(9) . . . . ?
C120 C121 C122 C125 175.6(6) . . . . ?
C121 C122 C123 C124 2.1(9) . . . . ?
C125 C122 C123 C124 -175.6(6) . . . . ?
C122 C123 C124 C119 -0.2(10) . . . . ?
C120 C119 C124 C123 -1.7(10) . . . . ?
C118 C119 C124 C123 177.7(6) . . . . ?
C121 C122 C125 C126 8.5(8) . . . . ?
C123 C122 C125 C126 -173.9(6) . . . . ?
C121 C122 C125 C127 129.8(6) . . . . ?
C123 C122 C125 C127 -52.6(7) . . . . ?
C121 C122 C125 C128 -111.8(6) . . . . ?
C123 C122 C125 C128 65.9(7) . . . . ?
C133 N30 C129 C130 1.6(10) . . . . ?
C134 N30 C129 C130 -178.6(6) . . . . ?
N30 C129 C130 C131 -2.3(10) . . . . ?
C129 C130 C131 C132 0.8(11) . . . . ?
C130 C131 C132 C133 1.4(11) . . . . ?
C129 N30 C133 C132 0.7(11) . . . . ?
C134 N30 C133 C132 -179.1(7) . . . . ?
C131 C132 C133 N30 -2.2(12) . . . . ?
C129 N30 C134 C135 65.9(8) . . . . ?
C133 N30 C134 C135 -114.3(7) . . . . ?
N30 C134 C135 C140 79.8(9) . . . . ?
N30 C134 C135 C136 -99.4(8) . . . . ?
C140 C135 C136 C137 0.5(10) . . . . ?
C134 C135 C136 C137 179.7(7) . . . . ?
C135 C136 C137 C138 0.1(10) . . . . ?
C136 C137 C138 C139 -0.5(10) . . . . ?
C136 C137 C138 C141 -178.5(6) . . . . ?
C137 C138 C139 C140 0.4(10) . . . . ?
C141 C138 C139 C140 178.3(6) . . . . ?
C138 C139 C140 C135 0.2(11) . . . . ?
C136 C135 C140 C139 -0.6(11) . . . . ?
C134 C135 C140 C139 -179.9(7) . . . . ?
C137 C138 C141 C143 -34.4(8) . . . . ?
C139 C138 C141 C143 147.7(6) . . . . ?
C137 C138 C141 C144 -153.8(6) . . . . ?
C139 C138 C141 C144 28.3(8) . . . . ?
C137 C138 C141 C142 85.7(7) . . . . ?
C139 C138 C141 C142 -92.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        71.78
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.112
_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_1
_database_code_depnum_ccdc_archive 'CCDC 1039175'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 N5 Ni S4'
_chemical_formula_weight         565.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   12.5675(4)
_cell_length_b                   24.0765(7)
_cell_length_c                   26.6120(8)
_cell_angle_alpha                74.500(3)
_cell_angle_beta                 78.987(3)
_cell_angle_gamma                83.749(3)
_cell_volume                     7602.3(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3492.0
_exptl_absorpt_coefficient_mu    4.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            50422
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         70.78
_reflns_number_total             28645
_reflns_number_gt                22708
_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)+(0.0885P)²+0.1654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         28645
_refine_ls_number_parameters     1855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          1.438
_refine_ls_shift/su_mean         0.135

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 0.82405(4) 0.89042(2) 0.009597(19) 0.01232(12) Uani 1 1 d . . .
Ni2 Ni 0.82407(4) 0.78256(2) 0.161453(19) 0.01401(12) Uani 1 1 d . . .
Ni3 Ni 0.50570(4) 0.55112(2) 0.177638(19) 0.01415(12) Uani 1 1 d . . .
Ni4 Ni 0.47366(4) 0.44437(2) 0.32966(2) 0.01538(12) Uani 1 1 d . . .
Ni5 Ni 0.17084(4) 0.21118(2) 0.341362(19) 0.01375(12) Uani 1 1 d . . .
Ni6 Ni 0.08101(4) 0.10781(2) 0.504823(19) 0.01281(12) Uani 1 1 d . . .
S1 S 0.90483(6) 0.94068(3) 0.04427(3) 0.01659(16) Uani 1 1 d . . .
S2 S 0.67502(6) 0.89551(3) 0.06392(3) 0.01425(15) Uani 1 1 d . . .
S3 S 0.97859(6) 0.88083(4) -0.03921(3) 0.01779(16) Uani 1 1 d . . .
S4 S 0.74694(6) 0.83933(3) -0.02641(3) 0.01553(15) Uani 1 1 d . . .
S5 S 0.90280(6) 0.83535(3) 0.19532(3) 0.01680(16) Uani 1 1 d . . .
S6 S 0.67299(6) 0.78977(3) 0.21345(3) 0.01748(16) Uani 1 1 d . . .
S7 S 0.97165(6) 0.77568(3) 0.10696(3) 0.01808(16) Uani 1 1 d . . .
S8 S 0.73957(6) 0.73425(4) 0.12658(3) 0.01907(16) Uani 1 1 d . . .
S9 S 0.60101(6) 0.59228(3) 0.21437(3) 0.01727(16) Uani 1 1 d . . .
S10 S 0.36017(6) 0.56352(3) 0.23142(3) 0.01690(16) Uani 1 1 d . . .
S11 S 0.65212(6) 0.53834(4) 0.12419(3) 0.02003(17) Uani 1 1 d . . .
S12 S 0.41203(6) 0.50674(3) 0.14274(3) 0.01662(16) Uani 1 1 d . . .
S13 S 0.57041(6) 0.49151(3) 0.36001(3) 0.01552(15) Uani 1 1 d . . .
S14 S 0.33097(6) 0.45761(4) 0.38532(3) 0.02003(17) Uani 1 1 d . . .
S15 S 0.61529(7) 0.43155(3) 0.27358(3) 0.01894(16) Uani 1 1 d . . .
S16 S 0.37458(7) 0.40196(4) 0.29605(3) 0.02258(17) Uani 1 1 d . . .
S17 S 0.28334(6) 0.24185(4) 0.37743(3) 0.02076(17) Uani 1 1 d . . .
S18 S 0.03463(6) 0.23061(3) 0.39738(3) 0.01599(15) Uani 1 1 d . . .
S19 S 0.30505(6) 0.19321(4) 0.28283(3) 0.01912(16) Uani 1 1 d . . .
S20 S 0.05667(6) 0.17580(3) 0.31004(3) 0.01421(15) Uani 1 1 d . . .
S21 S 0.20179(6) 0.14236(3) 0.53270(3) 0.01631(16) Uani 1 1 d . . .
S22 S -0.04801(6) 0.13187(3) 0.56268(3) 0.01650(16) Uani 1 1 d . . .
S23 S 0.21309(6) 0.08489(3) 0.44890(3) 0.01540(15) Uani 1 1 d . . .
S24 S -0.03627(6) 0.07966(3) 0.46947(3) 0.01693(16) Uani 1 1 d . . .
N1 N 0.8807(2) 1.00374(13) 0.15597(12) 0.0247(6) Uani 1 1 d . . .
N2 N 0.5563(2) 0.95541(12) 0.17884(11) 0.0224(6) Uani 1 1 d . . .
N3 N 1.1189(3) 0.79932(15) -0.13532(12) 0.0341(8) Uani 1 1 d . . .
N4 N 0.8063(3) 0.75471(13) -0.12629(12) 0.0277(7) Uani 1 1 d . . .
N5 N 0.8412(3) 0.92144(13) 0.29610(12) 0.0284(7) Uani 1 1 d . . .
N6 N 0.5360(3) 0.86824(13) 0.31256(11) 0.0275(7) Uani 1 1 d . . .
N7 N 1.0850(2) 0.71332(13) -0.00725(11) 0.0272(7) Uani 1 1 d . . .
N8 N 0.7622(3) 0.66744(14) 0.01655(12) 0.0304(7) Uani 1 1 d . . .
N9 N 0.5847(3) 0.66072(13) 0.32380(12) 0.0266(7) Uani 1 1 d . . .
N10 N 0.2591(2) 0.62428(13) 0.34707(11) 0.0251(6) Uani 1 1 d . . .
N11 N 0.7592(3) 0.46329(16) 0.01807(13) 0.0403(9) Uani 1 1 d . . .
N12 N 0.4371(3) 0.42904(13) 0.03827(12) 0.0286(7) Uani 1 1 d . . .
N13 N 0.5540(2) 0.57288(12) 0.46124(11) 0.0231(6) Uani 1 1 d . . .
N14 N 0.2325(3) 0.53873(14) 0.48810(12) 0.0329(7) Uani 1 1 d . . .
N15 N 0.7057(3) 0.37170(13) 0.15669(11) 0.0279(7) Uani 1 1 d . . .
N16 N 0.3778(3) 0.33666(14) 0.18544(13) 0.0329(7) Uani 1 1 d . . .
N17 N 0.2948(3) 0.30690(15) 0.48729(12) 0.0322(7) Uani 1 1 d . . .
N18 N -0.0368(2) 0.29201(12) 0.51372(11) 0.0249(6) Uani 1 1 d . . .
N19 N 0.3602(3) 0.12083(16) 0.17076(13) 0.0361(8) Uani 1 1 d . . .
N20 N 0.0433(2) 0.10163(12) 0.20589(11) 0.0215(6) Uani 1 1 d . . .
N21 N 0.2376(2) 0.22298(12) 0.62749(11) 0.0231(6) Uani 1 1 d . . .
N22 N -0.0925(3) 0.21559(13) 0.66578(11) 0.0282(7) Uani 1 1 d . . .
N23 N 0.2830(2) 0.03262(12) 0.32995(11) 0.0232(6) Uani 1 1 d . . .
N24 N -0.0590(3) 0.02331(13) 0.35494(12) 0.0277(7) Uani 1 1 d . . .
N25 N 0.1902(2) 0.98811(11) 0.19069(10) 0.0150(5) Uani 1 1 d . . .
N26 N 0.4316(2) 0.67812(11) -0.01512(10) 0.0168(5) Uani 1 1 d . . .
N27 N 0.9048(2) 0.66387(11) 0.35319(10) 0.0189(6) Uani 1 1 d . . .
N28 N 0.0606(2) 0.34829(12) 0.14969(12) 0.0259(7) Uani 1 1 d . . .
N29 N 0.6113(2) 0.32571(11) 0.51508(10) 0.0176(6) Uani 1 1 d . . .
N30 N 0.6278(2) 0.03046(12) 0.29598(10) 0.0201(6) Uani 1 1 d . . .
C1 C 0.8456(2) 0.98151(14) 0.13042(12) 0.0168(6) Uani 1 1 d . . .
C2 C 0.8090(3) 0.95238(13) 0.09654(11) 0.0144(6) Uani 1 1 d . . .
C3 C 0.7073(2) 0.93375(12) 0.10466(11) 0.0116(6) Uani 1 1 d . . .
C4 C 0.6236(3) 0.94516(13) 0.14635(12) 0.0146(6) Uani 1 1 d . . .
C5 C 1.0466(3) 0.81569(15) -0.10971(12) 0.0209(7) Uani 1 1 d . . .
C6 C 0.9552(3) 0.83556(14) -0.07549(11) 0.0168(6) Uani 1 1 d . . .
C7 C 0.8529(3) 0.81843(13) -0.07064(11) 0.0152(6) Uani 1 1 d . . .
C8 C 0.8282(3) 0.78210(13) -0.10131(12) 0.0190(7) Uani 1 1 d . . .
C9 C 0.8229(3) 0.89252(13) 0.27143(13) 0.0202(7) Uani 1 1 d . . .
C10 C 0.7996(3) 0.85513(13) 0.24126(12) 0.0165(6) Uani 1 1 d . . .
C11 C 0.6980(3) 0.83578(13) 0.24880(11) 0.0152(6) Uani 1 1 d . . .
C12 C 0.6085(3) 0.85358(14) 0.28488(12) 0.0195(7) Uani 1 1 d . . .
C13 C 1.0182(3) 0.72473(14) 0.02515(12) 0.0196(7) Uani 1 1 d . . .
C14 C 0.9370(3) 0.73760(13) 0.06668(12) 0.0168(6) Uani 1 1 d . . .
C15 C 0.8343(3) 0.71986(14) 0.07511(12) 0.0186(7) Uani 1 1 d . . .
C16 C 0.7973(3) 0.69025(14) 0.04202(13) 0.0210(7) Uani 1 1 d . . .
C17 C 0.5492(3) 0.63887(14) 0.29794(12) 0.0184(7) Uani 1 1 d . . .
C18 C 0.5086(3) 0.61108(13) 0.26485(11) 0.0159(6) Uani 1 1 d . . .
C19 C 0.4020(3) 0.59824(13) 0.27208(12) 0.0165(6) Uani 1 1 d . . .
C20 C 0.3227(3) 0.61258(13) 0.31401(12) 0.0175(6) Uani 1 1 d . . .
C21 C 0.6939(3) 0.47966(15) 0.04794(13) 0.0262(8) Uani 1 1 d . . .
C22 C 0.6118(3) 0.49895(14) 0.08635(12) 0.0191(7) Uani 1 1 d . . .
C23 C 0.5066(3) 0.48602(13) 0.09395(12) 0.0184(7) Uani 1 1 d . . .
C24 C 0.4690(3) 0.45384(14) 0.06314(13) 0.0216(7) Uani 1 1 d . . .
C25 C 0.5204(3) 0.54721(13) 0.43796(12) 0.0172(6) Uani 1 1 d . . .
C26 C 0.4791(3) 0.51380(13) 0.40934(12) 0.0162(6) Uani 1 1 d . . .
C27 C 0.3746(3) 0.49984(13) 0.41946(12) 0.0164(6) Uani 1 1 d . . .
C28 C 0.2953(3) 0.52101(14) 0.45827(13) 0.0213(7) Uani 1 1 d . . .
C29 C 0.6441(3) 0.38307(14) 0.19081(13) 0.0215(7) Uani 1 1 d . . .
C30 C 0.5682(3) 0.39700(13) 0.23419(12) 0.0189(7) Uani 1 1 d . . .
C31 C 0.4624(3) 0.38444(14) 0.24373(12) 0.0210(7) Uani 1 1 d . . .
C32 C 0.4168(3) 0.35737(15) 0.21118(14) 0.0262(8) Uani 1 1 d . . .
C33 C 0.2536(3) 0.28797(15) 0.46161(13) 0.0231(7) Uani 1 1 d . . .
C34 C 0.2019(3) 0.26483(14) 0.42847(12) 0.0182(6) Uani 1 1 d . . .
C35 C 0.0919(3) 0.25984(13) 0.43716(12) 0.0160(6) Uani 1 1 d . . .
C36 C 0.0207(3) 0.27737(13) 0.48014(12) 0.0188(7) Uani 1 1 d . . .
C37 C 0.3097(3) 0.13885(15) 0.20428(13) 0.0215(7) Uani 1 1 d . . .
C38 C 0.2441(3) 0.15996(13) 0.24677(12) 0.0155(6) Uani 1 1 d . . .
C39 C 0.1355(3) 0.15285(13) 0.25800(11) 0.0145(6) Uani 1 1 d . . .
C40 C 0.0835(2) 0.12458(13) 0.22903(12) 0.0163(6) Uani 1 1 d . . .
C41 C 0.1879(3) 0.19987(13) 0.60806(12) 0.0167(6) Uani 1 1 d . . .
C42 C 0.1290(3) 0.17095(13) 0.58259(11) 0.0141(6) Uani 1 1 d . . .
C43 C 0.0192(3) 0.16657(12) 0.59507(11) 0.0136(6) Uani 1 1 d . . .
C44 C -0.0438(3) 0.19314(14) 0.63481(12) 0.0177(6) Uani 1 1 d . . .
C45 C 0.2217(3) 0.04390(13) 0.36389(12) 0.0172(6) Uani 1 1 d . . .
C46 C 0.1509(3) 0.05942(12) 0.40808(12) 0.0147(6) Uani 1 1 d . . .
C47 C 0.0401(3) 0.05707(12) 0.41703(11) 0.0149(6) Uani 1 1 d . . .
C48 C -0.0152(3) 0.03739(14) 0.38287(13) 0.0205(7) Uani 1 1 d . . .
C49 C 0.2892(3) 0.97542(13) 0.20475(12) 0.0173(6) Uani 1 1 d . . .
H49 H 0.3520 0.9872 0.1794 0.021 Uiso 1 1 calc R . .
C50 C 0.3001(3) 0.94562(14) 0.25540(13) 0.0194(7) Uani 1 1 d . . .
H50 H 0.3701 0.9362 0.2650 0.023 Uiso 1 1 calc R . .
C51 C 0.2072(3) 0.92936(14) 0.29259(12) 0.0207(7) Uani 1 1 d . . .
H51 H 0.2131 0.9092 0.3280 0.025 Uiso 1 1 calc R . .
C52 C 0.1066(3) 0.94304(14) 0.27725(13) 0.0217(7) Uani 1 1 d . . .
H52 H 0.0427 0.9323 0.3022 0.026 Uiso 1 1 calc R . .
C53 C 0.0989(3) 0.97221(13) 0.22586(12) 0.0166(6) Uani 1 1 d . . .
H53 H 0.0298 0.9811 0.2151 0.020 Uiso 1 1 calc R . .
C54 C 0.1812(3) 1.02101(13) 0.13518(12) 0.0209(7) Uani 1 1 d . . .
H54A H 0.2225 1.0561 0.1257 0.025 Uiso 1 1 calc R . .
H54B H 0.1041 1.0333 0.1330 0.025 Uiso 1 1 calc R . .
C55 C 0.2240(3) 0.98520(13) 0.09636(12) 0.0173(6) Uani 1 1 d . . .
C56 C 0.1592(3) 0.94711(14) 0.08721(12) 0.0181(6) Uani 1 1 d . . .
H56 H 0.0866 0.9439 0.1056 0.022 Uiso 1 1 calc R . .
C57 C 0.1984(3) 0.91340(14) 0.05166(12) 0.0188(6) Uani 1 1 d . . .
H57 H 0.1522 0.8877 0.0462 0.023 Uiso 1 1 calc R . .
C58 C 0.3044(2) 0.91693(12) 0.02410(11) 0.0135(6) Uani 1 1 d . . .
C59 C 0.3691(3) 0.95594(13) 0.03336(12) 0.0168(6) Uani 1 1 d . . .
H59 H 0.4417 0.9593 0.0150 0.020 Uiso 1 1 calc R . .
C60 C 0.3304(3) 0.98968(13) 0.06843(12) 0.0200(7) Uani 1 1 d . . .
H60 H 0.3760 1.0159 0.0736 0.024 Uiso 1 1 calc R . .
C61 C 0.3534(3) 0.87852(13) -0.01329(12) 0.0155(6) Uani 1 1 d . . .
C62 C 0.2703(3) 0.84051(15) -0.01983(15) 0.0265(8) Uani 1 1 d . . .
H62A H 0.3048 0.8170 -0.0441 0.040 Uiso 1 1 calc R . .
H62B H 0.2100 0.8649 -0.0343 0.040 Uiso 1 1 calc R . .
H62C H 0.2425 0.8152 0.0147 0.040 Uiso 1 1 calc R . .
C63 C 0.3973(3) 0.91629(15) -0.06821(13) 0.0289(8) Uani 1 1 d . . .
H63A H 0.4377 0.8917 -0.0903 0.043 Uiso 1 1 calc R . .
H63B H 0.4458 0.9437 -0.0646 0.043 Uiso 1 1 calc R . .
H63C H 0.3366 0.9375 -0.0848 0.043 Uiso 1 1 calc R . .
C64 C 0.4471(3) 0.83977(14) 0.00913(13) 0.0215(7) Uani 1 1 d . . .
H64A H 0.4191 0.8144 0.0435 0.032 Uiso 1 1 calc R . .
H64B H 0.5010 0.8638 0.0135 0.032 Uiso 1 1 calc R . .
H64C H 0.4810 0.8163 -0.0153 0.032 Uiso 1 1 calc R . .
C65 C 0.3438(3) 0.68531(15) -0.03870(15) 0.0254(7) Uani 1 1 d . . .
H65 H 0.2786 0.6682 -0.0196 0.030 Uiso 1 1 calc R . .
C66 C 0.3473(3) 0.71715(16) -0.09003(15) 0.0321(9) Uani 1 1 d . . .
H66 H 0.2846 0.7226 -0.1063 0.038 Uiso 1 1 calc R . .
C67 C 0.4422(4) 0.74108(17) -0.11760(14) 0.0372(10) Uani 1 1 d . . .
H67 H 0.4461 0.7628 -0.1533 0.045 Uiso 1 1 calc R . .
C68 C 0.5320(3) 0.73328(16) -0.09295(14) 0.0304(8) Uani 1 1 d . . .
H68 H 0.5980 0.7499 -0.1116 0.036 Uiso 1 1 calc R . .
C69 C 0.5255(3) 0.70152(14) -0.04146(13) 0.0223(7) Uani 1 1 d . . .
H69 H 0.5870 0.6960 -0.0244 0.027 Uiso 1 1 calc R . .
C70 C 0.4256(3) 0.64353(14) 0.04092(13) 0.0247(8) Uani 1 1 d . . .
H70A H 0.4966 0.6223 0.0455 0.030 Uiso 1 1 calc R . .
H70B H 0.3702 0.6148 0.0488 0.030 Uiso 1 1 calc R . .
C71 C 0.3972(3) 0.68095(13) 0.07966(12) 0.0205(7) Uani 1 1 d . . .
C72 C 0.2922(3) 0.70443(14) 0.09088(12) 0.0205(7) Uani 1 1 d . . .
H72 H 0.2371 0.6967 0.0742 0.025 Uiso 1 1 calc R . .
C73 C 0.2665(3) 0.73905(13) 0.12610(12) 0.0171(6) Uani 1 1 d . . .
H73 H 0.1940 0.7546 0.1331 0.021 Uiso 1 1 calc R . .
C74 C 0.3446(3) 0.75144(12) 0.15124(11) 0.0138(6) Uani 1 1 d . . .
C75 C 0.4498(3) 0.72681(13) 0.14024(12) 0.0168(6) Uani 1 1 d . . .
H75 H 0.5047 0.7338 0.1575 0.020 Uiso 1 1 calc R . .
C76 C 0.4757(3) 0.69265(13) 0.10503(12) 0.0184(7) Uani 1 1 d . . .
H76 H 0.5480 0.6769 0.0980 0.022 Uiso 1 1 calc R . .
C77 C 0.3223(3) 0.79263(13) 0.18787(11) 0.0148(6) Uani 1 1 d . . .
C78 C 0.2032(3) 0.81509(13) 0.19559(12) 0.0191(7) Uani 1 1 d . . .
H78A H 0.1930 0.8423 0.2180 0.029 Uiso 1 1 calc R . .
H78B H 0.1571 0.7826 0.2126 0.029 Uiso 1 1 calc R . .
H78C H 0.1830 0.8348 0.1611 0.029 Uiso 1 1 calc R . .
C79 C 0.3503(3) 0.76159(14) 0.24279(12) 0.0244(7) Uani 1 1 d . . .
H79A H 0.3391 0.7888 0.2651 0.037 Uiso 1 1 calc R . .
H79B H 0.4264 0.7468 0.2389 0.037 Uiso 1 1 calc R . .
H79C H 0.3033 0.7294 0.2592 0.037 Uiso 1 1 calc R . .
