# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_200K
_database_code_depnum_ccdc_archive 'CCDC 1560735'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 N6 Ni S6, 4(C8 H15 N2)'
_chemical_formula_sum            'C38 H60 N14 Ni S6'
_chemical_formula_weight         964.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.7258(6)
_cell_length_b                   16.6834(9)
_cell_length_c                   22.5773(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.6800(10)
_cell_angle_gamma                90
_cell_volume                     5044.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5058
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      20.23

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.675
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromador  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8590
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.531
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8590
_reflns_number_gt                5392
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+4.0078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8590
_refine_ls_number_parameters     569
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0753
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.48530(3) 0.07697(2) 0.24417(2) 0.03081(12) Uani 1 1 d . . . . .
N1 N 0.6082(2) 0.09025(16) 0.20303(12) 0.0386(7) Uani 1 1 d . . . . .
C1 C 0.6787(2) 0.09304(18) 0.18291(14) 0.0317(8) Uani 1 1 d . . . . .
S1 S 0.77891(6) 0.09875(6) 0.15457(4) 0.0451(3) Uani 1 1 d . . . . .
N2 N 0.5354(2) 0.17192(17) 0.30196(13) 0.0399(7) Uani 1 1 d . . . . .
C2 C 0.5770(3) 0.2166(2) 0.33784(16) 0.0401(9) Uani 1 1 d . . . . .
S2 S 0.63782(9) 0.27795(7) 0.38937(5) 0.0738(4) Uani 1 1 d . . . . .
N3 N 0.3616(2) 0.05823(16) 0.28385(13) 0.0410(7) Uani 1 1 d . . . . .
C3 C 0.2922(2) 0.0404(2) 0.30176(15) 0.0346(8) Uani 1 1 d . . . . .
S3 S 0.19270(6) 0.01748(6) 0.32719(5) 0.0522(3) Uani 1 1 d . . . . .
N4 N 0.56759(19) -0.00078(17) 0.30758(12) 0.0377(7) Uani 1 1 d . . . . .
C4 C 0.6165(2) -0.0481(2) 0.33771(14) 0.0301(8) Uani 1 1 d . . . . .
S4 S 0.68515(7) -0.11589(6) 0.38050(4) 0.0455(3) Uani 1 1 d . . . . .
N5 N 0.4019(2) 0.15372(17) 0.18067(13) 0.0417(7) Uani 1 1 d . . . . .
C5 C 0.3534(2) 0.1899(2) 0.14130(16) 0.0373(9) Uani 1 1 d . . . . .
S5 S 0.28391(8) 0.23908(7) 0.08520(5) 0.0663(3) Uani 1 1 d . . . . .
N6 N 0.4386(2) -0.02024(18) 0.18673(13) 0.0416(7) Uani 1 1 d . . . . .
C6 C 0.4132(2) -0.0804(2) 0.16299(14) 0.0345(8) Uani 1 1 d . . . . .
S6 S 0.37718(8) -0.16633(6) 0.12965(5) 0.0576(3) Uani 1 1 d . . . . .
N10 N 0.47679(19) 0.11092(16) 0.00793(12) 0.0354(7) Uani 1 1 d . . . . .
C11 C 0.4223(3) 0.1122(2) -0.05083(15) 0.0459(10) Uani 1 1 d . . . . .
H11 H 0.4429 0.1345 -0.0848 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3348(3) 0.0765(2) -0.05150(17) 0.0478(9) Uani 1 1 d . . . . .
H12 H 0.2816 0.0689 -0.0859 0.057 Uiso 1 1 calc R U . . .
N13 N 0.3365(2) 0.05276(17) 0.00707(14) 0.0433(8) Uani 1 1 d . . . . .
C14 C 0.4228(3) 0.0746(2) 0.04169(16) 0.0416(9) Uani 1 1 d . . . . .
H14 H 0.4429 0.0656 0.0842 0.050 Uiso 1 1 calc R U . . .
C15 C 0.2540(3) 0.0154(3) 0.0283(2) 0.0733(13) Uani 1 1 d . . . . .
H15A H 0.2751 0.0035 0.0717 0.110 Uiso 1 1 calc R U . . .
H15B H 0.2347 -0.0345 0.0058 0.110 Uiso 1 1 calc R U . . .
H15C H 0.1969 0.0521 0.0215 0.110 Uiso 1 1 calc R U . . .
C16 C 0.5760(2) 0.1465(2) 0.03074(16) 0.0454(10) Uani 1 1 d . . . . .
H16A H 0.6105 0.1516 -0.0032 0.055 Uiso 1 1 calc R U . . .
H16B H 0.6160 0.1102 0.0614 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5702(2) 0.2282(2) 0.05911(16) 0.0474(10) Uani 1 1 d . . . . .
H17A H 0.6384 0.2446 0.0800 0.057 Uiso 1 1 calc R U . . .
H17B H 0.5298 0.2236 0.0902 0.057 Uiso 1 1 calc R U . . .