C80 C 0.3939(3) 0.84410(13) 0.16327(13) 0.0193(7) Uani 1 1 d . . .
H80A H 0.3727 0.8658 0.1295 0.029 Uiso 1 1 calc R . .
H80B H 0.4702 0.8300 0.1572 0.029 Uiso 1 1 calc R . .
H80C H 0.3846 0.8693 0.1874 0.029 Uiso 1 1 calc R . .
C81 C 1.0002(3) 0.65097(14) 0.37136(13) 0.0212(7) Uani 1 1 d . . .
H81 H 1.0650 0.6655 0.3492 0.025 Uiso 1 1 calc R . .
C82 C 1.0042(3) 0.61715(15) 0.42145(13) 0.0230(7) Uani 1 1 d . . .
H82 H 1.0715 0.6076 0.4339 0.028 Uiso 1 1 calc R . .
C83 C 0.9087(3) 0.59705(15) 0.45367(13) 0.0259(8) Uani 1 1 d . . .
H83 H 0.9096 0.5744 0.4888 0.031 Uiso 1 1 calc R . .
C84 C 0.8121(3) 0.61023(15) 0.43421(14) 0.0255(7) Uani 1 1 d . . .
H84 H 0.7464 0.5960 0.4557 0.031 Uiso 1 1 calc R . .
C85 C 0.8112(3) 0.64388(14) 0.38387(13) 0.0212(7) Uani 1 1 d . . .
H85 H 0.7448 0.6532 0.3705 0.025 Uiso 1 1 calc R . .
C86 C 0.9042(3) 0.69929(14) 0.29777(13) 0.0255(8) Uani 1 1 d . . .
H86A H 0.9536 0.7310 0.2899 0.031 Uiso 1 1 calc R . .
H86B H 0.8301 0.7168 0.2944 0.031 Uiso 1 1 calc R . .
C87 C 0.9395(3) 0.66344(13) 0.25816(12) 0.0199(7) Uani 1 1 d . . .
C88 C 0.8649(3) 0.63377(16) 0.24509(14) 0.0280(8) Uani 1 1 d . . .
H88 H 0.7905 0.6369 0.2604 0.034 Uiso 1 1 calc R . .
C89 C 0.8979(3) 0.59943(16) 0.20971(14) 0.0256(8) Uani 1 1 d . . .
H89 H 0.8454 0.5795 0.2011 0.031 Uiso 1 1 calc R . .
C90 C 1.0061(3) 0.59373(13) 0.18672(12) 0.0186(7) Uani 1 1 d . . .
C91 C 1.0803(3) 0.62466(14) 0.19956(12) 0.0207(7) Uani 1 1 d . . .
H91 H 1.1545 0.6222 0.1837 0.025 Uiso 1 1 calc R . .
C92 C 1.0486(3) 0.65874(14) 0.23476(12) 0.0225(7) Uani 1 1 d . . .
H92 H 1.1009 0.6790 0.2431 0.027 Uiso 1 1 calc R . .
C93 C 1.0456(3) 0.55304(14) 0.15022(13) 0.0220(7) Uani 1 1 d . . .
C94 C 1.1103(3) 0.50115(13) 0.18095(13) 0.0228(7) Uani 1 1 d . . .
H94A H 1.0614 0.4790 0.2111 0.034 Uiso 1 1 calc R . .
H94B H 1.1678 0.5151 0.1938 0.034 Uiso 1 1 calc R . .
H94C H 1.1427 0.4764 0.1575 0.034 Uiso 1 1 calc R . .
C95 C 0.9522(4) 0.5308(2) 0.1336(2) 0.0510(13) Uani 1 1 d . . .
H95A H 0.9082 0.5073 0.1649 0.077 Uiso 1 1 calc R . .
H95B H 0.9814 0.5073 0.1087 0.077 Uiso 1 1 calc R . .
H95C H 0.9070 0.5636 0.1167 0.077 Uiso 1 1 calc R . .
C96 C 1.1225(4) 0.58346(16) 0.10091(14) 0.0452(12) Uani 1 1 d . . .
H96A H 1.1474 0.5569 0.0782 0.068 Uiso 1 1 calc R . .
H96B H 1.1852 0.5953 0.1116 0.068 Uiso 1 1 calc R . .
H96C H 1.0841 0.6176 0.0814 0.068 Uiso 1 1 calc R . .
C97 C 0.1519(3) 0.37381(13) 0.12293(13) 0.0205(7) Uani 1 1 d . . .
H97 H 0.2134 0.3692 0.1399 0.025 Uiso 1 1 calc R . .
C98 C 0.1584(3) 0.40629(15) 0.07174(13) 0.0267(8) Uani 1 1 d . . .
H98 H 0.2236 0.4238 0.0531 0.032 Uiso 1 1 calc R . .
C99 C 0.0672(5) 0.41304(19) 0.04776(18) 0.0487(13) Uani 1 1 d . . .
H99 H 0.0682 0.4356 0.0125 0.058 Uiso 1 1 calc R . .
C100 C -0.0267(4) 0.3855(2) 0.0771(2) 0.0514(14) Uani 1 1 d . . .
H100 H -0.0903 0.3894 0.0618 0.062 Uiso 1 1 calc R . .
C101 C -0.0259(3) 0.35343(19) 0.12749(18) 0.0399(10) Uani 1 1 d . . .
H101 H -0.0890 0.3344 0.1470 0.048 Uiso 1 1 calc R . .
C102 C 0.0589(4) 0.31281(15) 0.20529(15) 0.0379(10) Uani 1 1 d . . .
H10A H 0.1304 0.2916 0.2083 0.046 Uiso 1 1 calc R . .
H10B H 0.0034 0.2840 0.2139 0.046 Uiso 1 1 calc R . .
C103 C 0.0342(3) 0.34946(14) 0.24478(14) 0.0293(9) Uani 1 1 d . . .
C104 C 0.1123(3) 0.35542(15) 0.27280(14) 0.0297(9) Uani 1 1 d . . .
H104 H 0.1822 0.3364 0.2671 0.036 Uiso 1 1 calc R . .
C105 C 0.0904(3) 0.38835(15) 0.30872(14) 0.0293(8) Uani 1 1 d . . .
H105 H 0.1448 0.3908 0.3283 0.035 Uiso 1 1 calc R . .
C106 C -0.0100(3) 0.41838(13) 0.31724(12) 0.0180(7) Uani 1 1 d . . .
C107 C -0.0892(3) 0.41256(14) 0.28948(14) 0.0236(7) Uani 1 1 d . . .
H107 H -0.1587 0.4321 0.2950 0.028 Uiso 1 1 calc R . .
C108 C -0.0678(3) 0.37830(15) 0.25342(15) 0.0288(8) Uani 1 1 d . . .
H108 H -0.1227 0.3746 0.2347 0.035 Uiso 1 1 calc R . .
C109 C -0.0265(3) 0.45821(14) 0.35469(12) 0.0192(7) Uani 1 1 d . . .
C110 C 0.0507(3) 0.50778(15) 0.33071(14) 0.0279(8) Uani 1 1 d . . .
H11A H 0.1252 0.4916 0.3231 0.042 Uiso 1 1 calc R . .
H11B H 0.0470 0.5313 0.3560 0.042 Uiso 1 1 calc R . .
H11C H 0.0289 0.5319 0.2979 0.042 Uiso 1 1 calc R . .
C111 C -0.0004(3) 0.42471(16) 0.40921(14) 0.0313(9) Uani 1 1 d . . .
H11D H -0.0485 0.3928 0.4243 0.047 Uiso 1 1 calc R . .
H11E H -0.0114 0.4507 0.4328 0.047 Uiso 1 1 calc R . .
H11F H 0.0754 0.4093 0.4054 0.047 Uiso 1 1 calc R . .
C112 C -0.1433(3) 0.48391(15) 0.36280(14) 0.0245(7) Uani 1 1 d . . .
H11G H -0.1605 0.5078 0.3289 0.037 Uiso 1 1 calc R . .
H11H H -0.1512 0.5078 0.3880 0.037 Uiso 1 1 calc R . .
H11I H -0.1931 0.4527 0.3766 0.037 Uiso 1 1 calc R . .
C113 C 0.7003(3) 0.31610(15) 0.53794(14) 0.0236(7) Uani 1 1 d . . .
H113 H 0.7647 0.3347 0.5197 0.028 Uiso 1 1 calc R . .
C114 C 0.6990(3) 0.27967(16) 0.58738(15) 0.0297(8) Uani 1 1 d . . .
H114 H 0.7622 0.2729 0.6034 0.036 Uiso 1 1 calc R . .
C115 C 0.6049(3) 0.25282(15) 0.61388(13) 0.0270(8) Uani 1 1 d . . .
H115 H 0.6027 0.2276 0.6482 0.032 Uiso 1 1 calc R . .
C116 C 0.5140(3) 0.26320(14) 0.58960(13) 0.0228(7) Uani 1 1 d . . .
H116 H 0.4488 0.2450 0.6071 0.027 Uiso 1 1 calc R . .
C117 C 0.5188(3) 0.29978(13) 0.54023(12) 0.0183(6) Uani 1 1 d . . .
H117 H 0.4567 0.3071 0.5234 0.022 Uiso 1 1 calc R . .
C118 C 0.6146(3) 0.36448(13) 0.46064(12) 0.0253(8) Uani 1 1 d . . .
H11J H 0.6721 0.3920 0.4535 0.030 Uiso 1 1 calc R . .
H11K H 0.5443 0.3870 0.4583 0.030 Uiso 1 1 calc R . .
C119 C 0.6370(3) 0.32996(13) 0.41965(12) 0.0190(7) Uani 1 1 d . . .
C120 C 0.5526(3) 0.31277(14) 0.40185(13) 0.0227(7) Uani 1 1 d . . .
H120 H 0.4799 0.3242 0.4147 0.027 Uiso 1 1 calc R . .
C121 C 0.5718(3) 0.27917(14) 0.36569(12) 0.0184(7) Uani 1 1 d . . .
H121 H 0.5123 0.2678 0.3542 0.022 Uiso 1 1 calc R . .
C122 C 0.6779(2) 0.26180(12) 0.34590(11) 0.0135(6) Uani 1 1 d . . .
C123 C 0.7624(3) 0.28079(13) 0.36301(12) 0.0175(6) Uani 1 1 d . . .
H123 H 0.8353 0.2706 0.3494 0.021 Uiso 1 1 calc R . .
C124 C 0.7431(3) 0.31400(14) 0.39912(12) 0.0208(7) Uani 1 1 d . . .
H124 H 0.8024 0.3261 0.4101 0.025 Uiso 1 1 calc R . .
C125 C 0.7026(3) 0.22121(13) 0.30916(12) 0.0152(6) Uani 1 1 d . . .
C126 C 0.6016(3) 0.20987(16) 0.29010(14) 0.0283(8) Uani 1 1 d . . .
H12A H 0.5482 0.1923 0.3207 0.042 Uiso 1 1 calc R . .
H12B H 0.6218 0.1836 0.2668 0.042 Uiso 1 1 calc R . .
H12C H 0.5700 0.2464 0.2706 0.042 Uiso 1 1 calc R . .
C127 C 0.7866(3) 0.24652(14) 0.26063(12) 0.0224(7) Uani 1 1 d . . .
H12D H 0.8035 0.2196 0.2379 0.034 Uiso 1 1 calc R . .
H12E H 0.8530 0.2526 0.2722 0.034 Uiso 1 1 calc R . .
H12F H 0.7571 0.2835 0.2408 0.034 Uiso 1 1 calc R . .
C128 C 0.7514(3) 0.16322(13) 0.34003(12) 0.0204(7) Uani 1 1 d . . .
H12G H 0.6952 0.1437 0.3680 0.031 Uiso 1 1 calc R . .
H12H H 0.8111 0.1706 0.3558 0.031 Uiso 1 1 calc R . .
H12I H 0.7790 0.1387 0.3158 0.031 Uiso 1 1 calc R . .
C129 C 0.7327(3) 0.04440(13) 0.28287(12) 0.0178(6) Uani 1 1 d . . .
H129 H 0.7802 0.0313 0.3080 0.021 Uiso 1 1 calc R . .
C130 C 0.7705(3) 0.07741(15) 0.23322(13) 0.0217(7) Uani 1 1 d . . .
H130 H 0.8440 0.0873 0.2238 0.026 Uiso 1 1 calc R . .
C131 C 0.7009(3) 0.09594(15) 0.19734(13) 0.0256(7) Uani 1 1 d . . .
H131 H 0.7260 0.1188 0.1629 0.031 Uiso 1 1 calc R . .
C132 C 0.5939(3) 0.08111(18) 0.21160(15) 0.0327(9) Uani 1 1 d . . .
H132 H 0.5452 0.0936 0.1870 0.039 Uiso 1 1 calc R . .
C133 C 0.5592(3) 0.04852(18) 0.26113(15) 0.0305(9) Uani 1 1 d . . .
H133 H 0.4858 0.0384 0.2712 0.037 Uiso 1 1 calc R . .
C134 C 0.5895(4) -0.00563(16) 0.35022(14) 0.0333(9) Uani 1 1 d . . .
H13A H 0.6364 -0.0417 0.3569 0.040 Uiso 1 1 calc R . .
H13B H 0.5145 -0.0162 0.3525 0.040 Uiso 1 1 calc R . .
C135 C 0.5917(3) 0.02589(14) 0.39228(12) 0.0228(7) Uani 1 1 d . . .
C136 C 0.6761(3) 0.01384(13) 0.42135(13) 0.0231(7) Uani 1 1 d . . .
H136 H 0.7324 -0.0144 0.4149 0.028 Uiso 1 1 calc R . .
C137 C 0.6785(3) 0.04265(13) 0.45952(12) 0.0201(7) Uani 1 1 d . . .
H137 H 0.7375 0.0342 0.4786 0.024 Uiso 1 1 calc R . .
C138 C 0.5969(3) 0.08387(13) 0.47097(11) 0.0142(6) Uani 1 1 d . . .
C139 C 0.5130(3) 0.09519(14) 0.44152(12) 0.0202(7) Uani 1 1 d . . .
H139 H 0.4562 0.1230 0.4482 0.024 Uiso 1 1 calc R . .
C140 C 0.5099(3) 0.06705(15) 0.40264(13) 0.0235(7) Uani 1 1 d . . .
H140 H 0.4518 0.0760 0.3831 0.028 Uiso 1 1 calc R . .
C141 C 0.6029(2) 0.11605(13) 0.51281(12) 0.0153(6) Uani 1 1 d . . .
C142 C 0.6720(3) 0.16837(13) 0.48726(12) 0.0189(7) Uani 1 1 d . . .
H14A H 0.6373 0.1951 0.4594 0.028 Uiso 1 1 calc R . .
H14B H 0.7445 0.1553 0.4718 0.028 Uiso 1 1 calc R . .
H14C H 0.6785 0.1881 0.5142 0.028 Uiso 1 1 calc R . .
C143 C 0.6560(3) 0.07627(13) 0.55842(12) 0.0193(7) Uani 1 1 d . . .
H14D H 0.6512 0.0959 0.5867 0.029 Uiso 1 1 calc R . .
H14E H 0.7324 0.0672 0.5452 0.029 Uiso 1 1 calc R . .
H14F H 0.6179 0.0405 0.5723 0.029 Uiso 1 1 calc R . .
C144 C 0.4897(3) 0.13669(15) 0.53639(13) 0.0213(7) Uani 1 1 d . . .
H14G H 0.4584 0.1663 0.5091 0.032 Uiso 1 1 calc R . .
H14H H 0.4950 0.1530 0.5658 0.032 Uiso 1 1 calc R . .
H14I H 0.4431 0.1040 0.5494 0.032 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 S1 2.1375(9) . ?
Ni1 S3 2.1474(9) . ?
Ni1 S4 2.1482(9) . ?
Ni1 S2 2.1501(8) . ?
Ni2 S8 2.1364(10) . ?
Ni2 S7 2.1456(9) . ?
Ni2 S6 2.1455(9) . ?
Ni2 S5 2.1526(9) . ?
Ni3 S10 2.1429(9) . ?
Ni3 S9 2.1437(9) . ?
Ni3 S12 2.1477(9) . ?
Ni3 S11 2.1481(9) . ?
Ni4 S16 2.1410(10) . ?
Ni4 S13 2.1411(9) . ?
Ni4 S15 2.1453(9) . ?
Ni4 S14 2.1505(9) . ?
Ni5 S20 2.1404(9) . ?
Ni5 S17 2.1426(9) . ?
Ni5 S18 2.1436(9) . ?
Ni5 S19 2.1577(9) . ?
Ni6 S23 2.1378(9) . ?
Ni6 S21 2.1403(9) . ?
Ni6 S24 2.1459(9) . ?
Ni6 S22 2.1573(9) . ?
S1 C2 1.720(3) . ?
S2 C3 1.723(3) . ?
S3 C6 1.717(3) . ?
S4 C7 1.727(3) . ?
S5 C10 1.725(3) . ?
S6 C11 1.719(3) . ?
S7 C14 1.723(3) . ?
S8 C15 1.719(3) . ?
S9 C18 1.724(3) . ?
S10 C19 1.715(3) . ?
S11 C22 1.727(3) . ?
S12 C23 1.724(3) . ?
S13 C26 1.731(3) . ?
S14 C27 1.722(3) . ?
S15 C30 1.718(3) . ?
S16 C31 1.720(3) . ?
S17 C34 1.716(3) . ?
S18 C35 1.713(3) . ?
S19 C38 1.724(3) . ?
S20 C39 1.723(3) . ?
S21 C42 1.721(3) . ?
S22 C43 1.724(3) . ?
S23 C46 1.718(3) . ?
S24 C47 1.716(3) . ?
N1 C1 1.142(4) . ?
N2 C4 1.146(4) . ?
N3 C5 1.129(4) . ?
N4 C8 1.139(4) . ?
N5 C9 1.143(5) . ?
N6 C12 1.144(4) . ?
N7 C13 1.151(4) . ?
N8 C16 1.150(5) . ?
N9 C17 1.145(4) . ?
N10 C20 1.143(4) . ?
N11 C21 1.144(5) . ?
N12 C24 1.149(5) . ?
N13 C25 1.143(4) . ?
N14 C28 1.141(5) . ?
N15 C29 1.148(5) . ?
N16 C32 1.150(5) . ?
N17 C33 1.139(5) . ?
N18 C36 1.145(4) . ?
N19 C37 1.147(5) . ?
N20 C40 1.140(4) . ?
N21 C41 1.149(4) . ?
N22 C44 1.148(4) . ?
N23 C45 1.141(4) . ?
N24 C48 1.141(5) . ?
N25 C49 1.348(4) . ?
N25 C53 1.353(4) . ?
N25 C54 1.497(4) . ?
N26 C65 1.343(4) . ?
N26 C69 1.349(4) . ?
N26 C70 1.494(4) . ?
N27 C85 1.353(4) . ?
N27 C81 1.351(4) . ?
N27 C86 1.494(4) . ?
N28 C101 1.312(5) . ?
N28 C97 1.345(4) . ?
N28 C102 1.495(5) . ?
N29 C113 1.343(4) . ?
N29 C117 1.351(4) . ?
N29 C118 1.495(4) . ?
N30 C133 1.341(5) . ?
N30 C129 1.353(4) . ?
N30 C134 1.492(4) . ?
C1 C2 1.443(4) . ?
C2 C3 1.360(5) . ?
C3 C4 1.437(4) . ?
C5 C6 1.446(4) . ?
C6 C7 1.365(5) . ?
C7 C8 1.437(4) . ?
C9 C10 1.441(5) . ?
C10 C11 1.367(5) . ?
C11 C12 1.440(4) . ?
C13 C14 1.429(4) . ?
C14 C15 1.362(5) . ?
C15 C16 1.437(5) . ?
C17 C18 1.430(5) . ?
C18 C19 1.373(5) . ?
C19 C20 1.436(4) . ?
C21 C22 1.439(4) . ?
C22 C23 1.356(5) . ?
C23 C24 1.437(5) . ?
C25 C26 1.437(4) . ?
C26 C27 1.350(5) . ?
C27 C28 1.448(4) . ?
C29 C30 1.439(5) . ?
C30 C31 1.357(5) . ?
C31 C32 1.440(5) . ?
C33 C34 1.439(5) . ?
C34 C35 1.371(5) . ?
C35 C36 1.439(4) . ?
C37 C38 1.441(4) . ?
C38 C39 1.360(4) . ?
C39 C40 1.433(4) . ?
C41 C42 1.432(4) . ?
C42 C43 1.364(4) . ?
C43 C44 1.445(4) . ?
C45 C46 1.441(4) . ?
C46 C47 1.371(5) . ?
C47 C48 1.441(4) . ?
C49 C50 1.372(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.377(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.504(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.386(5) . ?
C55 C60 1.400(5) . ?
C56 C57 1.394(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.404(4) . ?
C58 C61 1.535(4) . ?
C59 C60 1.383(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.523(5) . ?
C61 C64 1.531(4) . ?
C61 C63 1.536(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.371(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.372(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.382(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.371(5) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.513(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.388(5) . ?
C71 C76 1.387(5) . ?
C72 C73 1.386(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.400(4) . ?
C74 C77 1.538(4) . ?
C75 C76 1.378(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.530(4) . ?
C77 C80 1.536(4) . ?
C77 C79 1.541(4) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.371(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.387(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.383(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.369(5) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C87 1.509(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.383(5) . ?
C87 C92 1.400(5) . ?
C88 C89 1.391(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.389(5) . ?
C89 H89 0.9500 . ?
C90 C91 1.396(5) . ?
C90 C93 1.539(4) . ?
C91 C92 1.380(5) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C95 1.522(5) . ?
C93 C96 1.533(5) . ?
C93 C94 1.542(4) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.370(5) . ?
C97 H97 0.9500 . ?
C98 C99 1.389(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.408(7) . ?
C99 H99 0.9500 . ?
C100 C101 1.358(7) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 C103 1.514(5) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 C104 1.381(6) . ?
C103 C108 1.399(5) . ?
C104 C105 1.369(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.396(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.386(5) . ?
C106 C109 1.531(4) . ?
C107 C108 1.396(5) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C112 1.529(4) . ?
C109 C111 1.537(4) . ?
C109 C110 1.543(5) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 C114 1.371(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.385(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.385(5) . ?
C115 H115 0.9500 . ?
C116 C117 1.367(4) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 C119 1.509(4) . ?
C118 H11J 0.9900 . ?
C118 H11K 0.9900 . ?
C119 C120 1.384(5) . ?
C119 C124 1.394(5) . ?
C120 C121 1.387(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.399(4) . ?
C121 H121 0.9500 . ?
C122 C123 1.396(5) . ?
C122 C125 1.528(4) . ?
C123 C124 1.379(4) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 C126 1.529(4) . ?
C125 C127 1.534(4) . ?
C125 C128 1.547(4) . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C128 H12I 0.9800 . ?
C129 C130 1.373(5) . ?
C129 H129 0.9500 . ?
C130 C131 1.372(5) . ?
C130 H130 0.9500 . ?
C131 C132 1.384(5) . ?
C131 H131 0.9500 . ?
C132 C133 1.359(5) . ?
C132 H132 0.9500 . ?
C133 H133 0.9500 . ?
C134 C135 1.516(4) . ?
C134 H13A 0.9900 . ?
C134 H13B 0.9900 . ?
C135 C140 1.389(5) . ?
C135 C136 1.391(5) . ?
C136 C137 1.381(5) . ?
C136 H136 0.9500 . ?
C137 C138 1.397(4) . ?
C137 H137 0.9500 . ?
C138 C139 1.393(4) . ?
C138 C141 1.533(4) . ?
C139 C140 1.388(5) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C141 C144 1.528(4) . ?
C141 C142 1.536(4) . ?
C141 C143 1.544(4) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 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
S1 Ni1 S3 85.78(3) . . ?
S1 Ni1 S4 178.48(4) . . ?
S3 Ni1 S4 92.71(3) . . ?
S1 Ni1 S2 92.55(3) . . ?
S3 Ni1 S2 175.24(4) . . ?
S4 Ni1 S2 88.94(3) . . ?
S8 Ni2 S7 92.37(3) . . ?
S8 Ni2 S6 85.83(3) . . ?
S7 Ni2 S6 177.74(4) . . ?
S8 Ni2 S5 176.74(4) . . ?
S7 Ni2 S5 89.14(4) . . ?
S6 Ni2 S5 92.58(3) . . ?
S10 Ni3 S9 92.64(3) . . ?
S10 Ni3 S12 87.52(3) . . ?
S9 Ni3 S12 177.79(4) . . ?
S10 Ni3 S11 179.60(4) . . ?
S9 Ni3 S11 87.16(4) . . ?
S12 Ni3 S11 92.67(3) . . ?
S16 Ni4 S13 176.58(4) . . ?
S16 Ni4 S15 92.37(4) . . ?
S13 Ni4 S15 87.55(4) . . ?
S16 Ni4 S14 87.36(4) . . ?
S13 Ni4 S14 92.69(3) . . ?
S15 Ni4 S14 179.50(4) . . ?
S20 Ni5 S17 176.12(4) . . ?
S20 Ni5 S18 85.98(3) . . ?
S17 Ni5 S18 92.58(3) . . ?
S20 Ni5 S19 92.90(3) . . ?
S17 Ni5 S19 88.64(4) . . ?
S18 Ni5 S19 178.06(4) . . ?
S23 Ni6 S21 85.25(3) . . ?
S23 Ni6 S24 92.22(3) . . ?
S21 Ni6 S24 174.20(4) . . ?
S23 Ni6 S22 177.90(4) . . ?
S21 Ni6 S22 92.66(3) . . ?
S24 Ni6 S22 89.89(3) . . ?
C2 S1 Ni1 103.38(12) . . ?
C3 S2 Ni1 103.33(11) . . ?
C6 S3 Ni1 103.55(11) . . ?
C7 S4 Ni1 102.78(12) . . ?
C10 S5 Ni2 102.97(12) . . ?
C11 S6 Ni2 103.62(11) . . ?
C14 S7 Ni2 103.53(11) . . ?
C15 S8 Ni2 103.82(13) . . ?
C18 S9 Ni3 103.58(12) . . ?
C19 S10 Ni3 103.52(12) . . ?
C22 S11 Ni3 103.17(12) . . ?
C23 S12 Ni3 103.13(13) . . ?
C26 S13 Ni4 103.18(12) . . ?
C27 S14 Ni4 102.97(12) . . ?
C30 S15 Ni4 103.45(12) . . ?
C31 S16 Ni4 103.51(13) . . ?
C34 S17 Ni5 103.49(12) . . ?
C35 S18 Ni5 103.43(12) . . ?
C38 S19 Ni5 102.42(11) . . ?
C39 S20 Ni5 103.47(11) . . ?
C42 S21 Ni6 103.92(11) . . ?
C43 S22 Ni6 102.51(11) . . ?
C46 S23 Ni6 103.78(11) . . ?
C47 S24 Ni6 104.03(12) . . ?
C49 N25 C53 121.3(3) . . ?
C49 N25 C54 119.2(3) . . ?
C53 N25 C54 119.5(3) . . ?
C65 N26 C69 120.9(3) . . ?
C65 N26 C70 119.8(3) . . ?
C69 N26 C70 119.3(3) . . ?
C85 N27 C81 121.0(3) . . ?
C85 N27 C86 119.9(3) . . ?
C81 N27 C86 119.1(3) . . ?
C101 N28 C97 121.0(4) . . ?
C101 N28 C102 119.9(4) . . ?
C97 N28 C102 119.1(3) . . ?
C113 N29 C117 120.9(3) . . ?
C113 N29 C118 119.9(3) . . ?
C117 N29 C118 119.2(3) . . ?
C133 N30 C129 121.0(3) . . ?
C133 N30 C134 120.4(3) . . ?
C129 N30 C134 118.6(3) . . ?
N1 C1 C2 175.9(3) . . ?
C3 C2 C1 124.0(3) . . ?
C3 C2 S1 120.7(2) . . ?
C1 C2 S1 115.4(2) . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 S2 119.9(2) . . ?
C4 C3 S2 117.9(2) . . ?
N2 C4 C3 178.5(3) . . ?
N3 C5 C6 178.3(4) . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 S3 119.9(2) . . ?
C5 C6 S3 118.1(3) . . ?
C6 C7 C8 122.2(3) . . ?
C6 C7 S4 120.9(2) . . ?
C8 C7 S4 116.9(2) . . ?
N4 C8 C7 177.8(3) . . ?
N5 C9 C10 178.9(3) . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 S5 120.7(3) . . ?
C9 C10 S5 118.5(2) . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 S6 120.0(2) . . ?
C12 C11 S6 117.7(3) . . ?
N6 C12 C11 178.3(4) . . ?
N7 C13 C14 178.1(4) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 S7 120.0(2) . . ?
C13 C14 S7 118.6(3) . . ?
C14 C15 C16 123.6(3) . . ?
C14 C15 S8 120.2(3) . . ?
C16 C15 S8 116.1(3) . . ?
N8 C16 C15 176.4(4) . . ?
N9 C17 C18 178.0(4) . . ?
C19 C18 C17 123.4(3) . . ?
C19 C18 S9 119.7(3) . . ?
C17 C18 S9 116.9(2) . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 S10 120.5(2) . . ?
C20 C19 S10 118.0(3) . . ?
N10 C20 C19 179.4(4) . . ?
N11 C21 C22 178.7(4) . . ?
C23 C22 C21 122.1(3) . . ?
C23 C22 S11 120.3(2) . . ?
C21 C22 S11 117.6(3) . . ?
C22 C23 C24 122.4(3) . . ?
C22 C23 S12 120.6(3) . . ?
C24 C23 S12 117.0(3) . . ?
N12 C24 C23 178.5(3) . . ?
N13 C25 C26 178.8(3) . . ?
C27 C26 C25 123.0(3) . . ?
C27 C26 S13 120.3(3) . . ?
C25 C26 S13 116.8(2) . . ?
C26 C27 C28 121.2(3) . . ?
C26 C27 S14 120.8(2) . . ?
C28 C27 S14 118.0(3) . . ?
N14 C28 C27 178.6(4) . . ?
N15 C29 C30 179.0(4) . . ?
C31 C30 C29 121.9(3) . . ?
C31 C30 S15 120.3(3) . . ?
C29 C30 S15 117.7(3) . . ?
C30 C31 C32 123.2(3) . . ?
C30 C31 S16 120.3(3) . . ?
C32 C31 S16 116.6(3) . . ?
N16 C32 C31 178.0(4) . . ?
N17 C33 C34 179.1(4) . . ?
C35 C34 C33 122.2(3) . . ?
C35 C34 S17 120.1(3) . . ?
C33 C34 S17 117.7(3) . . ?
C34 C35 C36 122.0(3) . . ?
C34 C35 S18 120.4(2) . . ?
C36 C35 S18 117.5(3) . . ?
N18 C36 C35 178.8(4) . . ?
N19 C37 C38 178.2(4) . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 S19 121.2(2) . . ?
C37 C38 S19 119.3(2) . . ?
C38 C39 C40 122.1(3) . . ?
C38 C39 S20 119.9(2) . . ?
C40 C39 S20 117.9(2) . . ?
N20 C40 C39 179.1(3) . . ?
N21 C41 C42 178.2(3) . . ?
C43 C42 C41 123.3(3) . . ?
C43 C42 S21 119.4(2) . . ?
C41 C42 S21 117.3(2) . . ?
C42 C43 C44 120.1(3) . . ?
C42 C43 S22 121.4(2) . . ?
C44 C43 S22 118.5(2) . . ?
N22 C44 C43 178.2(4) . . ?
N23 C45 C46 175.8(4) . . ?
C47 C46 C45 123.8(3) . . ?
C47 C46 S23 120.4(2) . . ?
C45 C46 S23 115.7(2) . . ?
C46 C47 C48 122.0(3) . . ?
C46 C47 S24 119.5(2) . . ?
C48 C47 S24 118.5(2) . . ?
N24 C48 C47 178.1(4) . . ?
N25 C49 C50 120.6(3) . . ?
N25 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C51 119.3(3) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C52 C51 C50 119.1(3) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.4 . . ?
C53 C52 C51 120.1(3) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 120.0 . . ?
N25 C53 C52 119.7(3) . . ?
N25 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
N25 C54 C55 111.7(2) . . ?
N25 C54 H54A 109.3 . . ?
C55 C54 H54A 109.3 . . ?
N25 C54 H54B 109.3 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C60 118.3(3) . . ?
C56 C55 C54 120.9(3) . . ?
C60 C55 C54 120.8(3) . . ?
C55 C56 C57 121.4(3) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C58 C57 C56 120.9(3) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 117.3(3) . . ?
C57 C58 C61 122.9(3) . . ?
C59 C58 C61 119.8(3) . . ?
C60 C59 C58 122.0(3) . . ?
C60 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C59 C60 C55 120.1(3) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 119.9 . . ?
C62 C61 C64 108.8(3) . . ?
C62 C61 C58 112.3(3) . . ?
C64 C61 C58 108.8(2) . . ?
C62 C61 C63 108.0(3) . . ?
C64 C61 C63 109.0(3) . . ?
C58 C61 C63 109.9(2) . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.4 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.4 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.4 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.4 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N26 C65 C66 120.7(4) . . ?
N26 C65 H65 119.6 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C67 119.3(4) . . ?
C65 C66 H66 120.3 . . ?
C67 C66 H66 120.4 . . ?
C66 C67 C68 119.4(3) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C69 C68 C67 119.7(4) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.2 . . ?
N26 C69 C68 119.9(3) . . ?
N26 C69 H69 120.0 . . ?
C68 C69 H69 120.1 . . ?
N26 C70 C71 112.2(3) . . ?
N26 C70 H70A 109.2 . . ?
C71 C70 H70A 109.1 . . ?
N26 C70 H70B 109.2 . . ?
C71 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C72 C71 C76 118.2(3) . . ?
C72 C71 C70 121.1(3) . . ?
C76 C71 C70 120.7(3) . . ?
C73 C72 C71 121.0(3) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C72 C73 C74 121.2(3) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C73 C74 C75 117.3(3) . . ?
C73 C74 C77 123.3(3) . . ?
C75 C74 C77 119.3(3) . . ?
C76 C75 C74 121.6(3) . . ?
C76 C75 H75 119.2 . . ?
C74 C75 H75 119.2 . . ?
C75 C76 C71 120.7(3) . . ?
C75 C76 H76 119.6 . . ?
C71 C76 H76 119.6 . . ?
C78 C77 C80 109.0(2) . . ?
C78 C77 C74 112.1(3) . . ?
C80 C77 C74 108.5(2) . . ?
C78 C77 C79 107.9(2) . . ?
C80 C77 C79 108.9(3) . . ?
C74 C77 C79 110.4(2) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.4 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.4 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N27 C81 C82 120.7(3) . . ?
N27 C81 H81 119.7 . . ?
C82 C81 H81 119.7 . . ?
C81 C82 C83 119.1(3) . . ?
C81 C82 H82 120.5 . . ?
C83 C82 H82 120.5 . . ?
C82 C83 C84 119.4(3) . . ?
C82 C83 H83 120.3 . . ?
C84 C83 H83 120.3 . . ?
C85 C84 C83 119.9(3) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.1 . . ?
N27 C85 C84 119.9(3) . . ?
N27 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
N27 C86 C87 111.7(2) . . ?
N27 C86 H86A 109.3 . . ?
C87 C86 H86A 109.3 . . ?
N27 C86 H86B 109.3 . . ?
C87 C86 H86B 109.3 . . ?
H86A C86 H86B 107.9 . . ?
C88 C87 C92 118.8(3) . . ?
C88 C87 C86 120.6(3) . . ?
C92 C87 C86 120.6(3) . . ?
C87 C88 C89 120.6(3) . . ?
C87 C88 H88 119.7 . . ?
C89 C88 H88 119.7 . . ?
C88 C89 C90 121.2(4) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
C89 C90 C91 117.6(3) . . ?
C89 C90 C93 122.1(3) . . ?
C91 C90 C93 120.2(3) . . ?
C92 C91 C90 121.7(3) . . ?
C92 C91 H91 119.1 . . ?
C90 C91 H91 119.2 . . ?
C91 C92 C87 120.0(3) . . ?
C91 C92 H92 120.0 . . ?
C87 C92 H92 120.0 . . ?
C95 C93 C96 109.6(3) . . ?
C95 C93 C90 112.5(3) . . ?
C96 C93 C90 110.4(3) . . ?
C95 C93 C94 108.8(3) . . ?
C96 C93 C94 107.8(3) . . ?
C90 C93 C94 107.6(3) . . ?
C93 C94 H94A 109.4 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.3 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.6 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N28 C97 C98 121.6(4) . . ?
N28 C97 H97 119.2 . . ?
C98 C97 H97 119.2 . . ?
C97 C98 C99 118.3(4) . . ?
C97 C98 H98 120.8 . . ?
C99 C98 H98 120.9 . . ?
C98 C99 C100 118.3(4) . . ?
C98 C99 H99 120.9 . . ?
C100 C99 H99 120.8 . . ?
C101 C100 C99 119.7(4) . . ?
C101 C100 H100 120.1 . . ?
C99 C100 H100 120.2 . . ?
N28 C101 C100 121.1(4) . . ?
N28 C101 H101 119.4 . . ?
C100 C101 H101 119.5 . . ?
N28 C102 C103 112.1(3) . . ?
N28 C102 H10A 109.1 . . ?
C103 C102 H10A 109.1 . . ?
N28 C102 H10B 109.3 . . ?
C103 C102 H10B 109.3 . . ?
H10A C102 H10B 107.9 . . ?
C104 C103 C108 118.6(3) . . ?
C104 C103 C102 120.6(4) . . ?
C108 C103 C102 120.8(4) . . ?
C105 C104 C103 120.9(3) . . ?
C105 C104 H104 119.5 . . ?
C103 C104 H104 119.6 . . ?
C104 C105 C106 121.4(4) . . ?
C104 C105 H105 119.3 . . ?
C106 C105 H105 119.2 . . ?
C107 C106 C105 118.1(3) . . ?
C107 C106 C109 122.9(3) . . ?
C105 C106 C109 118.9(3) . . ?
C106 C107 C108 120.6(3) . . ?
C106 C107 H107 119.7 . . ?
C108 C107 H107 119.7 . . ?
C107 C108 C103 120.3(4) . . ?
C107 C108 H108 119.9 . . ?
C103 C108 H108 119.9 . . ?
C112 C109 C106 112.0(3) . . ?
C112 C109 C111 107.8(3) . . ?
C106 C109 C111 110.4(3) . . ?
C112 C109 C110 109.0(3) . . ?
C106 C109 C110 108.4(3) . . ?
C111 C109 C110 109.3(3) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.4 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H11G 109.5 . . ?
C109 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C109 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
N29 C113 C114 120.5(3) . . ?
N29 C113 H113 119.7 . . ?
C114 C113 H113 119.8 . . ?
C113 C114 C115 119.6(3) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C114 C115 C116 119.1(3) . . ?
C114 C115 H115 120.5 . . ?
C116 C115 H115 120.5 . . ?
C117 C116 C115 119.4(3) . . ?
C117 C116 H116 120.3 . . ?
C115 C116 H116 120.3 . . ?
N29 C117 C116 120.6(3) . . ?
N29 C117 H117 119.7 . . ?
C116 C117 H117 119.7 . . ?
N29 C118 C119 110.9(2) . . ?
N29 C118 H11J 109.4 . . ?
C119 C118 H11J 109.4 . . ?
N29 C118 H11K 109.5 . . ?
C119 C118 H11K 109.5 . . ?
H11J C118 H11K 108.1 . . ?
C120 C119 C124 118.2(3) . . ?
C120 C119 C118 120.7(3) . . ?
C124 C119 C118 121.0(3) . . ?
C121 C120 C119 121.4(3) . . ?
C121 C120 H120 119.3 . . ?
C119 C120 H120 119.4 . . ?
C120 C121 C122 120.7(3) . . ?
C120 C121 H121 119.7 . . ?
C122 C121 H121 119.6 . . ?
C123 C122 C121 117.4(3) . . ?
C123 C122 C125 120.1(3) . . ?
C121 C122 C125 122.5(3) . . ?
C124 C123 C122 121.8(3) . . ?
C124 C123 H123 119.1 . . ?
C122 C123 H123 119.1 . . ?
C123 C124 C119 120.5(3) . . ?
C123 C124 H124 119.8 . . ?
C119 C124 H124 119.7 . . ?
C122 C125 C126 112.8(3) . . ?
C122 C125 C127 110.1(3) . . ?
C126 C125 C127 108.5(3) . . ?
C122 C125 C128 107.8(2) . . ?
C126 C125 C128 109.0(3) . . ?
C127 C125 C128 108.5(3) . . ?
C125 C126 H12A 109.5 . . ?
C125 C126 H12B 109.5 . . ?
H12A C126 H12B 109.5 . . ?
C125 C126 H12C 109.4 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C125 C127 H12D 109.5 . . ?
C125 C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C125 C127 H12F 109.4 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C125 C128 H12G 109.5 . . ?
C125 C128 H12H 109.4 . . ?
H12G C128 H12H 109.5 . . ?
C125 C128 H12I 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
N30 C129 C130 120.0(3) . . ?
N30 C129 H129 120.1 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 C131 119.3(3) . . ?
C129 C130 H130 120.3 . . ?
C131 C130 H130 120.3 . . ?
C130 C131 C132 119.7(3) . . ?
C130 C131 H131 120.1 . . ?
C132 C131 H131 120.2 . . ?
C133 C132 C131 119.4(3) . . ?
C133 C132 H132 120.4 . . ?
C131 C132 H132 120.3 . . ?
N30 C133 C132 120.6(3) . . ?
N30 C133 H133 119.7 . . ?
C132 C133 H133 119.7 . . ?
N30 C134 C135 111.8(3) . . ?
N30 C134 H13A 109.2 . . ?
C135 C134 H13A 109.3 . . ?
N30 C134 H13B 109.3 . . ?
C135 C134 H13B 109.3 . . ?
H13A C134 H13B 107.9 . . ?
C140 C135 C136 118.8(3) . . ?
C140 C135 C134 121.0(3) . . ?
C136 C135 C134 120.2(3) . . ?
C137 C136 C135 120.4(3) . . ?
C137 C136 H136 119.8 . . ?
C135 C136 H136 119.8 . . ?
C136 C137 C138 122.0(3) . . ?
C136 C137 H137 119.0 . . ?
C138 C137 H137 119.0 . . ?
C139 C138 C137 116.7(3) . . ?
C139 C138 C141 122.4(3) . . ?
C137 C138 C141 120.9(3) . . ?
C140 C139 C138 122.0(3) . . ?
C140 C139 H139 119.0 . . ?
C138 C139 H139 119.0 . . ?
C139 C140 C135 120.1(3) . . ?
C139 C140 H140 119.9 . . ?
C135 C140 H140 119.9 . . ?
C144 C141 C138 111.2(3) . . ?
C144 C141 C142 109.3(3) . . ?
C138 C141 C142 109.3(2) . . ?
C144 C141 C143 108.0(2) . . ?
C138 C141 C143 110.6(2) . . ?
C142 C141 C143 108.5(3) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.4 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 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
S3 Ni1 S1 C2 -172.33(10) . . . . ?
S4 Ni1 S1 C2 -165.4(15) . . . . ?
S2 Ni1 S1 C2 3.21(11) . . . . ?
S1 Ni1 S2 C3 -2.21(10) . . . . ?
S3 Ni1 S2 C3 67.1(5) . . . . ?
S4 Ni1 S2 C3 177.49(10) . . . . ?
S1 Ni1 S3 C6 176.50(11) . . . . ?
S4 Ni1 S3 C6 -3.32(11) . . . . ?
S2 Ni1 S3 C6 106.9(5) . . . . ?
S1 Ni1 S4 C7 -4.7(15) . . . . ?
S3 Ni1 S4 C7 2.28(11) . . . . ?
S2 Ni1 S4 C7 -173.26(10) . . . . ?
S8 Ni2 S5 C10 58.1(7) . . . . ?
S7 Ni2 S5 C10 175.86(11) . . . . ?
S6 Ni2 S5 C10 -2.68(11) . . . . ?
S8 Ni2 S6 C11 -173.81(10) . . . . ?
S7 Ni2 S6 C11 -136.4(10) . . . . ?
S5 Ni2 S6 C11 3.34(10) . . . . ?
S8 Ni2 S7 C14 1.27(11) . . . . ?
S6 Ni2 S7 C14 -36.0(10) . . . . ?
S5 Ni2 S7 C14 -175.85(11) . . . . ?
S7 Ni2 S8 C15 -1.71(11) . . . . ?
S6 Ni2 S8 C15 176.92(11) . . . . ?
S5 Ni2 S8 C15 116.0(7) . . . . ?
S10 Ni3 S9 C18 0.15(11) . . . . ?
S12 Ni3 S9 C18 -93.9(10) . . . . ?
S11 Ni3 S9 C18 -179.50(10) . . . . ?
S9 Ni3 S10 C19 -0.09(11) . . . . ?
S12 Ni3 S10 C19 177.70(10) . . . . ?
S11 Ni3 S10 C19 60(7) . . . . ?
S10 Ni3 S11 C22 116(7) . . . . ?
S9 Ni3 S11 C22 176.14(11) . . . . ?
S12 Ni3 S11 C22 -1.66(11) . . . . ?
S10 Ni3 S12 C23 -178.73(11) . . . . ?
S9 Ni3 S12 C23 -84.6(10) . . . . ?
S11 Ni3 S12 C23 0.91(11) . . . . ?
S16 Ni4 S13 C26 89.4(7) . . . . ?
S15 Ni4 S13 C26 178.19(11) . . . . ?
S14 Ni4 S13 C26 -1.38(11) . . . . ?
S16 Ni4 S14 C27 -174.31(11) . . . . ?
S13 Ni4 S14 C27 2.26(11) . . . . ?
S15 Ni4 S14 C27 -117(5) . . . . ?
S16 Ni4 S15 C30 1.24(11) . . . . ?
S13 Ni4 S15 C30 -175.34(11) . . . . ?
S14 Ni4 S15 C30 -56(5) . . . . ?
S13 Ni4 S16 C31 87.0(7) . . . . ?
S15 Ni4 S16 C31 -1.65(12) . . . . ?
S14 Ni4 S16 C31 177.94(11) . . . . ?
S20 Ni5 S17 C34 -69.1(6) . . . . ?
S18 Ni5 S17 C34 -0.89(11) . . . . ?
S19 Ni5 S17 C34 177.59(11) . . . . ?
S20 Ni5 S18 C35 177.32(10) . . . . ?