C18 C 0.5257(3) 0.2933(2) 0.01453(18) 0.0622(12) Uani 1 1 d . . . . .
H18A H 0.5664 0.2990 -0.0164 0.075 Uiso 1 1 calc R U . . .
H18B H 0.4574 0.2774 -0.0066 0.075 Uiso 1 1 calc R U . . .
C19 C 0.5211(3) 0.3727(3) 0.0454(2) 0.0830(15) Uani 1 1 d . . . . .
H19A H 0.5881 0.3875 0.0680 0.125 Uiso 1 1 calc R U . . .
H19B H 0.4761 0.3686 0.0735 0.125 Uiso 1 1 calc R U . . .
H19C H 0.4961 0.4138 0.0148 0.125 Uiso 1 1 calc R U . . .
N20 N -0.01538(19) 0.39515(15) -0.02167(12) 0.0314(7) Uani 1 1 d . . . . .
C21 C 0.0292(3) 0.39371(19) 0.03862(15) 0.0390(9) Uani 1 1 d . . . . .
H21 H -0.0035 0.3869 0.0713 0.047 Uiso 1 1 calc R U . . .
C22 C 0.1276(3) 0.4037(2) 0.04333(17) 0.0436(9) Uani 1 1 d . . . . .
H22 H 0.1776 0.4050 0.0798 0.052 Uiso 1 1 calc R U . . .
N23 N 0.1424(2) 0.41155(16) -0.01422(14) 0.0426(7) Uani 1 1 d . . . . .
C24 C 0.0549(3) 0.40594(19) -0.05267(16) 0.0407(9) Uani 1 1 d . . . . .
H24 H 0.0442 0.4091 -0.0956 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2394(3) 0.4196(3) -0.0308(2) 0.0770(14) Uani 1 1 d . . . . .
H25A H 0.2689 0.3664 -0.0325 0.116 Uiso 1 1 calc R U . . .
H25B H 0.2839 0.4524 -0.0004 0.116 Uiso 1 1 calc R U . . .
H25C H 0.2301 0.4453 -0.0707 0.116 Uiso 1 1 calc R U . . .
C26 C -0.1223(2) 0.3811(2) -0.04767(16) 0.0449(9) Uani 1 1 d . . . . .
H26A H -0.1482 0.4245 -0.0767 0.054 Uiso 1 1 calc R U . . .
H26B H -0.1595 0.3828 -0.0148 0.054 Uiso 1 1 calc R U . . .
C27 C -0.1404(3) 0.3017(2) -0.07971(17) 0.0570(11) Uani 1 1 d . . . . .
H27A H -0.1073 0.3024 -0.1145 0.068 Uiso 1 1 calc R U . . .
H27B H -0.2131 0.2959 -0.0964 0.068 Uiso 1 1 calc R U . . .
C28 C -0.1043(3) 0.2288(2) -0.04133(19) 0.0624(12) Uani 1 1 d . . . . .
H28A H -0.1138 0.1809 -0.0679 0.075 Uiso 1 1 calc R U . . .
H28B H -0.0318 0.2345 -0.0242 0.075 Uiso 1 1 calc R U . . .
C29 C -0.1559(3) 0.2150(3) 0.00963(19) 0.0775(14) Uani 1 1 d . . . . .
H29A H -0.1391 0.2584 0.0393 0.116 Uiso 1 1 calc R U . . .
H29B H -0.1340 0.1637 0.0293 0.116 Uiso 1 1 calc R U . . .
H29C H -0.2283 0.2137 -0.0063 0.116 Uiso 1 1 calc R U . . .
N30 N 0.2083(2) 0.29263(18) 0.23483(12) 0.0401(7) Uani 1 1 d . . . . .
C31 C 0.1224(3) 0.3326(2) 0.20796(16) 0.0455(10) Uani 1 1 d . . . . .
H31 H 0.1125 0.3890 0.2068 0.055 Uiso 1 1 calc R U . . .
C32 C 0.0554(3) 0.2769(2) 0.18382(16) 0.0482(10) Uani 1 1 d . . . . .
H32 H -0.0112 0.2864 0.1621 0.058 Uiso 1 1 calc R U . . .
N33 N 0.1003(2) 0.20357(18) 0.19620(13) 0.0439(8) Uani 1 1 d . . . . .
C34 C 0.1926(2) 0.2154(2) 0.22714(16) 0.0431(9) Uani 1 1 d . . . . .
H34 H 0.2401 0.1746 0.2415 0.052 Uiso 1 1 calc R U . . .
C35 C 0.3010(3) 0.3286(2) 0.26802(18) 0.0641(12) Uani 1 1 d . . . . .
H35A H 0.2917 0.3487 0.3072 0.096 Uiso 1 1 calc R U . . .
H35B H 0.3194 0.3731 0.2444 0.096 Uiso 1 1 calc R U . . .
H35C H 0.3541 0.2882 0.2748 0.096 Uiso 1 1 calc R U . . .
C36 C 0.0554(3) 0.1239(2) 0.1786(2) 0.0626(12) Uani 1 1 d . . . . .