S17 Ni5 S18 C35 0.93(11) . . . . ?
S19 Ni5 S18 C35 -127.8(12) . . . . ?
S20 Ni5 S19 C38 -1.39(11) . . . . ?
S17 Ni5 S19 C38 175.04(11) . . . . ?
S18 Ni5 S19 C38 -56.2(12) . . . . ?
S17 Ni5 S20 C39 -112.4(6) . . . . ?
S18 Ni5 S20 C39 179.24(10) . . . . ?
S19 Ni5 S20 C39 0.83(10) . . . . ?
S23 Ni6 S21 C42 178.47(11) . . . . ?
S24 Ni6 S21 C42 114.2(4) . . . . ?
S22 Ni6 S21 C42 -1.81(11) . . . . ?
S23 Ni6 S22 C43 9.8(11) . . . . ?
S21 Ni6 S22 C43 2.22(10) . . . . ?
S24 Ni6 S22 C43 -172.57(10) . . . . ?
S21 Ni6 S23 C46 -173.46(10) . . . . ?
S24 Ni6 S23 C46 1.32(11) . . . . ?
S22 Ni6 S23 C46 179(100) . . . . ?
S23 Ni6 S24 C47 -1.37(11) . . . . ?
S21 Ni6 S24 C47 62.6(4) . . . . ?
S22 Ni6 S24 C47 178.72(11) . . . . ?
N1 C1 C2 C3 161(5) . . . . ?
N1 C1 C2 S1 -17(5) . . . . ?
Ni1 S1 C2 C3 -4.0(3) . . . . ?
Ni1 S1 C2 C1 174.7(2) . . . . ?
C1 C2 C3 C4 4.5(5) . . . . ?
S1 C2 C3 C4 -176.9(2) . . . . ?
C1 C2 C3 S2 -176.0(2) . . . . ?
S1 C2 C3 S2 2.6(3) . . . . ?
Ni1 S2 C3 C2 0.3(2) . . . . ?
Ni1 S2 C3 C4 179.9(2) . . . . ?
C2 C3 C4 N2 88(15) . . . . ?
S2 C3 C4 N2 -92(15) . . . . ?
N3 C5 C6 C7 -107(15) . . . . ?
N3 C5 C6 S3 71(15) . . . . ?
Ni1 S3 C6 C7 4.1(3) . . . . ?
Ni1 S3 C6 C5 -174.5(2) . . . . ?
C5 C6 C7 C8 -3.5(5) . . . . ?
S3 C6 C7 C8 178.0(2) . . . . ?
C5 C6 C7 S4 176.0(2) . . . . ?
S3 C6 C7 S4 -2.6(4) . . . . ?
Ni1 S4 C7 C6 -0.4(3) . . . . ?
Ni1 S4 C7 C8 179.1(2) . . . . ?
C6 C7 C8 N4 -120(10) . . . . ?
S4 C7 C8 N4 61(10) . . . . ?
N5 C9 C10 C11 68(18) . . . . ?
N5 C9 C10 S5 -112(18) . . . . ?
Ni2 S5 C10 C11 1.2(3) . . . . ?
Ni2 S5 C10 C9 -178.7(2) . . . . ?
C9 C10 C11 C12 3.0(5) . . . . ?
S5 C10 C11 C12 -176.9(2) . . . . ?
C9 C10 C11 S6 -178.4(2) . . . . ?
S5 C10 C11 S6 1.6(4) . . . . ?
Ni2 S6 C11 C10 -3.6(3) . . . . ?
Ni2 S6 C11 C12 175.0(2) . . . . ?
C10 C11 C12 N6 121(13) . . . . ?
S6 C11 C12 N6 -57(13) . . . . ?
N7 C13 C14 C15 -110(13) . . . . ?
N7 C13 C14 S7 69(13) . . . . ?
Ni2 S7 C14 C15 -0.4(3) . . . . ?
Ni2 S7 C14 C13 -179.7(2) . . . . ?
C13 C14 C15 C16 -3.7(5) . . . . ?
S7 C14 C15 C16 177.1(2) . . . . ?
C13 C14 C15 S8 178.1(2) . . . . ?
S7 C14 C15 S8 -1.1(4) . . . . ?
Ni2 S8 C15 C14 2.0(3) . . . . ?
Ni2 S8 C15 C16 -176.3(2) . . . . ?
C14 C15 C16 N8 -159(6) . . . . ?
S8 C15 C16 N8 19(6) . . . . ?
N9 C17 C18 C19 168(10) . . . . ?
N9 C17 C18 S9 -11(10) . . . . ?
Ni3 S9 C18 C19 -0.2(3) . . . . ?
Ni3 S9 C18 C17 178.7(2) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
S9 C18 C19 C20 179.3(2) . . . . ?
C17 C18 C19 S10 -178.7(2) . . . . ?
S9 C18 C19 S10 0.1(4) . . . . ?
Ni3 S10 C19 C18 0.0(3) . . . . ?
Ni3 S10 C19 C20 -179.2(2) . . . . ?
C18 C19 C20 N10 123(39) . . . . ?
S10 C19 C20 N10 -58(39) . . . . ?
N11 C21 C22 C23 -78(21) . . . . ?
N11 C21 C22 S11 101(21) . . . . ?
Ni3 S11 C22 C23 2.4(3) . . . . ?
Ni3 S11 C22 C21 -176.2(2) . . . . ?
C21 C22 C23 C24 -2.1(5) . . . . ?
S11 C22 C23 C24 179.4(2) . . . . ?
C21 C22 C23 S12 176.6(2) . . . . ?
S11 C22 C23 S12 -1.9(4) . . . . ?
Ni3 S12 C23 C22 0.3(3) . . . . ?
Ni3 S12 C23 C24 179.1(2) . . . . ?
C22 C23 C24 N12 -129(15) . . . . ?
S12 C23 C24 N12 52(15) . . . . ?
N13 C25 C26 C27 101(17) . . . . ?
N13 C25 C26 S13 -79(18) . . . . ?
Ni4 S13 C26 C27 -0.2(3) . . . . ?
Ni4 S13 C26 C25 179.9(2) . . . . ?
C25 C26 C27 C28 3.8(5) . . . . ?
S13 C26 C27 C28 -176.1(2) . . . . ?
C25 C26 C27 S14 -177.8(2) . . . . ?
S13 C26 C27 S14 2.3(4) . . . . ?
Ni4 S14 C27 C26 -3.1(3) . . . . ?
Ni4 S14 C27 C28 175.4(2) . . . . ?
C26 C27 C28 N14 84(18) . . . . ?
S14 C27 C28 N14 -95(18) . . . . ?
N15 C29 C30 C31 -137(22) . . . . ?
N15 C29 C30 S15 44(23) . . . . ?
Ni4 S15 C30 C31 -0.4(3) . . . . ?
Ni4 S15 C30 C29 178.6(2) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
S15 C30 C31 C32 177.8(2) . . . . ?
C29 C30 C31 S16 -180.0(2) . . . . ?
S15 C30 C31 S16 -1.0(4) . . . . ?
Ni4 S16 C31 C30 1.9(3) . . . . ?
Ni4 S16 C31 C32 -177.0(2) . . . . ?
C30 C31 C32 N16 -146(12) . . . . ?
S16 C31 C32 N16 33(12) . . . . ?
N17 C33 C34 C35 -113(27) . . . . ?
N17 C33 C34 S17 68(27) . . . . ?
Ni5 S17 C34 C35 0.7(3) . . . . ?
Ni5 S17 C34 C33 179.5(2) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
S17 C34 C35 C36 178.6(2) . . . . ?
C33 C34 C35 S18 -178.6(2) . . . . ?
S17 C34 C35 S18 0.1(4) . . . . ?
Ni5 S18 C35 C34 -0.8(3) . . . . ?
Ni5 S18 C35 C36 -179.4(2) . . . . ?
C34 C35 C36 N18 118(20) . . . . ?
S18 C35 C36 N18 -63(20) . . . . ?
N19 C37 C38 C39 -34(12) . . . . ?
N19 C37 C38 S19 146(12) . . . . ?
Ni5 S19 C38 C39 1.9(3) . . . . ?
Ni5 S19 C38 C37 -177.5(2) . . . . ?
C37 C38 C39 C40 0.3(5) . . . . ?
S19 C38 C39 C40 -179.1(2) . . . . ?
C37 C38 C39 S20 177.9(2) . . . . ?
S19 C38 C39 S20 -1.5(4) . . . . ?
Ni5 S20 C39 C38 0.1(3) . . . . ?
Ni5 S20 C39 C40 177.8(2) . . . . ?
C38 C39 C40 N20 32(24) . . . . ?
S20 C39 C40 N20 -145(24) . . . . ?
N21 C41 C42 C43 -169(100) . . . . ?
N21 C41 C42 S21 9(11) . . . . ?
Ni6 S21 C42 C43 0.8(3) . . . . ?
Ni6 S21 C42 C41 -177.5(2) . . . . ?
C41 C42 C43 C44 1.6(4) . . . . ?
S21 C42 C43 C44 -176.5(2) . . . . ?
C41 C42 C43 S22 179.3(2) . . . . ?
S21 C42 C43 S22 1.1(4) . . . . ?
Ni6 S22 C43 C42 -2.4(3) . . . . ?
Ni6 S22 C43 C44 175.3(2) . . . . ?
C42 C43 C44 N22 47(12) . . . . ?
S22 C43 C44 N22 -131(12) . . . . ?
N23 C45 C46 C47 177(100) . . . . ?
N23 C45 C46 S23 0(5) . . . . ?
Ni6 S23 C46 C47 -1.0(3) . . . . ?
Ni6 S23 C46 C45 176.3(2) . . . . ?
C45 C46 C47 C48 1.3(5) . . . . ?
S23 C46 C47 C48 178.4(2) . . . . ?
C45 C46 C47 S24 -177.2(2) . . . . ?
S23 C46 C47 S24 -0.1(4) . . . . ?
Ni6 S24 C47 C46 1.1(3) . . . . ?
Ni6 S24 C47 C48 -177.4(2) . . . . ?
C46 C47 C48 N24 -86(11) . . . . ?
S24 C47 C48 N24 92(11) . . . . ?
C53 N25 C49 C50 0.3(5) . . . . ?
C54 N25 C49 C50 179.6(3) . . . . ?
N25 C49 C50 C51 -1.1(5) . . . . ?
C49 C50 C51 C52 0.9(5) . . . . ?
C50 C51 C52 C53 0.1(5) . . . . ?
C49 N25 C53 C52 0.7(4) . . . . ?
C54 N25 C53 C52 -178.6(3) . . . . ?
C51 C52 C53 N25 -0.9(5) . . . . ?
C49 N25 C54 C55 69.8(4) . . . . ?
C53 N25 C54 C55 -110.9(3) . . . . ?
N25 C54 C55 C56 83.7(4) . . . . ?
N25 C54 C55 C60 -96.5(4) . . . . ?
C60 C55 C56 C57 0.7(5) . . . . ?
C54 C55 C56 C57 -179.5(3) . . . . ?
C55 C56 C57 C58 0.0(5) . . . . ?
C56 C57 C58 C59 -0.5(4) . . . . ?
C56 C57 C58 C61 176.7(3) . . . . ?
C57 C58 C59 C60 0.2(4) . . . . ?
C61 C58 C59 C60 -177.1(3) . . . . ?
C58 C59 C60 C55 0.6(5) . . . . ?
C56 C55 C60 C59 -1.0(5) . . . . ?
C54 C55 C60 C59 179.2(3) . . . . ?
C57 C58 C61 C62 4.7(4) . . . . ?
C59 C58 C61 C62 -178.1(3) . . . . ?
C57 C58 C61 C64 -115.8(3) . . . . ?
C59 C58 C61 C64 61.4(4) . . . . ?
C57 C58 C61 C63 124.9(3) . . . . ?
C59 C58 C61 C63 -57.9(4) . . . . ?
C69 N26 C65 C66 -0.6(5) . . . . ?
C70 N26 C65 C66 179.7(3) . . . . ?
N26 C65 C66 C67 0.9(5) . . . . ?
C65 C66 C67 C68 -0.8(5) . . . . ?
C66 C67 C68 C69 0.4(6) . . . . ?
C65 N26 C69 C68 0.2(5) . . . . ?
C70 N26 C69 C68 179.9(3) . . . . ?
C67 C68 C69 N26 -0.1(5) . . . . ?
C65 N26 C70 C71 -93.8(4) . . . . ?
C69 N26 C70 C71 86.5(4) . . . . ?
N26 C70 C71 C72 74.6(4) . . . . ?
N26 C70 C71 C76 -105.5(4) . . . . ?
C76 C71 C72 C73 0.6(5) . . . . ?
C70 C71 C72 C73 -179.5(3) . . . . ?
C71 C72 C73 C74 0.1(5) . . . . ?
C72 C73 C74 C75 -1.0(4) . . . . ?
C72 C73 C74 C77 176.0(3) . . . . ?
C73 C74 C75 C76 1.4(4) . . . . ?
C77 C74 C75 C76 -175.7(3) . . . . ?
C74 C75 C76 C71 -0.8(5) . . . . ?
C72 C71 C76 C75 -0.2(5) . . . . ?
C70 C71 C76 C75 179.9(3) . . . . ?
C73 C74 C77 C78 3.3(4) . . . . ?
C75 C74 C77 C78 -179.7(3) . . . . ?
C73 C74 C77 C80 -117.1(3) . . . . ?
C75 C74 C77 C80 59.9(3) . . . . ?
C73 C74 C77 C79 123.6(3) . . . . ?
C75 C74 C77 C79 -59.5(4) . . . . ?
C85 N27 C81 C82 0.1(5) . . . . ?
C86 N27 C81 C82 -178.1(3) . . . . ?
N27 C81 C82 C83 -1.0(5) . . . . ?
C81 C82 C83 C84 1.7(5) . . . . ?
C82 C83 C84 C85 -1.3(5) . . . . ?
C81 N27 C85 C84 0.3(5) . . . . ?
C86 N27 C85 C84 178.4(3) . . . . ?
C83 C84 C85 N27 0.4(5) . . . . ?
C85 N27 C86 C87 -98.8(4) . . . . ?
C81 N27 C86 C87 79.4(4) . . . . ?
N27 C86 C87 C88 86.6(4) . . . . ?
N27 C86 C87 C92 -92.1(4) . . . . ?
C92 C87 C88 C89 0.6(5) . . . . ?
C86 C87 C88 C89 -178.2(3) . . . . ?
C87 C88 C89 C90 0.3(5) . . . . ?
C88 C89 C90 C91 -1.3(5) . . . . ?
C88 C89 C90 C93 176.1(3) . . . . ?
C89 C90 C91 C92 1.5(5) . . . . ?
C93 C90 C91 C92 -175.9(3) . . . . ?
C90 C91 C92 C87 -0.7(5) . . . . ?
C88 C87 C92 C91 -0.4(5) . . . . ?
C86 C87 C92 C91 178.4(3) . . . . ?
C89 C90 C93 C95 12.0(5) . . . . ?
C91 C90 C93 C95 -170.7(3) . . . . ?
C89 C90 C93 C96 134.8(4) . . . . ?
C91 C90 C93 C96 -47.9(4) . . . . ?
C89 C90 C93 C94 -107.8(4) . . . . ?
C91 C90 C93 C94 69.5(4) . . . . ?
C101 N28 C97 C98 0.3(5) . . . . ?
C102 N28 C97 C98 179.3(3) . . . . ?
N28 C97 C98 C99 0.7(5) . . . . ?
C97 C98 C99 C100 -0.8(5) . . . . ?
C98 C99 C100 C101 0.0(6) . . . . ?
C97 N28 C101 C100 -1.2(6) . . . . ?
C102 N28 C101 C100 179.8(3) . . . . ?
C99 C100 C101 N28 1.0(6) . . . . ?
C101 N28 C102 C103 -97.1(4) . . . . ?
C97 N28 C102 C103 83.9(4) . . . . ?
N28 C102 C103 C104 -112.7(4) . . . . ?
N28 C102 C103 C108 66.9(4) . . . . ?
C108 C103 C104 C105 0.6(5) . . . . ?
C102 C103 C104 C105 -179.8(3) . . . . ?
C103 C104 C105 C106 -1.9(5) . . . . ?
C104 C105 C106 C107 2.1(5) . . . . ?
C104 C105 C106 C109 -175.2(3) . . . . ?
C105 C106 C107 C108 -1.0(5) . . . . ?
C109 C106 C107 C108 176.1(3) . . . . ?
C106 C107 C108 C103 -0.1(5) . . . . ?
C104 C103 C108 C107 0.4(5) . . . . ?
C102 C103 C108 C107 -179.2(3) . . . . ?
C107 C106 C109 C112 7.3(4) . . . . ?
C105 C106 C109 C112 -175.6(3) . . . . ?
C107 C106 C109 C111 127.3(3) . . . . ?
C105 C106 C109 C111 -55.5(4) . . . . ?
C107 C106 C109 C110 -113.0(3) . . . . ?
C105 C106 C109 C110 64.2(4) . . . . ?
C117 N29 C113 C114 0.0(5) . . . . ?
C118 N29 C113 C114 -178.6(3) . . . . ?
N29 C113 C114 C115 -0.2(5) . . . . ?
C113 C114 C115 C116 0.3(5) . . . . ?
C114 C115 C116 C117 -0.3(5) . . . . ?
C113 N29 C117 C116 0.1(5) . . . . ?
C118 N29 C117 C116 178.7(3) . . . . ?
C115 C116 C117 N29 0.1(5) . . . . ?
C113 N29 C118 C119 96.0(4) . . . . ?
C117 N29 C118 C119 -82.6(4) . . . . ?
N29 C118 C119 C120 93.5(4) . . . . ?
N29 C118 C119 C124 -85.8(4) . . . . ?
C124 C119 C120 C121 1.8(5) . . . . ?
C118 C119 C120 C121 -177.5(3) . . . . ?
C119 C120 C121 C122 -0.3(5) . . . . ?
C120 C121 C122 C123 -1.5(4) . . . . ?
C120 C121 C122 C125 175.5(3) . . . . ?
C121 C122 C123 C124 1.8(4) . . . . ?
C125 C122 C123 C124 -175.3(3) . . . . ?
C122 C123 C124 C119 -0.3(5) . . . . ?
C120 C119 C124 C123 -1.5(5) . . . . ?
C118 C119 C124 C123 177.8(3) . . . . ?
C123 C122 C125 C126 -174.2(3) . . . . ?
C121 C122 C125 C126 8.9(4) . . . . ?
C123 C122 C125 C127 -52.8(4) . . . . ?
C121 C122 C125 C127 130.3(3) . . . . ?
C123 C122 C125 C128 65.5(4) . . . . ?
C121 C122 C125 C128 -111.5(3) . . . . ?
C133 N30 C129 C130 -0.1(5) . . . . ?
C134 N30 C129 C130 179.8(3) . . . . ?
N30 C129 C130 C131 0.0(5) . . . . ?
C129 C130 C131 C132 -0.1(5) . . . . ?
C130 C131 C132 C133 0.3(6) . . . . ?
C129 N30 C133 C132 0.3(5) . . . . ?
C134 N30 C133 C132 -179.6(3) . . . . ?
C131 C132 C133 N30 -0.4(6) . . . . ?
C133 N30 C134 C135 -114.2(4) . . . . ?
C129 N30 C134 C135 65.9(4) . . . . ?
N30 C134 C135 C140 79.2(4) . . . . ?
N30 C134 C135 C136 -100.9(4) . . . . ?
C140 C135 C136 C137 -0.4(5) . . . . ?
C134 C135 C136 C137 179.7(3) . . . . ?
C135 C136 C137 C138 0.9(5) . . . . ?
C136 C137 C138 C139 -0.7(5) . . . . ?
C136 C137 C138 C141 -178.8(3) . . . . ?
C137 C138 C139 C140 0.1(5) . . . . ?
C141 C138 C139 C140 178.1(3) . . . . ?
C138 C139 C140 C135 0.4(5) . . . . ?
C136 C135 C140 C139 -0.3(5) . . . . ?
C134 C135 C140 C139 179.6(3) . . . . ?
C139 C138 C141 C144 27.7(4) . . . . ?
C137 C138 C141 C144 -154.3(3) . . . . ?
C139 C138 C141 C142 -93.0(3) . . . . ?
C137 C138 C141 C142 85.0(3) . . . . ?
C139 C138 C141 C143 147.7(3) . . . . ?
C137 C138 C141 C143 -34.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        70.78
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.149
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1039177'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 N5 Ni S4'
_chemical_formula_weight         565.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   12.5916(5)
_cell_length_b                   24.3127(9)
_cell_length_c                   26.5376(9)
_cell_angle_alpha                74.657(3)
_cell_angle_beta                 79.235(3)
_cell_angle_gamma                84.044(3)
_cell_volume                     7684.0(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3492.0
_exptl_absorpt_coefficient_mu    4.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_T_max  0.523
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            50977
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         70.91
_reflns_number_total             28948
_reflns_number_gt                20818
_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)+(0.1223P)²+5.5321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         28948
_refine_ls_number_parameters     1837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1913
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.049
_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 0.82337(5) 0.89079(3) 0.00899(2) 0.02239(14) Uani 1 1 d . . .
Ni2 Ni 0.82142(5) 0.78340(3) 0.16115(2) 0.02442(15) Uani 1 1 d . . .
Ni3 Ni 0.50273(5) 0.55106(3) 0.17718(2) 0.02484(15) Uani 1 1 d . . .
Ni4 Ni 0.48014(5) 0.44526(3) 0.32845(2) 0.02647(15) Uani 1 1 d . . .
Ni5 Ni 0.17205(5) 0.21223(3) 0.34084(2) 0.02501(15) Uani 1 1 d . . .
Ni6 Ni 0.08497(5) 0.10939(3) 0.50387(2) 0.02369(15) Uani 1 1 d . . .
S1 S 0.90450(7) 0.94007(4) 0.04421(4) 0.0287(2) Uani 1 1 d . . .
S2 S 0.67479(7) 0.89632(4) 0.06296(3) 0.02525(19) Uani 1 1 d . . .
S3 S 0.97711(7) 0.88104(5) -0.03968(4) 0.0310(2) Uani 1 1 d . . .
S4 S 0.74561(7) 0.84052(4) -0.02733(4) 0.0272(2) Uani 1 1 d . . .
S5 S 0.90121(8) 0.83499(4) 0.19555(4) 0.0290(2) Uani 1 1 d . . .
S6 S 0.67126(8) 0.79094(4) 0.21299(4) 0.0301(2) Uani 1 1 d . . .
S7 S 0.96856(8) 0.77631(4) 0.10689(4) 0.0307(2) Uani 1 1 d . . .
S8 S 0.73657(8) 0.73580(5) 0.12598(4) 0.0332(2) Uani 1 1 d . . .
S9 S 0.59663(8) 0.59315(4) 0.21373(4) 0.0298(2) Uani 1 1 d . . .
S10 S 0.35732(8) 0.56331(4) 0.23053(4) 0.0293(2) Uani 1 1 d . . .
S11 S 0.64929(8) 0.53869(5) 0.12429(4) 0.0339(2) Uani 1 1 d . . .
S12 S 0.41106(8) 0.50600(4) 0.14207(4) 0.0287(2) Uani 1 1 d . . .
S13 S 0.57457(8) 0.49225(4) 0.36000(4) 0.0277(2) Uani 1 1 d . . .
S14 S 0.33636(8) 0.45834(5) 0.38297(4) 0.0347(2) Uani 1 1 d . . .
S15 S 0.62222(8) 0.43302(4) 0.27288(4) 0.0317(2) Uani 1 1 d . . .
S16 S 0.38336(9) 0.40170(5) 0.29493(4) 0.0360(2) Uani 1 1 d . . .
S17 S 0.28336(8) 0.24424(5) 0.37652(4) 0.0362(2) Uani 1 1 d . . .
S18 S 0.03596(8) 0.23180(4) 0.39640(4) 0.0287(2) Uani 1 1 d . . .
S19 S 0.30625(8) 0.19372(5) 0.28307(4) 0.0341(2) Uani 1 1 d . . .
S20 S 0.05925(7) 0.17593(4) 0.30958(3) 0.02505(19) Uani 1 1 d . . .
S21 S 0.20448(8) 0.14414(4) 0.53229(4) 0.0292(2) Uani 1 1 d . . .
S22 S -0.04434(8) 0.13362(4) 0.56084(4) 0.0298(2) Uani 1 1 d . . .
S23 S 0.21696(8) 0.08674(4) 0.44812(4) 0.0286(2) Uani 1 1 d . . .
S24 S -0.03138(8) 0.07965(4) 0.46910(4) 0.0304(2) Uani 1 1 d . . .
N1 N 0.8810(3) 1.00235(17) 0.15640(16) 0.0422(9) Uani 1 1 d . . .
N2 N 0.5573(3) 0.95525(16) 0.17795(14) 0.0380(8) Uani 1 1 d . . .
N3 N 1.1164(4) 0.8007(2) -0.13572(15) 0.0560(12) Uani 1 1 d . . .
N4 N 0.8043(4) 0.75584(17) -0.12732(16) 0.0470(10) Uani 1 1 d . . .
N5 N 0.8426(3) 0.91950(17) 0.29707(16) 0.0458(10) Uani 1 1 d . . .
N6 N 0.5370(3) 0.86794(18) 0.31281(15) 0.0464(10) Uani 1 1 d . . .
N7 N 1.0814(3) 0.71368(18) -0.00663(15) 0.0463(10) Uani 1 1 d . . .
N8 N 0.7594(4) 0.6690(2) 0.01608(17) 0.0535(11) Uani 1 1 d . . .
N9 N 0.5801(3) 0.66125(17) 0.32301(15) 0.0442(9) Uani 1 1 d . . .
N10 N 0.2554(3) 0.62398(17) 0.34567(15) 0.0420(9) Uani 1 1 d . . .
N11 N 0.7590(4) 0.4639(2) 0.01890(17) 0.0639(14) Uani 1 1 d . . .
N12 N 0.4396(4) 0.42802(17) 0.03791(16) 0.0468(10) Uani 1 1 d . . .
N13 N 0.5520(3) 0.57337(16) 0.46174(15) 0.0406(9) Uani 1 1 d . . .
N14 N 0.2338(4) 0.53779(19) 0.48588(17) 0.0549(11) Uani 1 1 d . . .
N15 N 0.7139(3) 0.37246(17) 0.15649(15) 0.0457(10) Uani 1 1 d . . .
N16 N 0.3881(4) 0.3357(2) 0.18522(18) 0.0551(11) Uani 1 1 d . . .
N17 N 0.2940(4) 0.3098(2) 0.48572(17) 0.0541(11) Uani 1 1 d . . .
N18 N -0.0362(3) 0.29407(16) 0.51165(15) 0.0428(9) Uani 1 1 d . . .
N19 N 0.3642(4) 0.1204(2) 0.17264(17) 0.0607(13) Uani 1 1 d . . .
N20 N 0.0473(3) 0.10007(16) 0.20662(14) 0.0376(8) Uani 1 1 d . . .
N21 N 0.2371(3) 0.22504(16) 0.62721(14) 0.0380(8) Uani 1 1 d . . .
N22 N -0.0907(4) 0.21649(18) 0.66403(15) 0.0478(10) Uani 1 1 d . . .
N23 N 0.2858(3) 0.03269(16) 0.33018(14) 0.0367(8) Uani 1 1 d . . .
N24 N -0.0536(3) 0.02194(18) 0.35559(16) 0.0485(10) Uani 1 1 d . . .
N25 N 0.1914(3) 0.98681(13) 0.19159(12) 0.0265(7) Uani 1 1 d . . .
N26 N 0.4272(3) 0.67867(13) -0.01532(13) 0.0294(7) Uani 1 1 d . . .
N27 N 0.9018(3) 0.66288(14) 0.35233(13) 0.0324(8) Uani 1 1 d . . .
N28 N 0.0679(3) 0.34755(14) 0.15082(14) 0.0352(8) Uani 1 1 d . . .
N29 N 0.6113(3) 0.32531(13) 0.51424(13) 0.0314(7) Uani 1 1 d . . .
N30 N 0.6327(3) 0.02840(16) 0.29731(13) 0.0360(8) Uani 1 1 d . . .
C1 C 0.8455(3) 0.98093(17) 0.13037(15) 0.0292(8) Uani 1 1 d . . .
C2 C 0.8092(3) 0.95199(15) 0.09636(14) 0.0236(7) Uani 1 1 d . . .
C3 C 0.7073(3) 0.93392(14) 0.10379(13) 0.0218(7) Uani 1 1 d . . .
C4 C 0.6242(3) 0.94514(16) 0.14569(14) 0.0251(8) Uani 1 1 d . . .
C5 C 1.0441(4) 0.81681(19) -0.11032(15) 0.0372(10) Uani 1 1 d . . .
C6 C 0.9531(3) 0.83615(17) -0.07619(14) 0.0284(8) Uani 1 1 d . . .
C7 C 0.8515(3) 0.81956(16) -0.07143(14) 0.0278(8) Uani 1 1 d . . .
C8 C 0.8262(4) 0.78309(17) -0.10193(16) 0.0321(9) Uani 1 1 d . . .
C9 C 0.8227(3) 0.89126(17) 0.27191(16) 0.0339(9) Uani 1 1 d . . .
C10 C 0.7981(3) 0.85468(16) 0.24171(14) 0.0279(8) Uani 1 1 d . . .
C11 C 0.6973(3) 0.83595(17) 0.24893(14) 0.0288(8) Uani 1 1 d . . .
C12 C 0.6089(4) 0.85362(18) 0.28518(16) 0.0330(9) Uani 1 1 d . . .
C13 C 1.0150(3) 0.72537(17) 0.02543(16) 0.0330(9) Uani 1 1 d . . .
C14 C 0.9337(3) 0.73834(16) 0.06664(14) 0.0282(8) Uani 1 1 d . . .
C15 C 0.8306(3) 0.72116(17) 0.07477(15) 0.0302(8) Uani 1 1 d . . .
C16 C 0.7940(4) 0.69146(19) 0.04180(16) 0.0358(9) Uani 1 1 d . . .
C17 C 0.5442(3) 0.63966(17) 0.29701(15) 0.0300(8) Uani 1 1 d . . .
C18 C 0.5038(3) 0.61143(16) 0.26407(14) 0.0275(8) Uani 1 1 d . . .
C19 C 0.3983(3) 0.59843(16) 0.27130(14) 0.0276(8) Uani 1 1 d . . .
C20 C 0.3191(3) 0.61239(17) 0.31291(15) 0.0303(8) Uani 1 1 d . . .
C21 C 0.6933(4) 0.4801(2) 0.04833(16) 0.0403(11) Uani 1 1 d . . .
C22 C 0.6109(3) 0.49870(17) 0.08666(15) 0.0318(9) Uani 1 1 d . . .
C23 C 0.5067(3) 0.48527(16) 0.09403(14) 0.0286(8) Uani 1 1 d . . .
C24 C 0.4709(4) 0.45285(18) 0.06299(16) 0.0351(9) Uani 1 1 d . . .
C25 C 0.5204(3) 0.54777(16) 0.43778(16) 0.0302(8) Uani 1 1 d . . .
C26 C 0.4813(3) 0.51452(16) 0.40855(15) 0.0299(8) Uani 1 1 d . . .
C27 C 0.3774(3) 0.50063(16) 0.41796(15) 0.0294(8) Uani 1 1 d . . .
C28 C 0.2974(4) 0.52095(19) 0.45619(16) 0.0357(9) Uani 1 1 d . . .
C29 C 0.6523(4) 0.38388(17) 0.19055(16) 0.0342(9) Uani 1 1 d . . .
C30 C 0.5766(4) 0.39742(17) 0.23394(15) 0.0321(9) Uani 1 1 d . . .
C31 C 0.4715(4) 0.38427(17) 0.24322(16) 0.0336(9) Uani 1 1 d . . .
C32 C 0.4273(4) 0.3569(2) 0.21049(18) 0.0414(10) Uani 1 1 d . . .
C33 C 0.2530(4) 0.2908(2) 0.46006(17) 0.0393(10) Uani 1 1 d . . .
C34 C 0.2018(4) 0.26698(17) 0.42758(15) 0.0323(9) Uani 1 1 d . . .
C35 C 0.0927(3) 0.26148(15) 0.43578(14) 0.0283(8) Uani 1 1 d . . .
C36 C 0.0217(4) 0.27960(17) 0.47849(16) 0.0326(9) Uani 1 1 d . . .
C37 C 0.3128(4) 0.1385(2) 0.20545(17) 0.0377(10) Uani 1 1 d . . .
C38 C 0.2460(3) 0.15972(17) 0.24734(15) 0.0292(8) Uani 1 1 d . . .
C39 C 0.1385(3) 0.15236(15) 0.25829(14) 0.0256(8) Uani 1 1 d . . .
C40 C 0.0871(3) 0.12367(16) 0.22974(14) 0.0271(8) Uani 1 1 d . . .
C41 C 0.1892(3) 0.20179(16) 0.60727(15) 0.0288(8) Uani 1 1 d . . .
C42 C 0.1306(3) 0.17305(16) 0.58184(14) 0.0272(8) Uani 1 1 d . . .
C43 C 0.0223(3) 0.16833(15) 0.59372(13) 0.0244(8) Uani 1 1 d . . .
C44 C -0.0416(3) 0.19498(17) 0.63312(15) 0.0313(9) Uani 1 1 d . . .
C45 C 0.2259(3) 0.04427(16) 0.36397(15) 0.0290(8) Uani 1 1 d . . .
C46 C 0.1548(3) 0.05998(16) 0.40805(15) 0.0268(8) Uani 1 1 d . . .
C47 C 0.0447(3) 0.05686(16) 0.41680(15) 0.0292(8) Uani 1 1 d . . .
C48 C -0.0095(3) 0.03687(18) 0.38284(16) 0.0339(9) Uani 1 1 d . . .
C49 C 0.2905(3) 0.97440(17) 0.20579(16) 0.0306(8) Uani 1 1 d . . .
H49A H 0.3520 0.9861 0.1812 0.037 Uiso 1 1 calc R . .
C50 C 0.3006(3) 0.94459(18) 0.25635(16) 0.0341(9) Uani 1 1 d . . .
H50A H 0.3686 0.9353 0.2662 0.041 Uiso 1 1 calc R . .
C51 C 0.2073(4) 0.92833(18) 0.29295(16) 0.0376(10) Uani 1 1 d . . .
H51A H 0.2127 0.9084 0.3276 0.045 Uiso 1 1 calc R . .
C52 C 0.1080(4) 0.94184(18) 0.27770(17) 0.0364(9) Uani 1 1 d . . .
H52A H 0.0455 0.9315 0.3020 0.044 Uiso 1 1 calc R . .
C53 C 0.1011(3) 0.97079(16) 0.22612(16) 0.0317(9) Uani 1 1 d . . .
H53A H 0.0339 0.9792 0.2153 0.038 Uiso 1 1 calc R . .
C54 C 0.1830(4) 1.01923(17) 0.13578(15) 0.0364(10) Uani 1 1 d . . .
H54A H 0.1078 1.0310 0.1333 0.044 Uiso 1 1 calc R . .
H54B H 0.2234 1.0534 0.1267 0.044 Uiso 1 1 calc R . .
C55 C 0.2260(3) 0.98399(16) 0.09694(14) 0.0277(8) Uani 1 1 d . . .
C56 C 0.1613(3) 0.94694(18) 0.08696(15) 0.0328(9) Uani 1 1 d . . .
H56A H 0.0902 0.9442 0.1045 0.039 Uiso 1 1 calc R . .
C57 C 0.1994(3) 0.91375(18) 0.05148(16) 0.0323(9) Uani 1 1 d . . .
H57A H 0.1537 0.8890 0.0460 0.039 Uiso 1 1 calc R . .
C58 C 0.3048(3) 0.91687(15) 0.02402(14) 0.0238(7) Uani 1 1 d . . .
C59 C 0.3696(3) 0.95526(17) 0.03372(15) 0.0328(9) Uani 1 1 d . . .
H59A H 0.4403 0.9587 0.0157 0.039 Uiso 1 1 calc R . .
C60 C 0.3315(4) 0.98819(17) 0.06930(16) 0.0348(9) Uani 1 1 d . . .
H60A H 0.3767 1.0132 0.0748 0.042 Uiso 1 1 calc R . .
C61 C 0.3521(3) 0.87901(15) -0.01373(14) 0.0258(8) Uani 1 1 d . . .
C62 C 0.2681(4) 0.8423(2) -0.0210(2) 0.0543(14) Uani 1 1 d . . .
H62A H 0.3012 0.8194 -0.0447 0.081 Uiso 1 1 calc R . .
H62B H 0.2102 0.8665 -0.0355 0.081 Uiso 1 1 calc R . .
H62C H 0.2399 0.8179 0.0127 0.081 Uiso 1 1 calc R . .
C63 C 0.3976(5) 0.9162(2) -0.06765(18) 0.0597(16) Uani 1 1 d . . .
H63A H 0.4508 0.9397 -0.0636 0.090 Uiso 1 1 calc R . .
H63B H 0.3401 0.9402 -0.0828 0.090 Uiso 1 1 calc R . .
H63C H 0.4308 0.8924 -0.0906 0.090 Uiso 1 1 calc R . .
C64 C 0.4429(4) 0.83942(19) 0.00920(18) 0.0406(10) Uani 1 1 d . . .
H64A H 0.4967 0.8618 0.0142 0.061 Uiso 1 1 calc R . .
H64B H 0.4753 0.8167 -0.0148 0.061 Uiso 1 1 calc R . .
H64C H 0.4138 0.8148 0.0426 0.061 Uiso 1 1 calc R . .
C65 C 0.3402(4) 0.6869(2) -0.03944(19) 0.0438(11) Uani 1 1 d . . .
H65A H 0.2761 0.6704 -0.0212 0.053 Uiso 1 1 calc R . .
C66 C 0.3443(4) 0.7186(2) -0.0897(2) 0.0522(13) Uani 1 1 d . . .
H66A H 0.2831 0.7247 -0.1059 0.063 Uiso 1 1 calc R . .
C67 C 0.4396(5) 0.7418(2) -0.11694(19) 0.0590(16) Uani 1 1 d . . .
H67A H 0.4441 0.7628 -0.1520 0.071 Uiso 1 1 calc R . .
C68 C 0.5284(5) 0.7338(2) -0.09197(18) 0.0491(12) Uani 1 1 d . . .
H68A H 0.5930 0.7501 -0.1096 0.059 Uiso 1 1 calc R . .
C69 C 0.5203(4) 0.70151(18) -0.04072(17) 0.0361(9) Uani 1 1 d . . .
H69A H 0.5800 0.6955 -0.0235 0.043 Uiso 1 1 calc R . .
C70 C 0.4201(4) 0.64386(17) 0.04104(16) 0.0421(11) Uani 1 1 d . . .
H70A H 0.4889 0.6229 0.0458 0.050 Uiso 1 1 calc R . .
H70B H 0.3652 0.6163 0.0484 0.050 Uiso 1 1 calc R . .
C71 C 0.3923(4) 0.68122(16) 0.07990(16) 0.0343(9) Uani 1 1 d . . .
C72 C 0.2876(4) 0.70324(18) 0.09171(17) 0.0365(9) Uani 1 1 d . . .
H72A H 0.2334 0.6950 0.0758 0.044 Uiso 1 1 calc R . .
C73 C 0.2627(3) 0.73742(17) 0.12704(16) 0.0322(9) Uani 1 1 d . . .
H73A H 0.1918 0.7517 0.1346 0.039 Uiso 1 1 calc R . .
C74 C 0.3415(3) 0.75083(15) 0.15149(14) 0.0238(7) Uani 1 1 d . . .
C75 C 0.4459(3) 0.72701(17) 0.13999(15) 0.0314(9) Uani 1 1 d . . .
H75A H 0.5000 0.7342 0.1566 0.038 Uiso 1 1 calc R . .
C76 C 0.4711(3) 0.69313(17) 0.10467(16) 0.0340(9) Uani 1 1 d . . .
H76A H 0.5417 0.6782 0.0975 0.041 Uiso 1 1 calc R . .
C77 C 0.3193(3) 0.79129(15) 0.18811(14) 0.0251(8) Uani 1 1 d . . .
C78 C 0.2001(3) 0.81348(18) 0.19592(16) 0.0356(9) Uani 1 1 d . . .
H78A H 0.1549 0.7818 0.2113 0.053 Uiso 1 1 calc R . .
H78B H 0.1811 0.8338 0.1623 0.053 Uiso 1 1 calc R . .
H78C H 0.1899 0.8386 0.2191 0.053 Uiso 1 1 calc R . .
C79 C 0.3479(4) 0.76093(19) 0.24272(15) 0.0424(11) Uani 1 1 d . . .
H79A H 0.3040 0.7288 0.2584 0.064 Uiso 1 1 calc R . .
H79B H 0.3348 0.7870 0.2651 0.064 Uiso 1 1 calc R . .
H79C H 0.4230 0.7480 0.2389 0.064 Uiso 1 1 calc R . .
C80 C 0.3902(4) 0.84290(17) 0.16359(16) 0.0340(9) Uani 1 1 d . . .
H80A H 0.4650 0.8297 0.1586 0.051 Uiso 1 1 calc R . .
H80B H 0.3790 0.8679 0.1869 0.051 Uiso 1 1 calc R . .
H80C H 0.3706 0.8632 0.1300 0.051 Uiso 1 1 calc R . .
C81 C 0.9962(4) 0.65071(18) 0.37065(17) 0.0360(9) Uani 1 1 d . . .
H81A H 1.0593 0.6651 0.3489 0.043 Uiso 1 1 calc R . .
C82 C 1.0013(4) 0.61771(19) 0.42035(17) 0.0395(10) Uani 1 1 d . . .
H82A H 1.0672 0.6090 0.4325 0.047 Uiso 1 1 calc R . .
C83 C 0.9067(4) 0.5973(2) 0.45253(17) 0.0436(11) Uani 1 1 d . . .
H83A H 0.9080 0.5751 0.4869 0.052 Uiso 1 1 calc R . .
C84 C 0.8106(4) 0.6101(2) 0.43312(18) 0.0438(11) Uani 1 1 d . . .
H84A H 0.7466 0.5964 0.4543 0.053 Uiso 1 1 calc R . .
C85 C 0.8090(4) 0.64300(18) 0.38298(18) 0.0377(10) Uani 1 1 d . . .
H85A H 0.7441 0.6517 0.3699 0.045 Uiso 1 1 calc R . .
C86 C 0.9004(5) 0.69777(19) 0.29682(17) 0.0460(12) Uani 1 1 d . . .
H86A H 0.9488 0.7286 0.2890 0.055 Uiso 1 1 calc R . .
H86B H 0.8279 0.7146 0.2936 0.055 Uiso 1 1 calc R . .
C87 C 0.9349(4) 0.66215(17) 0.25727(15) 0.0358(10) Uani 1 1 d . . .
C88 C 0.8614(4) 0.6326(2) 0.24456(19) 0.0506(13) Uani 1 1 d . . .
H88A H 0.7891 0.6352 0.2601 0.061 Uiso 1 1 calc R . .
C89 C 0.8926(4) 0.5987(2) 0.20888(19) 0.0452(12) Uani 1 1 d . . .
H89A H 0.8407 0.5795 0.2006 0.054 Uiso 1 1 calc R . .
C90 C 1.0000(3) 0.59317(17) 0.18551(15) 0.0321(9) Uani 1 1 d . . .
C91 C 1.0741(4) 0.62380(17) 0.19785(16) 0.0366(10) Uani 1 1 d . . .
H91A H 1.1462 0.6217 0.1819 0.044 Uiso 1 1 calc R . .
C92 C 1.0430(4) 0.65760(18) 0.23343(16) 0.0404(10) Uani 1 1 d . . .
H92A H 1.0945 0.6773 0.2414 0.048 Uiso 1 1 calc R . .
C93 C 1.0367(4) 0.55321(18) 0.14865(17) 0.0380(10) Uani 1 1 d . . .
C94 C 1.1066(4) 0.50308(19) 0.1781(2) 0.0495(12) Uani 1 1 d . . .
H94A H 1.0628 0.4820 0.2095 0.074 Uiso 1 1 calc R . .
H94B H 1.1656 0.5179 0.1876 0.074 Uiso 1 1 calc R . .
H94C H 1.1345 0.4783 0.1553 0.074 Uiso 1 1 calc R . .
C95 C 0.9455(6) 0.5307(4) 0.1332(4) 0.138(5) Uani 1 1 d . . .
H95A H 0.9027 0.5620 0.1149 0.207 Uiso 1 1 calc R . .
H95B H 0.9013 0.5096 0.1644 0.207 Uiso 1 1 calc R . .
H95C H 0.9737 0.5061 0.1103 0.207 Uiso 1 1 calc R . .
C96 C 1.1116(8) 0.5834(3) 0.0993(2) 0.108(4) Uani 1 1 d . . .
H96A H 1.0723 0.6150 0.0794 0.163 Uiso 1 1 calc R . .
H96B H 1.1386 0.5571 0.0779 0.163 Uiso 1 1 calc R . .
H96C H 1.1712 0.5970 0.1095 0.163 Uiso 1 1 calc R . .
C97 C 0.1578(4) 0.37289(17) 0.12362(16) 0.0332(9) Uani 1 1 d . . .
H97A H 0.2187 0.3684 0.1398 0.040 Uiso 1 1 calc R . .
C98 C 0.1624(4) 0.40524(19) 0.07253(17) 0.0427(11) Uani 1 1 d . . .
H98A H 0.2256 0.4225 0.0540 0.051 Uiso 1 1 calc R . .
C99 C 0.0710(5) 0.4117(2) 0.0491(2) 0.0587(15) Uani 1 1 d . . .
H99A H 0.0712 0.4337 0.0146 0.070 Uiso 1 1 calc R . .
C100 C -0.0219(5) 0.3844(3) 0.0784(3) 0.0649(17) Uani 1 1 d . . .
H10A H -0.0844 0.3879 0.0636 0.078 Uiso 1 1 calc R . .
C101 C -0.0198(4) 0.3528(2) 0.1287(2) 0.0518(13) Uani 1 1 d . . .
H10B H -0.0812 0.3343 0.1480 0.062 Uiso 1 1 calc R . .
C102 C 0.0668(4) 0.31274(18) 0.20615(18) 0.0472(12) Uani 1 1 d . . .
H10C H 0.1369 0.2926 0.2091 0.057 Uiso 1 1 calc R . .
H10D H 0.0129 0.2845 0.2146 0.057 Uiso 1 1 calc R . .
C103 C 0.0416(4) 0.34944(17) 0.24568(16) 0.0373(10) Uani 1 1 d . . .
C104 C 0.1198(4) 0.35818(18) 0.27215(17) 0.0414(11) Uani 1 1 d . . .
H10E H 0.1890 0.3412 0.2658 0.050 Uiso 1 1 calc R . .
C105 C 0.0981(4) 0.39144(19) 0.30784(17) 0.0413(10) Uani 1 1 d . . .
H10F H 0.1522 0.3957 0.3258 0.050 Uiso 1 1 calc R . .
C106 C -0.0039(3) 0.41895(15) 0.31759(15) 0.0281(8) Uani 1 1 d . . .
C107 C -0.0833(3) 0.40884(19) 0.29179(18) 0.0375(10) Uani 1 1 d . . .
H10G H -0.1529 0.4251 0.2987 0.045 Uiso 1 1 calc R . .
C108 C -0.0613(4) 0.37522(19) 0.25617(18) 0.0407(10) Uani 1 1 d . . .
H10H H -0.1158 0.3697 0.2390 0.049 Uiso 1 1 calc R . .
C109 C -0.0220(3) 0.45886(17) 0.35459(15) 0.0295(8) Uani 1 1 d . . .
C110 C 0.0520(4) 0.5087(2) 0.33006(19) 0.0455(11) Uani 1 1 d . . .
H11A H 0.1260 0.4942 0.3251 0.068 Uiso 1 1 calc R . .
H11B H 0.0431 0.5338 0.3533 0.068 Uiso 1 1 calc R . .
H11C H 0.0332 0.5295 0.2965 0.068 Uiso 1 1 calc R . .
C111 C 0.0056(5) 0.4272(2) 0.40882(17) 0.0503(13) Uani 1 1 d . . .
H11D H -0.0408 0.3960 0.4243 0.075 Uiso 1 1 calc R . .
H11E H -0.0049 0.4529 0.4315 0.075 Uiso 1 1 calc R . .
H11F H 0.0797 0.4127 0.4049 0.075 Uiso 1 1 calc R . .
C112 C -0.1395(4) 0.4826(2) 0.36252(19) 0.0440(11) Uani 1 1 d . . .
H11G H -0.1864 0.4516 0.3779 0.066 Uiso 1 1 calc R . .
H11H H -0.1582 0.5034 0.3289 0.066 Uiso 1 1 calc R . .
H11I H -0.1478 0.5076 0.3857 0.066 Uiso 1 1 calc R . .
C113 C 0.6997(4) 0.31608(19) 0.53760(18) 0.0400(10) Uani 1 1 d . . .
H11J H 0.7628 0.3339 0.5197 0.048 Uiso 1 1 calc R . .
C114 C 0.6981(4) 0.2810(2) 0.5870(2) 0.0509(13) Uani 1 1 d . . .
H11K H 0.7596 0.2751 0.6029 0.061 Uiso 1 1 calc R . .
C115 C 0.6049(5) 0.2543(2) 0.61353(17) 0.0456(12) Uani 1 1 d . . .
H11L H 0.6030 0.2300 0.6472 0.055 Uiso 1 1 calc R . .
C116 C 0.5146(4) 0.26416(18) 0.58924(16) 0.0386(10) Uani 1 1 d . . .
H11M H 0.4508 0.2467 0.6065 0.046 Uiso 1 1 calc R . .
C117 C 0.5196(3) 0.29958(17) 0.53981(15) 0.0310(8) Uani 1 1 d . . .
H11N H 0.4588 0.3062 0.5234 0.037 Uiso 1 1 calc R . .
C118 C 0.6147(4) 0.36312(17) 0.45971(16) 0.0421(11) Uani 1 1 d . . .
H11O H 0.6706 0.3900 0.4527 0.051 Uiso 1 1 calc R . .
H11P H 0.5458 0.3847 0.4571 0.051 Uiso 1 1 calc R . .
C119 C 0.6376(4) 0.32848(16) 0.41886(14) 0.0331(9) Uani 1 1 d . . .
C120 C 0.5541(4) 0.31157(18) 0.40063(16) 0.0389(10) Uani 1 1 d . . .
H12A H 0.4831 0.3227 0.4128 0.047 Uiso 1 1 calc R . .
C121 C 0.5737(3) 0.27846(17) 0.36471(16) 0.0329(9) Uani 1 1 d . . .
H12B H 0.5156 0.2678 0.3531 0.040 Uiso 1 1 calc R . .
C122 C 0.6787(3) 0.26041(15) 0.34528(14) 0.0240(7) Uani 1 1 d . . .
C123 C 0.7628(3) 0.27951(17) 0.36320(15) 0.0304(8) Uani 1 1 d . . .
H12C H 0.8340 0.2693 0.3505 0.036 Uiso 1 1 calc R . .
C124 C 0.7435(4) 0.31269(17) 0.39885(15) 0.0337(9) Uani 1 1 d . . .
H12D H 0.8013 0.3247 0.4097 0.040 Uiso 1 1 calc R . .
C125 C 0.7043(3) 0.22027(16) 0.30854(15) 0.0273(8) Uani 1 1 d . . .
C126 C 0.6044(4) 0.2091(2) 0.2892(2) 0.0478(12) Uani 1 1 d . . .
H12E H 0.5511 0.1931 0.3190 0.072 Uiso 1 1 calc R . .
H12F H 0.6237 0.1828 0.2672 0.072 Uiso 1 1 calc R . .
H12G H 0.5752 0.2444 0.2690 0.072 Uiso 1 1 calc R . .
C127 C 0.7880(4) 0.24578(18) 0.26013(16) 0.0386(10) Uani 1 1 d . . .
H12H H 0.7585 0.2813 0.2406 0.058 Uiso 1 1 calc R . .
H12I H 0.8054 0.2196 0.2379 0.058 Uiso 1 1 calc R . .
H12J H 0.8523 0.2523 0.2717 0.058 Uiso 1 1 calc R . .
C128 C 0.7526(4) 0.16306(16) 0.33941(16) 0.0338(9) Uani 1 1 d . . .
H12K H 0.7006 0.1466 0.3697 0.051 Uiso 1 1 calc R . .
H12L H 0.8170 0.1696 0.3509 0.051 Uiso 1 1 calc R . .
H12M H 0.7702 0.1373 0.3168 0.051 Uiso 1 1 calc R . .
C129 C 0.7376(3) 0.04214(17) 0.28403(16) 0.0322(9) Uani 1 1 d . . .
H12N H 0.7847 0.0291 0.3084 0.039 Uiso 1 1 calc R . .
C130 C 0.7737(4) 0.07522(19) 0.23475(17) 0.0369(10) Uani 1 1 d . . .
H13A H 0.8454 0.0852 0.2255 0.044 Uiso 1 1 calc R . .
C131 C 0.7040(4) 0.0938(2) 0.19871(18) 0.0444(11) Uani 1 1 d . . .
H13B H 0.7280 0.1163 0.1650 0.053 Uiso 1 1 calc R . .
C132 C 0.5982(4) 0.0785(2) 0.2133(2) 0.0528(13) Uani 1 1 d . . .
H13C H 0.5500 0.0904 0.1894 0.063 Uiso 1 1 calc R . .
C133 C 0.5645(4) 0.0461(2) 0.2627(2) 0.0511(13) Uani 1 1 d . . .
H13D H 0.4929 0.0361 0.2726 0.061 Uiso 1 1 calc R . .
C134 C 0.5955(5) -0.0075(2) 0.35176(18) 0.0547(15) Uani 1 1 d . . .
H13E H 0.6422 -0.0420 0.3584 0.066 Uiso 1 1 calc R . .
H13F H 0.5225 -0.0185 0.3542 0.066 Uiso 1 1 calc R . .
C135 C 0.5972(4) 0.02452(18) 0.39343(15) 0.0381(10) Uani 1 1 d . . .
C136 C 0.6801(4) 0.01398(17) 0.42275(16) 0.0403(11) Uani 1 1 d . . .
H13G H 0.7353 -0.0132 0.4169 0.048 Uiso 1 1 calc R . .
C137 C 0.6825(3) 0.04283(17) 0.46040(15) 0.0337(9) Uani 1 1 d . . .
H13H H 0.7401 0.0352 0.4792 0.040 Uiso 1 1 calc R . .
C138 C 0.6001(3) 0.08363(15) 0.47124(14) 0.0245(8) Uani 1 1 d . . .
C139 C 0.5173(3) 0.09325(19) 0.44228(16) 0.0350(9) Uani 1 1 d . . .
H13I H 0.4611 0.1197 0.4488 0.042 Uiso 1 1 calc R . .
C140 C 0.5145(4) 0.0649(2) 0.40357(17) 0.0407(10) Uani 1 1 d . . .
H14A H 0.4576 0.0728 0.3844 0.049 Uiso 1 1 calc R . .
C141 C 0.6056(3) 0.11641(15) 0.51267(14) 0.0243(8) Uani 1 1 d . . .
C142 C 0.6755(3) 0.16782(16) 0.48710(16) 0.0336(9) Uani 1 1 d . . .
H14B H 0.6442 0.1925 0.4582 0.050 Uiso 1 1 calc R . .
H14C H 0.7473 0.1547 0.4741 0.050 Uiso 1 1 calc R . .
H14D H 0.6786 0.1884 0.5130 0.050 Uiso 1 1 calc R . .
C143 C 0.6564(4) 0.07753(18) 0.55919(15) 0.0358(9) Uani 1 1 d . . .
H14E H 0.6132 0.0452 0.5756 0.054 Uiso 1 1 calc R . .
H14F H 0.6594 0.0986 0.5847 0.054 Uiso 1 1 calc R . .
H14G H 0.7284 0.0645 0.5462 0.054 Uiso 1 1 calc R . .
C144 C 0.4917(3) 0.13732(19) 0.53536(16) 0.0367(9) Uani 1 1 d . . .
H14H H 0.4481 0.1051 0.5515 0.055 Uiso 1 1 calc R . .
H14I H 0.4589 0.1625 0.5073 0.055 Uiso 1 1 calc R . .
H14J H 0.4970 0.1573 0.5614 0.055 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 S1 2.1346(11) . ?
Ni1 S4 2.1461(11) . ?
Ni1 S3 2.1458(11) . ?
Ni1 S2 2.1490(10) . ?
Ni2 S8 2.1336(12) . ?
Ni2 S6 2.1426(11) . ?
Ni2 S7 2.1458(11) . ?
Ni2 S5 2.1508(12) . ?
Ni3 S9 2.1426(12) . ?
Ni3 S10 2.1419(11) . ?
Ni3 S11 2.1463(11) . ?
Ni3 S12 2.1460(12) . ?
Ni4 S16 2.1375(12) . ?
Ni4 S13 2.1400(12) . ?
Ni4 S15 2.1447(12) . ?
Ni4 S14 2.1488(12) . ?
Ni5 S20 2.1384(11) . ?
Ni5 S17 2.1396(12) . ?
Ni5 S18 2.1436(11) . ?
Ni5 S19 2.1559(12) . ?
Ni6 S21 2.1384(11) . ?
Ni6 S23 2.1394(11) . ?
Ni6 S24 2.1443(11) . ?
Ni6 S22 2.1533(11) . ?
S1 C2 1.720(3) . ?
S2 C3 1.716(4) . ?
S3 C6 1.720(4) . ?
S4 C7 1.732(4) . ?
S5 C10 1.733(4) . ?
S6 C11 1.720(4) . ?
S7 C14 1.723(4) . ?
S8 C15 1.716(4) . ?
S9 C18 1.724(4) . ?
S10 C19 1.719(4) . ?
S11 C22 1.722(4) . ?
S12 C23 1.724(4) . ?
S13 C26 1.733(4) . ?
S14 C27 1.727(4) . ?
S15 C30 1.716(4) . ?
S16 C31 1.713(4) . ?
S17 C34 1.719(4) . ?
S18 C35 1.705(4) . ?
S19 C38 1.724(4) . ?
S20 C39 1.722(4) . ?
S21 C42 1.728(4) . ?
S22 C43 1.729(4) . ?
S23 C46 1.718(4) . ?
S24 C47 1.718(4) . ?
N1 C1 1.141(5) . ?
N2 C4 1.141(5) . ?
N3 C5 1.129(6) . ?
N4 C8 1.145(6) . ?
N5 C9 1.149(6) . ?
N6 C12 1.140(6) . ?
N7 C13 1.148(6) . ?
N8 C16 1.146(6) . ?
N9 C17 1.146(5) . ?
N10 C20 1.141(5) . ?
N11 C21 1.142(6) . ?
N12 C24 1.149(6) . ?
N13 C25 1.143(5) . ?
N14 C28 1.139(6) . ?
N15 C29 1.150(6) . ?
N16 C32 1.148(6) . ?
N17 C33 1.137(6) . ?
N18 C36 1.141(5) . ?
N19 C37 1.142(6) . ?
N20 C40 1.148(5) . ?
N21 C41 1.145(5) . ?
N22 C44 1.140(5) . ?
N23 C45 1.136(5) . ?
N24 C48 1.138(6) . ?
N25 C53 1.341(5) . ?
N25 C49 1.352(5) . ?
N25 C54 1.500(5) . ?
N26 C69 1.333(6) . ?
N26 C65 1.341(6) . ?
N26 C70 1.502(5) . ?
N27 C81 1.344(6) . ?
N27 C85 1.346(6) . ?
N27 C86 1.495(5) . ?
N28 C101 1.324(6) . ?
N28 C97 1.336(5) . ?
N28 C102 1.487(6) . ?
N29 C113 1.344(6) . ?
N29 C117 1.349(5) . ?
N29 C118 1.491(5) . ?
N30 C133 1.331(6) . ?
N30 C129 1.355(5) . ?
N30 C134 1.494(5) . ?
C1 C2 1.441(5) . ?
C2 C3 1.362(5) . ?
C3 C4 1.439(5) . ?
C5 C6 1.442(5) . ?
C6 C7 1.355(6) . ?
C7 C8 1.442(6) . ?
C9 C10 1.434(6) . ?
C10 C11 1.356(6) . ?
C11 C12 1.438(6) . ?
C13 C14 1.429(5) . ?
C14 C15 1.365(6) . ?
C15 C16 1.433(6) . ?
C17 C18 1.432(6) . ?
C18 C19 1.364(6) . ?
C19 C20 1.430(5) . ?
C21 C22 1.438(5) . ?
C22 C23 1.351(6) . ?
C23 C24 1.436(6) . ?
C25 C26 1.433(6) . ?
C26 C27 1.347(6) . ?
C27 C28 1.438(6) . ?
C29 C30 1.438(6) . ?
C30 C31 1.357(6) . ?
C31 C32 1.438(6) . ?
C33 C34 1.429(6) . ?
C34 C35 1.365(6) . ?
C35 C36 1.443(6) . ?
C37 C38 1.440(6) . ?
C38 C39 1.351(6) . ?
C39 C40 1.427(5) . ?
C41 C42 1.425(6) . ?
C42 C43 1.351(6) . ?
C43 C44 1.448(5) . ?
C45 C46 1.446(5) . ?
C46 C47 1.368(6) . ?
C47 C48 1.430(6) . ?
C49 C50 1.368(6) . ?
C50 C51 1.395(6) . ?
C51 C52 1.367(6) . ?
C52 C53 1.378(6) . ?
C54 C55 1.501(5) . ?
C55 C56 1.380(6) . ?
C55 C60 1.392(6) . ?
C56 C57 1.386(5) . ?
C57 C58 1.389(6) . ?
C58 C59 1.402(6) . ?
C58 C61 1.535(5) . ?
C59 C60 1.383(5) . ?
C61 C63 1.521(6) . ?
C61 C64 1.525(5) . ?
C61 C62 1.521(6) . ?
C65 C66 1.348(7) . ?
C66 C67 1.371(8) . ?
C67 C68 1.375(8) . ?
C68 C69 1.370(6) . ?
C70 C71 1.518(5) . ?
C71 C72 1.382(6) . ?
C71 C76 1.380(6) . ?
C72 C73 1.384(6) . ?
C73 C74 1.389(6) . ?
C74 C75 1.394(5) . ?
C74 C77 1.529(5) . ?
C75 C76 1.379(6) . ?
C77 C79 1.532(5) . ?
C77 C78 1.537(5) . ?
C77 C80 1.542(5) . ?
C81 C82 1.359(6) . ?
C82 C83 1.383(7) . ?
C83 C84 1.378(7) . ?
C84 C85 1.361(6) . ?
C86 C87 1.508(5) . ?
C87 C88 1.367(7) . ?
C87 C92 1.396(7) . ?
C88 C89 1.392(6) . ?
C89 C90 1.387(6) . ?
C90 C91 1.385(6) . ?
C90 C93 1.535(5) . ?
C91 C92 1.388(6) . ?
C93 C95 1.487(8) . ?
C93 C96 1.521(7) . ?
C93 C94 1.549(6) . ?
C97 C98 1.370(6) . ?
C98 C99 1.383(8) . ?
C99 C100 1.401(9) . ?
C100 C101 1.355(8) . ?
C102 C103 1.520(6) . ?
C103 C104 1.374(7) . ?
C103 C108 1.392(6) . ?
C104 C105 1.374(6) . ?
C105 C106 1.397(5) . ?
C106 C107 1.388(6) . ?
C106 C109 1.527(5) . ?
C107 C108 1.379(6) . ?
C109 C111 1.526(5) . ?
C109 C112 1.528(6) . ?
C109 C110 1.534(6) . ?
C113 C114 1.360(7) . ?
C114 C115 1.380(8) . ?
C115 C116 1.379(7) . ?
C116 C117 1.360(6) . ?
C118 C119 1.511(5) . ?
C119 C120 1.376(7) . ?
C119 C124 1.394(6) . ?
C120 C121 1.376(6) . ?
C121 C122 1.396(5) . ?
C122 C123 1.404(6) . ?
C122 C125 1.526(5) . ?
C123 C124 1.372(5) . ?
C125 C126 1.519(6) . ?
C125 C128 1.543(5) . ?
C125 C127 1.534(5) . ?
C129 C130 1.364(6) . ?
C130 C131 1.376(6) . ?
C131 C132 1.378(7) . ?
C132 C133 1.354(7) . ?
C134 C135 1.515(6) . ?
C135 C136 1.379(7) . ?
C135 C140 1.394(6) . ?
C136 C137 1.371(6) . ?
C137 C138 1.403(5) . ?
C138 C139 1.373(6) . ?
C138 C141 1.533(5) . ?
C139 C140 1.388(6) . ?
C141 C144 1.538(5) . ?
C141 C143 1.543(5) . ?
C141 C142 1.534(5) . ?

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
S1 Ni1 S4 178.59(5) . . ?
S1 Ni1 S3 85.92(4) . . ?
S4 Ni1 S3 92.70(4) . . ?
S1 Ni1 S2 92.44(4) . . ?
S4 Ni1 S2 88.91(4) . . ?
S3 Ni1 S2 175.46(5) . . ?
S8 Ni2 S6 85.99(4) . . ?
S8 Ni2 S7 92.40(4) . . ?
S6 Ni2 S7 177.90(5) . . ?
S8 Ni2 S5 177.10(5) . . ?
S6 Ni2 S5 92.54(4) . . ?
S7 Ni2 S5 89.01(4) . . ?
S9 Ni3 S10 92.55(4) . . ?
S9 Ni3 S11 87.02(4) . . ?
S10 Ni3 S11 179.48(5) . . ?
S9 Ni3 S12 177.93(5) . . ?
S10 Ni3 S12 87.88(4) . . ?
S11 Ni3 S12 92.54(4) . . ?
S16 Ni4 S13 177.55(5) . . ?
S16 Ni4 S15 92.39(5) . . ?
S13 Ni4 S15 87.89(4) . . ?
S16 Ni4 S14 87.10(5) . . ?
S13 Ni4 S14 92.59(4) . . ?
S15 Ni4 S14 178.98(5) . . ?
S20 Ni5 S17 176.40(5) . . ?
S20 Ni5 S18 86.21(4) . . ?
S17 Ni5 S18 92.49(4) . . ?
S20 Ni5 S19 92.71(4) . . ?
S17 Ni5 S19 88.68(4) . . ?
S18 Ni5 S19 178.29(5) . . ?
S21 Ni6 S23 85.52(4) . . ?
S21 Ni6 S24 175.19(5) . . ?
S23 Ni6 S24 92.21(4) . . ?
S21 Ni6 S22 92.64(4) . . ?
S23 Ni6 S22 178.15(5) . . ?
S24 Ni6 S22 89.62(4) . . ?
C2 S1 Ni1 103.57(14) . . ?
C3 S2 Ni1 103.39(13) . . ?
C6 S3 Ni1 103.62(14) . . ?
C7 S4 Ni1 102.60(15) . . ?
C10 S5 Ni2 102.81(15) . . ?
C11 S6 Ni2 103.76(15) . . ?
C14 S7 Ni2 103.50(14) . . ?
C15 S8 Ni2 103.92(15) . . ?
C18 S9 Ni3 103.45(15) . . ?
C19 S10 Ni3 103.60(14) . . ?
C22 S11 Ni3 103.37(15) . . ?
C23 S12 Ni3 103.00(15) . . ?
C26 S13 Ni4 103.11(15) . . ?
C27 S14 Ni4 103.34(15) . . ?
C30 S15 Ni4 103.24(15) . . ?
C31 S16 Ni4 103.61(16) . . ?
C34 S17 Ni5 103.55(15) . . ?
C35 S18 Ni5 103.32(15) . . ?
C38 S19 Ni5 102.45(14) . . ?
C39 S20 Ni5 103.51(14) . . ?
C42 S21 Ni6 103.89(14) . . ?
C43 S22 Ni6 102.48(13) . . ?
C46 S23 Ni6 103.50(14) . . ?
C47 S24 Ni6 104.22(15) . . ?
C53 N25 C49 121.6(3) . . ?
C53 N25 C54 119.6(3) . . ?
C49 N25 C54 118.9(3) . . ?
C69 N26 C65 120.7(4) . . ?
C69 N26 C70 119.3(4) . . ?
C65 N26 C70 120.0(4) . . ?
C81 N27 C85 120.8(4) . . ?
C81 N27 C86 119.4(4) . . ?
C85 N27 C86 119.8(4) . . ?
C101 N28 C97 120.5(4) . . ?
C101 N28 C102 119.8(4) . . ?
C97 N28 C102 119.7(4) . . ?
C113 N29 C117 120.0(4) . . ?
C113 N29 C118 120.3(4) . . ?
C117 N29 C118 119.7(4) . . ?
C133 N30 C129 121.0(4) . . ?
C133 N30 C134 120.8(4) . . ?
C129 N30 C134 118.3(4) . . ?
N1 C1 C2 175.5(4) . . ?
C3 C2 C1 124.1(3) . . ?
C3 C2 S1 120.2(3) . . ?
C1 C2 S1 115.7(3) . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 S2 120.2(3) . . ?
C4 C3 S2 118.0(3) . . ?
N2 C4 C3 178.2(4) . . ?
N3 C5 C6 178.0(5) . . ?
C7 C6 C5 122.6(4) . . ?
C7 C6 S3 119.7(3) . . ?
C5 C6 S3 117.7(3) . . ?
C6 C7 C8 122.1(3) . . ?
C6 C7 S4 121.3(3) . . ?
C8 C7 S4 116.7(3) . . ?
N4 C8 C7 177.5(4) . . ?
N5 C9 C10 178.4(4) . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 S5 120.8(3) . . ?
C9 C10 S5 118.0(3) . . ?
C10 C11 C12 122.1(4) . . ?
C10 C11 S6 120.0(3) . . ?
C12 C11 S6 117.9(3) . . ?
N6 C12 C11 178.0(5) . . ?
N7 C13 C14 178.0(5) . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 S7 120.0(3) . . ?
C13 C14 S7 118.3(3) . . ?
C14 C15 C16 123.4(4) . . ?
C14 C15 S8 120.2(3) . . ?
C16 C15 S8 116.4(3) . . ?
N8 C16 C15 176.4(5) . . ?
N9 C17 C18 177.5(4) . . ?
C19 C18 C17 123.3(4) . . ?
C19 C18 S9 120.2(3) . . ?
C17 C18 S9 116.5(3) . . ?
C18 C19 C20 121.9(4) . . ?
C18 C19 S10 120.2(3) . . ?
C20 C19 S10 117.9(3) . . ?
N10 C20 C19 179.2(5) . . ?
N11 C21 C22 178.1(5) . . ?
C23 C22 C21 122.2(4) . . ?
C23 C22 S11 120.1(3) . . ?
C21 C22 S11 117.7(4) . . ?
C22 C23 C24 122.0(4) . . ?
C22 C23 S12 120.9(3) . . ?
C24 C23 S12 117.1(3) . . ?
N12 C24 C23 178.0(4) . . ?
N13 C25 C26 178.7(4) . . ?
C27 C26 C25 122.3(4) . . ?
C27 C26 S13 120.8(3) . . ?
C25 C26 S13 116.9(3) . . ?
C26 C27 C28 121.8(4) . . ?
C26 C27 S14 120.1(3) . . ?
C28 C27 S14 118.1(3) . . ?
N14 C28 C27 178.9(5) . . ?
N15 C29 C30 178.8(5) . . ?
C31 C30 C29 121.6(4) . . ?
C31 C30 S15 120.5(3) . . ?
C29 C30 S15 117.9(3) . . ?
C30 C31 C32 123.0(4) . . ?
C30 C31 S16 120.3(3) . . ?
C32 C31 S16 116.7(4) . . ?
N16 C32 C31 177.3(5) . . ?
N17 C33 C34 179.7(6) . . ?
C35 C34 C33 122.9(4) . . ?
C35 C34 S17 119.7(3) . . ?
C33 C34 S17 117.5(3) . . ?
C34 C35 C36 121.3(4) . . ?
C34 C35 S18 121.0(3) . . ?
C36 C35 S18 117.7(3) . . ?
N18 C36 C35 178.5(5) . . ?
N19 C37 C38 178.2(6) . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 S19 121.3(3) . . ?
C37 C38 S19 118.7(3) . . ?
C38 C39 C40 122.3(3) . . ?
C38 C39 S20 120.0(3) . . ?
C40 C39 S20 117.7(3) . . ?
N20 C40 C39 178.9(4) . . ?
N21 C41 C42 179.2(5) . . ?
C43 C42 C41 123.8(3) . . ?
C43 C42 S21 119.3(3) . . ?
C41 C42 S21 116.8(3) . . ?
C42 C43 C44 120.0(4) . . ?
C42 C43 S22 121.6(3) . . ?
C44 C43 S22 118.3(3) . . ?
N22 C44 C43 179.0(5) . . ?
N23 C45 C46 176.7(5) . . ?
C47 C46 C45 123.6(4) . . ?
C47 C46 S23 121.0(3) . . ?
C45 C46 S23 115.4(3) . . ?
C46 C47 C48 122.1(4) . . ?
C46 C47 S24 119.0(3) . . ?
C48 C47 S24 118.8(3) . . ?
N24 C48 C47 178.7(5) . . ?
N25 C49 C50 120.1(4) . . ?
C49 C50 C51 119.1(4) . . ?
C52 C51 C50 119.7(4) . . ?
C51 C52 C53 119.6(4) . . ?
N25 C53 C52 119.9(4) . . ?
C55 C54 N25 111.9(3) . . ?
C56 C55 C60 117.9(4) . . ?
C56 C55 C54 120.8(4) . . ?
C60 C55 C54 121.2(4) . . ?
C57 C56 C55 121.9(4) . . ?
C56 C57 C58 121.0(4) . . ?
C57 C58 C59 116.8(3) . . ?
C57 C58 C61 122.8(4) . . ?
C59 C58 C61 120.3(3) . . ?
C60 C59 C58 122.1(4) . . ?
C59 C60 C55 120.3(4) . . ?
C63 C61 C64 109.3(4) . . ?
C63 C61 C58 109.6(3) . . ?
C64 C61 C58 108.6(3) . . ?
C63 C61 C62 108.6(4) . . ?
C64 C61 C62 108.2(4) . . ?
C58 C61 C62 112.4(3) . . ?
C66 C65 N26 121.0(5) . . ?
C65 C66 C67 119.4(5) . . ?
C68 C67 C66 119.5(5) . . ?
C69 C68 C67 119.1(5) . . ?
N26 C69 C68 120.4(4) . . ?
N26 C70 C71 111.6(3) . . ?
C72 C71 C76 118.8(4) . . ?
C72 C71 C70 120.8(4) . . ?
C76 C71 C70 120.4(4) . . ?
C71 C72 C73 120.6(4) . . ?
C74 C73 C72 121.4(4) . . ?
C73 C74 C75 117.0(4) . . ?
C73 C74 C77 123.3(3) . . ?
C75 C74 C77 119.7(4) . . ?
C76 C75 C74 121.7(4) . . ?
C71 C76 C75 120.5(4) . . ?
C74 C77 C79 110.4(3) . . ?
C74 C77 C78 112.3(3) . . ?
C79 C77 C78 108.0(3) . . ?
C74 C77 C80 108.7(3) . . ?
C79 C77 C80 108.8(4) . . ?
C78 C77 C80 108.5(3) . . ?
N27 C81 C82 121.2(4) . . ?
C81 C82 C83 118.9(4) . . ?
C84 C83 C82 119.2(4) . . ?
C85 C84 C83 120.1(5) . . ?
N27 C85 C84 119.8(4) . . ?
N27 C86 C87 111.6(3) . . ?
C88 C87 C92 118.3(4) . . ?
C88 C87 C86 120.8(4) . . ?
C92 C87 C86 120.9(5) . . ?
C87 C88 C89 121.4(5) . . ?
C90 C89 C88 120.9(5) . . ?
C89 C90 C91 117.6(4) . . ?
C89 C90 C93 121.5(4) . . ?
C91 C90 C93 120.9(4) . . ?
C92 C91 C90 121.5(4) . . ?
C91 C92 C87 120.3(5) . . ?
C95 C93 C90 113.6(4) . . ?
C95 C93 C96 109.9(6) . . ?
C90 C93 C96 110.2(4) . . ?
C95 C93 C94 109.9(5) . . ?
C90 C93 C94 107.2(3) . . ?
C96 C93 C94 105.8(5) . . ?
N28 C97 C98 121.6(4) . . ?
C97 C98 C99 118.5(5) . . ?
C98 C99 C100 118.7(5) . . ?
C101 C100 C99 119.2(5) . . ?
N28 C101 C100 121.4(5) . . ?
N28 C102 C103 111.8(3) . . ?
C104 C103 C108 118.0(4) . . ?
C104 C103 C102 120.9(4) . . ?
C108 C103 C102 121.1(5) . . ?
C103 C104 C105 121.5(4) . . ?
C104 C105 C106 121.2(5) . . ?
C107 C106 C105 117.1(4) . . ?
C107 C106 C109 123.5(4) . . ?
C105 C106 C109 119.4(4) . . ?
C106 C107 C108 121.5(4) . . ?
C107 C108 C103 120.7(5) . . ?
C106 C109 C111 110.3(3) . . ?
C106 C109 C112 111.8(4) . . ?
C111 C109 C112 108.1(4) . . ?
C106 C109 C110 108.3(3) . . ?
C111 C109 C110 109.3(4) . . ?
C112 C109 C110 109.0(4) . . ?
N29 C113 C114 120.8(4) . . ?
C113 C114 C115 119.8(5) . . ?
C114 C115 C116 118.9(4) . . ?
C117 C116 C115 119.5(4) . . ?
C116 C117 N29 121.1(4) . . ?
N29 C118 C119 110.9(3) . . ?
C120 C119 C124 118.3(4) . . ?
C120 C119 C118 120.6(4) . . ?
C124 C119 C118 121.0(4) . . ?
C119 C120 C121 121.2(4) . . ?
C120 C121 C122 121.8(4) . . ?
C121 C122 C123 116.1(4) . . ?
C121 C122 C125 123.8(4) . . ?
C123 C122 C125 120.1(3) . . ?
C124 C123 C122 122.2(4) . . ?
C123 C124 C119 120.3(4) . . ?
C126 C125 C122 112.3(3) . . ?
C126 C125 C128 109.0(4) . . ?
C122 C125 C128 108.1(3) . . ?
C126 C125 C127 108.4(4) . . ?
C122 C125 C127 110.1(3) . . ?
C128 C125 C127 108.9(3) . . ?
N30 C129 C130 119.6(4) . . ?
C129 C130 C131 119.9(4) . . ?
C132 C131 C130 119.0(4) . . ?
C131 C132 C133 119.7(5) . . ?
N30 C133 C132 120.9(5) . . ?
N30 C134 C135 111.3(3) . . ?
C136 C135 C140 118.2(4) . . ?
C136 C135 C134 120.8(5) . . ?
C140 C135 C134 120.9(5) . . ?
C137 C136 C135 121.3(4) . . ?
C136 C137 C138 121.4(4) . . ?
C139 C138 C137 116.8(4) . . ?
C139 C138 C141 122.5(3) . . ?
C137 C138 C141 120.6(4) . . ?
C138 C139 C140 122.4(4) . . ?
C139 C140 C135 119.9(4) . . ?
C138 C141 C144 110.9(3) . . ?
C138 C141 C143 110.5(3) . . ?
C144 C141 C143 107.8(3) . . ?
C138 C141 C142 109.5(3) . . ?
C144 C141 C142 109.5(3) . . ?
C143 C141 C142 108.7(3) . . ?

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
S4 Ni1 S1 C2 -160(2) . . . . ?
S3 Ni1 S1 C2 -172.55(13) . . . . ?
S2 Ni1 S1 C2 3.21(13) . . . . ?
S1 Ni1 S2 C3 -2.07(12) . . . . ?
S4 Ni1 S2 C3 177.52(12) . . . . ?
S3 Ni1 S2 C3 66.7(6) . . . . ?
S1 Ni1 S3 C6 176.23(13) . . . . ?
S4 Ni1 S3 C6 -3.46(13) . . . . ?
S2 Ni1 S3 C6 107.2(6) . . . . ?
S1 Ni1 S4 C7 -10(2) . . . . ?
S3 Ni1 S4 C7 2.47(13) . . . . ?
S2 Ni1 S4 C7 -173.28(13) . . . . ?
S8 Ni2 S5 C10 56.9(9) . . . . ?
S6 Ni2 S5 C10 -2.65(13) . . . . ?
S7 Ni2 S5 C10 175.93(13) . . . . ?
S8 Ni2 S6 C11 -174.30(13) . . . . ?
S7 Ni2 S6 C11 -134.3(14) . . . . ?
S5 Ni2 S6 C11 3.20(13) . . . . ?
S8 Ni2 S7 C14 0.93(13) . . . . ?
S6 Ni2 S7 C14 -39.0(14) . . . . ?
S5 Ni2 S7 C14 -176.53(13) . . . . ?
S6 Ni2 S8 C15 177.10(14) . . . . ?
S7 Ni2 S8 C15 -1.55(14) . . . . ?
S5 Ni2 S8 C15 117.4(9) . . . . ?
S10 Ni3 S9 C18 0.59(13) . . . . ?
S11 Ni3 S9 C18 -179.11(13) . . . . ?
S12 Ni3 S9 C18 -101.3(13) . . . . ?
S9 Ni3 S10 C19 -0.43(13) . . . . ?
S11 Ni3 S10 C19 34(6) . . . . ?
S12 Ni3 S10 C19 177.54(13) . . . . ?
S9 Ni3 S11 C22 176.05(13) . . . . ?
S10 Ni3 S11 C22 141(6) . . . . ?
S12 Ni3 S11 C22 -1.93(14) . . . . ?
S9 Ni3 S12 C23 -76.5(13) . . . . ?
S10 Ni3 S12 C23 -178.44(13) . . . . ?
S11 Ni3 S12 C23 1.25(13) . . . . ?
S16 Ni4 S13 C26 80.9(12) . . . . ?
S15 Ni4 S13 C26 177.50(13) . . . . ?
S14 Ni4 S13 C26 -1.59(13) . . . . ?
S16 Ni4 S14 C27 -175.19(13) . . . . ?
S13 Ni4 S14 C27 2.38(13) . . . . ?
S15 Ni4 S14 C27 -115(3) . . . . ?
S16 Ni4 S15 C30 1.03(14) . . . . ?
S13 Ni4 S15 C30 -176.54(13) . . . . ?
S14 Ni4 S15 C30 -59(3) . . . . ?
S13 Ni4 S16 C31 94.9(12) . . . . ?
S15 Ni4 S16 C31 -1.59(15) . . . . ?
S14 Ni4 S16 C31 177.53(14) . . . . ?
S20 Ni5 S17 C34 -69.0(8) . . . . ?
S18 Ni5 S17 C34 -0.32(15) . . . . ?
S19 Ni5 S17 C34 178.43(15) . . . . ?
S20 Ni5 S18 C35 177.17(13) . . . . ?
S17 Ni5 S18 C35 0.53(13) . . . . ?
S19 Ni5 S18 C35 -132.4(17) . . . . ?
S20 Ni5 S19 C38 -1.37(14) . . . . ?
S17 Ni5 S19 C38 175.30(14) . . . . ?
S18 Ni5 S19 C38 -51.7(18) . . . . ?
S17 Ni5 S20 C39 -111.6(8) . . . . ?
S18 Ni5 S20 C39 179.59(13) . . . . ?
S19 Ni5 S20 C39 0.91(13) . . . . ?
S23 Ni6 S21 C42 177.97(13) . . . . ?
S24 Ni6 S21 C42 116.0(6) . . . . ?
S22 Ni6 S21 C42 -1.85(14) . . . . ?
S21 Ni6 S22 C43 1.98(12) . . . . ?
S23 Ni6 S22 C43 -3.6(16) . . . . ?
S24 Ni6 S22 C43 -173.76(12) . . . . ?
S21 Ni6 S23 C46 -174.56(13) . . . . ?
S24 Ni6 S23 C46 1.19(13) . . . . ?
S22 Ni6 S23 C46 -168.9(16) . . . . ?
S21 Ni6 S24 C47 60.3(6) . . . . ?
S23 Ni6 S24 C47 -1.41(14) . . . . ?
S22 Ni6 S24 C47 178.27(14) . . . . ?
N1 C1 C2 C3 152(6) . . . . ?
N1 C1 C2 S1 -28(6) . . . . ?
Ni1 S1 C2 C3 -4.2(3) . . . . ?
Ni1 S1 C2 C1 175.1(2) . . . . ?
C1 C2 C3 C4 3.2(6) . . . . ?
S1 C2 C3 C4 -177.5(3) . . . . ?
C1 C2 C3 S2 -176.4(3) . . . . ?
S1 C2 C3 S2 2.9(4) . . . . ?
Ni1 S2 C3 C2 0.0(3) . . . . ?
Ni1 S2 C3 C4 -179.6(2) . . . . ?
C2 C3 C4 N2 99(15) . . . . ?
S2 C3 C4 N2 -82(15) . . . . ?
N3 C5 C6 C7 -106(17) . . . . ?
N3 C5 C6 S3 73(18) . . . . ?
Ni1 S3 C6 C7 4.1(3) . . . . ?
Ni1 S3 C6 C5 -174.8(3) . . . . ?
C5 C6 C7 C8 -2.6(6) . . . . ?
S3 C6 C7 C8 178.5(3) . . . . ?
C5 C6 C7 S4 176.4(3) . . . . ?
S3 C6 C7 S4 -2.5(5) . . . . ?
Ni1 S4 C7 C6 -0.6(3) . . . . ?
Ni1 S4 C7 C8 178.4(3) . . . . ?
C6 C7 C8 N4 -104(11) . . . . ?
S4 C7 C8 N4 77(11) . . . . ?
N5 C9 C10 C11 78(18) . . . . ?
N5 C9 C10 S5 -102(18) . . . . ?
Ni2 S5 C10 C11 1.4(3) . . . . ?
Ni2 S5 C10 C9 -178.6(3) . . . . ?
C9 C10 C11 C12 2.9(6) . . . . ?
S5 C10 C11 C12 -177.1(3) . . . . ?
C9 C10 C11 S6 -178.7(3) . . . . ?
S5 C10 C11 S6 1.3(5) . . . . ?
Ni2 S6 C11 C10 -3.3(3) . . . . ?
Ni2 S6 C11 C12 175.2(3) . . . . ?
C10 C11 C12 N6 133(14) . . . . ?
S6 C11 C12 N6 -46(14) . . . . ?
N7 C13 C14 C15 -99(16) . . . . ?
N7 C13 C14 S7 80(16) . . . . ?
Ni2 S7 C14 C15 0.1(3) . . . . ?
Ni2 S7 C14 C13 -179.5(3) . . . . ?
C13 C14 C15 C16 -3.0(6) . . . . ?
S7 C14 C15 C16 177.4(3) . . . . ?
C13 C14 C15 S8 178.0(3) . . . . ?
S7 C14 C15 S8 -1.6(5) . . . . ?
Ni2 S8 C15 C14 2.1(3) . . . . ?
Ni2 S8 C15 C16 -176.9(3) . . . . ?
C14 C15 C16 N8 -151(8) . . . . ?
S8 C15 C16 N8 28(8) . . . . ?
N9 C17 C18 C19 151(10) . . . . ?
N9 C17 C18 S9 -29(11) . . . . ?
Ni3 S9 C18 C19 -0.7(3) . . . . ?
Ni3 S9 C18 C17 178.6(3) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
S9 C18 C19 C20 179.4(3) . . . . ?
C17 C18 C19 S10 -178.8(3) . . . . ?
S9 C18 C19 S10 0.4(4) . . . . ?
Ni3 S10 C19 C18 0.1(3) . . . . ?
Ni3 S10 C19 C20 -178.9(3) . . . . ?
C18 C19 C20 N10 111(40) . . . . ?
S10 C19 C20 N10 -70(40) . . . . ?
N11 C21 C22 C23 -82(19) . . . . ?
N11 C21 C22 S11 97(19) . . . . ?
Ni3 S11 C22 C23 2.5(3) . . . . ?
Ni3 S11 C22 C21 -176.8(3) . . . . ?
C21 C22 C23 C24 -1.8(6) . . . . ?
S11 C22 C23 C24 179.0(3) . . . . ?
C21 C22 C23 S12 177.5(3) . . . . ?
S11 C22 C23 S12 -1.7(5) . . . . ?
Ni3 S12 C23 C22 0.0(3) . . . . ?
Ni3 S12 C23 C24 179.3(3) . . . . ?
C22 C23 C24 N12 -133(14) . . . . ?
S12 C23 C24 N12 48(15) . . . . ?
N13 C25 C26 C27 90(22) . . . . ?
N13 C25 C26 S13 -90(22) . . . . ?
Ni4 S13 C26 C27 0.1(3) . . . . ?
Ni4 S13 C26 C25 179.9(3) . . . . ?
C25 C26 C27 C28 3.4(6) . . . . ?
S13 C26 C27 C28 -176.9(3) . . . . ?
C25 C26 C27 S14 -177.7(3) . . . . ?
S13 C26 C27 S14 2.0(5) . . . . ?
Ni4 S14 C27 C26 -3.0(3) . . . . ?
Ni4 S14 C27 C28 175.9(3) . . . . ?
C26 C27 C28 N14 87(34) . . . . ?
S14 C27 C28 N14 -92(34) . . . . ?
N15 C29 C30 C31 -120(26) . . . . ?
N15 C29 C30 S15 62(26) . . . . ?
Ni4 S15 C30 C31 0.0(3) . . . . ?
Ni4 S15 C30 C29 178.0(3) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
S15 C30 C31 C32 177.0(3) . . . . ?
C29 C30 C31 S16 -179.4(3) . . . . ?
S15 C30 C31 S16 -1.4(5) . . . . ?
Ni4 S16 C31 C30 2.1(4) . . . . ?
Ni4 S16 C31 C32 -176.5(3) . . . . ?
C30 C31 C32 N16 -163(11) . . . . ?
S16 C31 C32 N16 16(11) . . . . ?
N17 C33 C34 C35 -153(100) . . . . ?
N17 C33 C34 S17 27(100) . . . . ?
Ni5 S17 C34 C35 0.0(3) . . . . ?
Ni5 S17 C34 C33 179.6(3) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
S17 C34 C35 C36 179.5(3) . . . . ?
C33 C34 C35 S18 -179.1(3) . . . . ?
S17 C34 C35 S18 0.5(5) . . . . ?
Ni5 S18 C35 C34 -0.7(3) . . . . ?
Ni5 S18 C35 C36 -179.7(3) . . . . ?
C34 C35 C36 N18 155(18) . . . . ?
S18 C35 C36 N18 -26(18) . . . . ?
N19 C37 C38 C39 -41(16) . . . . ?
N19 C37 C38 S19 139(16) . . . . ?
Ni5 S19 C38 C39 1.8(3) . . . . ?
Ni5 S19 C38 C37 -177.6(3) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
S19 C38 C39 C40 -179.1(3) . . . . ?
C37 C38 C39 S20 178.2(3) . . . . ?
S19 C38 C39 S20 -1.2(5) . . . . ?
Ni5 S20 C39 C38 -0.1(3) . . . . ?
Ni5 S20 C39 C40 177.9(2) . . . . ?
C38 C39 C40 N20 29(24) . . . . ?
S20 C39 C40 N20 -149(24) . . . . ?
N21 C41 C42 C43 -151(33) . . . . ?
N21 C41 C42 S21 28(33) . . . . ?
Ni6 S21 C42 C43 1.2(3) . . . . ?
Ni6 S21 C42 C41 -177.6(3) . . . . ?
C41 C42 C43 C44 2.1(6) . . . . ?
S21 C42 C43 C44 -176.6(3) . . . . ?
C41 C42 C43 S22 179.2(3) . . . . ?
S21 C42 C43 S22 0.4(4) . . . . ?
Ni6 S22 C43 C42 -1.8(3) . . . . ?
Ni6 S22 C43 C44 175.3(3) . . . . ?
C42 C43 C44 N22 22(31) . . . . ?
S22 C43 C44 N22 -156(31) . . . . ?
N23 C45 C46 C47 178(100) . . . . ?
N23 C45 C46 S23 1(8) . . . . ?
Ni6 S23 C46 C47 -0.7(3) . . . . ?
Ni6 S23 C46 C45 176.3(3) . . . . ?
C45 C46 C47 C48 0.7(6) . . . . ?
S23 C46 C47 C48 177.5(3) . . . . ?
C45 C46 C47 S24 -177.3(3) . . . . ?
S23 C46 C47 S24 -0.5(5) . . . . ?
Ni6 S24 C47 C46 1.4(3) . . . . ?
Ni6 S24 C47 C48 -176.7(3) . . . . ?
C46 C47 C48 N24 -118(23) . . . . ?
S24 C47 C48 N24 60(23) . . . . ?
C53 N25 C49 C50 0.3(6) . . . . ?
C54 N25 C49 C50 -179.6(3) . . . . ?
N25 C49 C50 C51 -1.2(6) . . . . ?
C49 C50 C51 C52 0.6(6) . . . . ?
C50 C51 C52 C53 0.8(6) . . . . ?
C49 N25 C53 C52 1.2(6) . . . . ?
C54 N25 C53 C52 -178.9(3) . . . . ?
C51 C52 C53 N25 -1.7(6) . . . . ?
C53 N25 C54 C55 -110.4(4) . . . . ?
C49 N25 C54 C55 69.5(5) . . . . ?
N25 C54 C55 C56 84.6(5) . . . . ?
N25 C54 C55 C60 -96.4(5) . . . . ?
C60 C55 C56 C57 1.3(6) . . . . ?
C54 C55 C56 C57 -179.6(4) . . . . ?
C55 C56 C57 C58 -0.5(6) . . . . ?
C56 C57 C58 C59 -0.4(6) . . . . ?
C56 C57 C58 C61 177.2(3) . . . . ?
C57 C58 C59 C60 0.7(6) . . . . ?
C61 C58 C59 C60 -177.0(4) . . . . ?
C58 C59 C60 C55 0.0(6) . . . . ?
C56 C55 C60 C59 -1.0(6) . . . . ?
C54 C55 C60 C59 179.9(4) . . . . ?
C57 C58 C61 C63 126.0(4) . . . . ?
C59 C58 C61 C63 -56.5(5) . . . . ?
C57 C58 C61 C64 -114.6(4) . . . . ?
C59 C58 C61 C64 62.9(5) . . . . ?
C57 C58 C61 C62 5.0(5) . . . . ?
C59 C58 C61 C62 -177.4(4) . . . . ?
C69 N26 C65 C66 -0.4(6) . . . . ?
C70 N26 C65 C66 179.1(4) . . . . ?
N26 C65 C66 C67 1.4(7) . . . . ?
C65 C66 C67 C68 -1.9(8) . . . . ?
C66 C67 C68 C69 1.6(7) . . . . ?
C65 N26 C69 C68 0.1(6) . . . . ?
C70 N26 C69 C68 -179.4(4) . . . . ?
C67 C68 C69 N26 -0.7(7) . . . . ?
C69 N26 C70 C71 86.1(5) . . . . ?
C65 N26 C70 C71 -93.5(5) . . . . ?
N26 C70 C71 C72 76.8(5) . . . . ?
N26 C70 C71 C76 -104.2(5) . . . . ?
C76 C71 C72 C73 1.1(6) . . . . ?
C70 C71 C72 C73 -179.8(4) . . . . ?
C71 C72 C73 C74 0.2(6) . . . . ?
C72 C73 C74 C75 -1.8(6) . . . . ?
C72 C73 C74 C77 176.2(4) . . . . ?
C73 C74 C75 C76 2.0(6) . . . . ?
C77 C74 C75 C76 -176.0(3) . . . . ?
C72 C71 C76 C75 -0.9(6) . . . . ?
C70 C71 C76 C75 -180.0(4) . . . . ?
C74 C75 C76 C71 -0.7(6) . . . . ?
C73 C74 C77 C79 122.5(4) . . . . ?
C75 C74 C77 C79 -59.7(5) . . . . ?
C73 C74 C77 C78 1.8(5) . . . . ?
C75 C74 C77 C78 179.7(3) . . . . ?
C73 C74 C77 C80 -118.2(4) . . . . ?
C75 C74 C77 C80 59.7(4) . . . . ?
C85 N27 C81 C82 0.5(6) . . . . ?
C86 N27 C81 C82 -178.0(4) . . . . ?
N27 C81 C82 C83 -1.0(6) . . . . ?
C81 C82 C83 C84 1.0(7) . . . . ?
C82 C83 C84 C85 -0.5(7) . . . . ?
C81 N27 C85 C84 0.0(6) . . . . ?
C86 N27 C85 C84 178.5(4) . . . . ?
C83 C84 C85 N27 0.1(7) . . . . ?
C81 N27 C86 C87 80.0(5) . . . . ?
C85 N27 C86 C87 -98.6(5) . . . . ?
N27 C86 C87 C88 86.4(5) . . . . ?
N27 C86 C87 C92 -92.4(5) . . . . ?
C92 C87 C88 C89 0.1(7) . . . . ?
C86 C87 C88 C89 -178.7(4) . . . . ?
C87 C88 C89 C90 0.9(8) . . . . ?
C88 C89 C90 C91 -1.8(7) . . . . ?
C88 C89 C90 C93 176.4(4) . . . . ?
C89 C90 C91 C92 1.8(6) . . . . ?
C93 C90 C91 C92 -176.3(4) . . . . ?
C90 C91 C92 C87 -0.9(6) . . . . ?
C88 C87 C92 C91 -0.1(6) . . . . ?
C86 C87 C92 C91 178.8(4) . . . . ?
C89 C90 C93 C95 10.7(7) . . . . ?
C91 C90 C93 C95 -171.2(6) . . . . ?
C89 C90 C93 C96 134.5(6) . . . . ?
C91 C90 C93 C96 -47.4(6) . . . . ?
C89 C90 C93 C94 -110.8(5) . . . . ?
C91 C90 C93 C94 67.2(5) . . . . ?
C101 N28 C97 C98 0.5(6) . . . . ?
C102 N28 C97 C98 179.9(4) . . . . ?
N28 C97 C98 C99 0.3(7) . . . . ?
C97 C98 C99 C100 -0.7(7) . . . . ?
C98 C99 C100 C101 0.3(8) . . . . ?
C97 N28 C101 C100 -1.0(7) . . . . ?
C102 N28 C101 C100 179.7(4) . . . . ?
C99 C100 C101 N28 0.6(8) . . . . ?
C101 N28 C102 C103 -96.1(5) . . . . ?
C97 N28 C102 C103 84.6(5) . . . . ?
N28 C102 C103 C104 -110.0(5) . . . . ?
N28 C102 C103 C108 70.0(5) . . . . ?
C108 C103 C104 C105 -0.2(6) . . . . ?
C102 C103 C104 C105 179.8(4) . . . . ?
C103 C104 C105 C106 -1.7(7) . . . . ?
C104 C105 C106 C107 3.2(6) . . . . ?
C104 C105 C106 C109 -175.7(4) . . . . ?
C105 C106 C107 C108 -2.9(6) . . . . ?
C109 C106 C107 C108 175.9(4) . . . . ?
C106 C107 C108 C103 1.1(7) . . . . ?
C104 C103 C108 C107 0.5(6) . . . . ?
C102 C103 C108 C107 -179.5(4) . . . . ?
C107 C106 C109 C111 124.3(4) . . . . ?
C105 C106 C109 C111 -56.9(5) . . . . ?
C107 C106 C109 C112 4.0(5) . . . . ?
C105 C106 C109 C112 -177.2(4) . . . . ?
C107 C106 C109 C110 -116.1(4) . . . . ?
C105 C106 C109 C110 62.8(5) . . . . ?
C117 N29 C113 C114 -0.1(6) . . . . ?
C118 N29 C113 C114 -179.1(4) . . . . ?
N29 C113 C114 C115 0.4(7) . . . . ?
C113 C114 C115 C116 -0.5(7) . . . . ?
C114 C115 C116 C117 0.4(7) . . . . ?
C115 C116 C117 N29 -0.2(6) . . . . ?
C113 N29 C117 C116 0.0(6) . . . . ?
C118 N29 C117 C116 179.0(4) . . . . ?
C113 N29 C118 C119 95.8(5) . . . . ?
C117 N29 C118 C119 -83.1(5) . . . . ?
N29 C118 C119 C120 94.3(5) . . . . ?
N29 C118 C119 C124 -85.5(5) . . . . ?
C124 C119 C120 C121 1.9(6) . . . . ?
C118 C119 C120 C121 -177.9(4) . . . . ?
C119 C120 C121 C122 0.2(6) . . . . ?
C120 C121 C122 C123 -2.0(6) . . . . ?
C120 C121 C122 C125 175.5(4) . . . . ?
C121 C122 C123 C124 1.8(5) . . . . ?
C125 C122 C123 C124 -175.8(3) . . . . ?
C122 C123 C124 C119 0.3(6) . . . . ?
C120 C119 C124 C123 -2.1(6) . . . . ?
C118 C119 C124 C123 177.7(4) . . . . ?
C121 C122 C125 C126 8.3(5) . . . . ?
C123 C122 C125 C126 -174.3(4) . . . . ?
C121 C122 C125 C128 -112.0(4) . . . . ?
C123 C122 C125 C128 65.4(4) . . . . ?
C121 C122 C125 C127 129.2(4) . . . . ?
C123 C122 C125 C127 -53.5(5) . . . . ?
C133 N30 C129 C130 0.9(6) . . . . ?
C134 N30 C129 C130 -179.5(4) . . . . ?
N30 C129 C130 C131 -0.8(6) . . . . ?
C129 C130 C131 C132 0.1(7) . . . . ?
C130 C131 C132 C133 0.5(8) . . . . ?
C129 N30 C133 C132 -0.2(7) . . . . ?
C134 N30 C133 C132 -179.9(4) . . . . ?
C131 C132 C133 N30 -0.5(8) . . . . ?
C133 N30 C134 C135 -113.2(5) . . . . ?
C129 N30 C134 C135 67.1(6) . . . . ?
N30 C134 C135 C136 -101.5(5) . . . . ?
N30 C134 C135 C140 79.2(6) . . . . ?
C140 C135 C136 C137 -1.0(6) . . . . ?
C134 C135 C136 C137 179.8(4) . . . . ?
C135 C136 C137 C138 1.0(6) . . . . ?
C136 C137 C138 C139 -0.1(6) . . . . ?
C136 C137 C138 C141 -178.7(4) . . . . ?
C137 C138 C139 C140 -0.7(6) . . . . ?
C141 C138 C139 C140 177.8(4) . . . . ?
C138 C139 C140 C135 0.7(7) . . . . ?
C136 C135 C140 C139 0.1(6) . . . . ?
C134 C135 C140 C139 179.4(4) . . . . ?
C139 C138 C141 C144 26.4(5) . . . . ?
C137 C138 C141 C144 -155.1(3) . . . . ?
C139 C138 C141 C143 145.9(4) . . . . ?
C137 C138 C141 C143 -35.7(5) . . . . ?
C139 C138 C141 C142 -94.5(4) . . . . ?
C137 C138 C141 C142 84.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        70.91
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.142
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1039178'
_audit_update_record             
;
2014-12-15 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 N5 Ni S4'
_chemical_formula_weight         565.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.1729(6)
_cell_length_b                   11.8460(8)
_cell_length_c                   13.1452(9)
_cell_angle_alpha                72.777(6)
_cell_angle_beta                 80.246(6)
_cell_angle_gamma                72.508(6)
_cell_volume                     1296.17(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             582.0
_exptl_absorpt_coefficient_mu    4.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_T_max  0.527
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            8518
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         70.72
_reflns_number_total             4883
_reflns_number_gt                4179
_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)+(0.0945P)²+0.5290P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4883
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.1464
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.60545(5) 0.04853(4) 0.59988(3) 0.03248(17) Uani 1 1 d . . .
S1 S 0.42048(8) 0.09161(6) 0.71753(5) 0.03630(19) Uani 1 1 d . . .
S2 S 0.72802(9) -0.10854(7) 0.71258(6) 0.0448(2) Uani 1 1 d . . .
S3 S 0.48394(9) 0.20270(6) 0.48415(6) 0.0383(2) Uani 1 1 d . . .
S4 S 0.78824(9) -0.00038(7) 0.48340(6) 0.0423(2) Uani 1 1 d . . .
N1 N 0.2930(4) -0.0176(3) 1.0025(2) 0.0573(8) Uani 1 1 d . . .
N2 N 0.6876(5) -0.2927(3) 0.9930(3) 0.0806(12) Uani 1 1 d . . .
N3 N 0.5103(4) 0.3626(3) 0.1950(2) 0.0574(8) Uani 1 1 d . . .
N4 N 0.9123(4) 0.0757(3) 0.1985(2) 0.0611(8) Uani 1 1 d . . .
N5 N 0.2289(3) 0.7404(2) 0.14757(18) 0.0409(6) Uani 1 1 d . . .
C1 C 0.3732(4) -0.0218(3) 0.9261(2) 0.0427(7) Uani 1 1 d . . .
C2 C 0.4739(4) -0.0242(3) 0.8309(2) 0.0369(6) Uani 1 1 d . . .
C3 C 0.6083(4) -0.1131(3) 0.8282(2) 0.0403(7) Uani 1 1 d . . .
C4 C 0.6524(5) -0.2125(3) 0.9205(3) 0.0537(9) Uani 1 1 d . . .
C5 C 0.5491(4) 0.2879(3) 0.2715(2) 0.0429(7) Uani 1 1 d . . .
C6 C 0.5980(3) 0.1972(3) 0.3673(2) 0.0355(6) Uani 1 1 d . . .
C7 C 0.7325(4) 0.1067(3) 0.3667(2) 0.0369(6) Uani 1 1 d . . .
C8 C 0.8309(4) 0.0925(3) 0.2719(3) 0.0452(7) Uani 1 1 d . . .
C9 C 0.3075(4) 0.6428(3) 0.1124(3) 0.0515(8) Uani 1 1 d . . .
H9 H 0.4046 0.5998 0.1345 0.062 Uiso 1 1 calc R . .
C10 C 0.2471(5) 0.6050(4) 0.0440(3) 0.0609(10) Uani 1 1 d . . .
H10 H 0.3017 0.5358 0.0208 0.073 Uiso 1 1 calc R . .
C11 C 0.1071(6) 0.6695(4) 0.0104(3) 0.0619(10) Uani 1 1 d . . .
H11 H 0.0652 0.6454 -0.0367 0.074 Uiso 1 1 calc R . .
C12 C 0.0269(5) 0.7707(4) 0.0461(3) 0.0559(9) Uani 1 1 d . . .
H12 H -0.0696 0.8155 0.0238 0.067 Uiso 1 1 calc R . .
C13 C 0.0915(4) 0.8045(3) 0.1150(2) 0.0463(7) Uani 1 1 d . . .
H13 H 0.0386 0.8733 0.1393 0.056 Uiso 1 1 calc R . .
C14 C 0.2959(5) 0.7770(4) 0.2253(3) 0.0606(11) Uani 1 1 d . . .
H14A H 0.2595 0.8651 0.2149 0.073 Uiso 1 1 calc R . .
H14B H 0.4069 0.7558 0.2120 0.073 Uiso 1 1 calc R . .
C15 C 0.2515(5) 0.7134(3) 0.3393(2) 0.0488(8) Uani 1 1 d . . .
C16 C 0.3341(4) 0.5974(4) 0.3873(3) 0.0594(9) Uani 1 1 d . . .
H16 H 0.4197 0.5577 0.3498 0.071 Uiso 1 1 calc R . .
C17 C 0.2911(4) 0.5386(4) 0.4917(3) 0.0560(9) Uani 1 1 d . . .
H17 H 0.3494 0.4604 0.5230 0.067 Uiso 1 1 calc R . .
C18 C 0.1637(4) 0.5939(3) 0.5496(2) 0.0365(6) Uani 1 1 d . A .
C19 C 0.0886(5) 0.7109(3) 0.5016(3) 0.0621(10) Uani 1 1 d . . .
H19 H 0.0058 0.7531 0.5393 0.075 Uiso 1 1 calc R . .
C20 C 0.1325(6) 0.7688(3) 0.3973(3) 0.0684(12) Uani 1 1 d . . .
H20 H 0.0775 0.8485 0.3670 0.082 Uiso 1 1 calc R . .
C21 C 0.1106(4) 0.5277(3) 0.6629(2) 0.0410(7) Uani 1 1 d . . .
C22 C -0.0669(8) 0.5419(7) 0.6640(5) 0.067(2) Uani 0.668(9) 1 d P A 1
H22A H -0.1058 0.5043 0.7345 0.101 Uiso 0.668(9) 1 calc PR A 1
H22B H -0.0822 0.5026 0.6139 0.101 Uiso 0.668(9) 1 calc PR A 1
H22C H -0.1204 0.6273 0.6444 0.101 Uiso 0.668(9) 1 calc PR A 1
C23 C 0.1243(12) 0.5943(8) 0.7423(5) 0.083(4) Uani 0.668(9) 1 d P A 1
H23A H 0.0825 0.6810 0.7147 0.125 Uiso 0.668(9) 1 calc PR A 1
H23B H 0.2304 0.5779 0.7531 0.125 Uiso 0.668(9) 1 calc PR A 1
H23C H 0.0686 0.5662 0.8092 0.125 Uiso 0.668(9) 1 calc PR A 1
C24 C 0.1855(10) 0.3966(6) 0.6937(6) 0.077(3) Uani 0.668(9) 1 d P A 1
H24A H 0.1411 0.3602 0.7626 0.115 Uiso 0.668(9) 1 calc PR A 1
H24B H 0.2931 0.3843 0.6969 0.115 Uiso 0.668(9) 1 calc PR A 1
H24C H 0.1716 0.3590 0.6419 0.115 Uiso 0.668(9) 1 calc PR A 1
C22' C 0.2664(19) 0.462(2) 0.7278(10) 0.101(8) Uani 0.332(9) 1 d P A 2
H22D H 0.3104 0.5235 0.7331 0.151 Uiso 0.332(9) 1 calc PR A 2
H22E H 0.3394 0.4080 0.6898 0.151 Uiso 0.332(9) 1 calc PR A 2
H22F H 0.2398 0.4152 0.7982 0.151 Uiso 0.332(9) 1 calc PR A 2
C23' C 0.079(2) 0.4103(13) 0.6521(9) 0.077(5) Uani 0.332(9) 1 d P A 2
H23D H 0.0632 0.3579 0.7220 0.115 Uiso 0.332(9) 1 calc PR A 2
H23E H 0.1652 0.3678 0.6129 0.115 Uiso 0.332(9) 1 calc PR A 2
H23F H -0.0111 0.4327 0.6148 0.115 Uiso 0.332(9) 1 calc PR A 2
C24' C 0.001(5) 0.593(2) 0.7225(15) 0.27(3) Uani 0.332(9) 1 d P A 2
H24D H -0.0512 0.5382 0.7747 0.408 Uiso 0.332(9) 1 calc PR A 2
H24E H -0.0722 0.6542 0.6768 0.408 Uiso 0.332(9) 1 calc PR A 2
H24F H 0.0471 0.6310 0.7581 0.408 Uiso 0.332(9) 1 calc PR A 2


_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 S4 2.1360(9) . ?
Ni1 S1 2.1421(8) . ?
Ni1 S2 2.1437(9) . ?
Ni1 S3 2.1443(8) . ?
S1 C2 1.725(3) . ?
S2 C3 1.714(3) . ?
S3 C6 1.712(3) . ?
S4 C7 1.716(3) . ?
N1 C1 1.144(5) . ?
N2 C4 1.139(5) . ?
N3 C5 1.151(4) . ?
N4 C8 1.144(4) . ?
N5 C13 1.327(4) . ?
N5 C9 1.332(4) . ?
N5 C14 1.499(4) . ?
C1 C2 1.426(5) . ?
C2 C3 1.363(5) . ?
C3 C4 1.434(4) . ?
C5 C6 1.430(4) . ?
C6 C7 1.371(4) . ?
C7 C8 1.431(4) . ?
C9 C10 1.368(5) . ?
C10 C11 1.353(6) . ?
C11 C12 1.372(6) . ?
C12 C13 1.368(5) . ?
C14 C15 1.513(4) . ?
C15 C20 1.337(6) . ?
C15 C16 1.373(5) . ?
C16 C17 1.392(5) . ?
C17 C18 1.382(5) . ?
C18 C19 1.360(5) . ?
C18 C21 1.537(4) . ?
C19 C20 1.391(5) . ?
C21 C24' 1.359(18) . ?
C21 C24 1.459(7) . ?
C21 C23 1.524(6) . ?
C21 C23' 1.553(11) . ?
C21 C22 1.584(7) . ?
C21 C22' 1.652(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
S4 Ni1 S1 178.02(3) . . ?
S4 Ni1 S2 86.50(3) . . ?
S1 Ni1 S2 92.55(3) . . ?
S4 Ni1 S3 92.42(3) . . ?
S1 Ni1 S3 88.51(3) . . ?
S2 Ni1 S3 178.46(3) . . ?
C2 S1 Ni1 103.21(11) . . ?
C3 S2 Ni1 103.63(11) . . ?
C6 S3 Ni1 103.65(11) . . ?
C7 S4 Ni1 103.73(11) . . ?
C13 N5 C9 120.5(3) . . ?
C13 N5 C14 120.0(3) . . ?
C9 N5 C14 119.5(3) . . ?
N1 C1 C2 178.5(3) . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 S1 120.4(2) . . ?
C1 C2 S1 117.4(2) . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 S2 120.1(2) . . ?
C4 C3 S2 118.5(3) . . ?
N2 C4 C3 178.9(4) . . ?
N3 C5 C6 178.7(3) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 S3 120.1(2) . . ?
C5 C6 S3 118.6(2) . . ?
C6 C7 C8 123.6(3) . . ?
C6 C7 S4 120.1(2) . . ?
C8 C7 S4 116.3(2) . . ?
N4 C8 C7 176.9(4) . . ?
N5 C9 C10 120.7(4) . . ?
C11 C10 C9 119.2(4) . . ?
C10 C11 C12 119.8(3) . . ?
C13 C12 C11 118.8(4) . . ?
N5 C13 C12 120.8(3) . . ?
N5 C14 C15 110.9(2) . . ?
C20 C15 C16 117.7(3) . . ?
C20 C15 C14 121.3(4) . . ?
C16 C15 C14 121.0(4) . . ?
C15 C16 C17 120.7(4) . . ?
C18 C17 C16 121.4(3) . . ?
C19 C18 C17 116.4(3) . . ?
C19 C18 C21 121.6(3) . . ?
C17 C18 C21 121.9(3) . . ?
C18 C19 C20 121.6(4) . . ?
C15 C20 C19 122.0(3) . . ?
C24' C21 C24 126.7(9) . . ?
C24' C21 C23 49(2) . . ?
C24 C21 C23 112.9(5) . . ?
C24' C21 C18 119.2(8) . . ?
C24 C21 C18 114.0(4) . . ?
C23 C21 C18 109.4(3) . . ?
C24' C21 C23' 115(2) . . ?
C24 C21 C23' 44.6(7) . . ?
C23 C21 C23' 144.3(5) . . ?
C18 C21 C23' 105.9(5) . . ?
C24' C21 C22 57(2) . . ?
C24 C21 C22 107.0(5) . . ?
C23 C21 C22 106.1(5) . . ?
C18 C21 C22 106.8(3) . . ?
C23' C21 C22 67.9(8) . . ?
C24' C21 C22' 109.5(19) . . ?
C24 C21 C22' 53.7(8) . . ?
C23 C21 C22' 66.8(8) . . ?
C18 C21 C22' 106.3(5) . . ?
C23' C21 C22' 98.3(10) . . ?
C22 C21 C22' 146.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        70.72
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.144
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       'Magnetic properties'