H36A H 0.0920 0.0815 0.2052 0.075 Uiso 0.280(12) 1 calc R U P A 1
H36B H -0.0154 0.1229 0.1817 0.075 Uiso 0.280(12) 1 calc R U P A 1
H36C H -0.0122 0.1314 0.1527 0.075 Uiso 0.720(12) 1 calc R U P A 2
H36D H 0.0480 0.0949 0.2157 0.075 Uiso 0.720(12) 1 calc R U P A 2
C37A C 0.0633(14) 0.1119(13) 0.1175(8) 0.063(6) Uani 0.280(12) 1 d . U P A 1
H37A H 0.1341 0.1136 0.1144 0.076 Uiso 0.280(12) 1 calc R U P A 1
H37B H 0.0263 0.1542 0.0910 0.076 Uiso 0.280(12) 1 calc R U P A 1
C38A C 0.0181(19) 0.0293(15) 0.0984(11) 0.085(7) Uani 0.280(12) 1 d . U P A 1
H38A H -0.0534 0.0383 0.0798 0.102 Uiso 0.280(12) 1 calc R U P A 1
H38B H 0.0494 0.0102 0.0654 0.102 Uiso 0.280(12) 1 calc R U P A 1
C39A C 0.022(3) -0.0311(15) 0.1366(12) 0.114(9) Uani 0.280(12) 1 d . U P A 1
H39A H 0.0915 -0.0466 0.1525 0.172 Uiso 0.280(12) 1 calc R U P A 1
H39B H -0.0152 -0.0768 0.1154 0.172 Uiso 0.280(12) 1 calc R U P A 1
H39C H -0.0084 -0.0149 0.1703 0.172 Uiso 0.280(12) 1 calc R U P A 1
C37B C 0.1168(5) 0.0726(4) 0.1445(3) 0.056(2) Uani 0.720(12) 1 d . U P A 2
H37C H 0.1853 0.0682 0.1698 0.067 Uiso 0.720(12) 1 calc R U P A 2
H37D H 0.1216 0.1013 0.1068 0.067 Uiso 0.720(12) 1 calc R U P A 2
C38B C 0.0768(5) -0.0143(5) 0.1268(4) 0.065(2) Uani 0.720(12) 1 d . U P A 2
H38C H 0.1264 -0.0441 0.1095 0.078 Uiso 0.720(12) 1 calc R U P A 2
H38D H 0.0681 -0.0429 0.1637 0.078 Uiso 0.720(12) 1 calc R U P A 2
C39B C -0.0194(6) -0.0121(6) 0.0820(5) 0.102(3) Uani 0.720(12) 1 d . U P A 2
H39D H -0.0714 0.0091 0.1014 0.152 Uiso 0.720(12) 1 calc R U P A 2
H39E H -0.0375 -0.0664 0.0671 0.152 Uiso 0.720(12) 1 calc R U P A 2
H39F H -0.0133 0.0226 0.0480 0.152 Uiso 0.720(12) 1 calc R U P A 2
N40 N 0.1410(2) 0.14569(17) -0.26119(12) 0.0397(7) Uani 1 1 d . . . . .
C41 C 0.2040(3) 0.0833(2) -0.23908(16) 0.0477(10) Uani 1 1 d . . . . .
H41 H 0.1854 0.0289 -0.2358 0.057 Uiso 1 1 calc R U . . .
C42 C 0.2965(3) 0.1137(2) -0.22296(15) 0.0446(9) Uani 1 1 d . . . . .
H42 H 0.3558 0.0849 -0.2061 0.054 Uiso 1 1 calc R U . . .
N43 N 0.2893(2) 0.19404(17) -0.23529(12) 0.0392(7) Uani 1 1 d . . . . .
C44 C 0.1946(2) 0.2118(2) -0.25835(15) 0.0382(9) Uani 1 1 d . . . . .
H44 H 0.1694 0.2636 -0.2708 0.046 Uiso 1 1 calc R U . . .
C45 C 0.0324(3) 0.1419(2) -0.28054(18) 0.0610(12) Uani 1 1 d . . . . .
H45A H 0.0067 0.1942 -0.2965 0.091 Uiso 1 1 calc R U . . .
H45B H 0.0038 0.1277 -0.2458 0.091 Uiso 1 1 calc R U . . .
H45C H 0.0139 0.1012 -0.3123 0.091 Uiso 1 1 calc R U . . .
C46 C 0.3725(2) 0.2514(2) -0.22490(16) 0.0475(10) Uani 1 1 d . . . . .
H46A H 0.3753 0.2777 -0.2638 0.057 Uiso 1 1 calc R U . . .
H46B H 0.4360 0.2220 -0.2106 0.057 Uiso 1 1 calc R U . . .
C47 C 0.3625(3) 0.3149(2) -0.17874(17) 0.0495(10) Uani 1 1 d . . . . .
H47A H 0.2980 0.3430 -0.1922 0.059 Uiso 1 1 calc R U . . .
H47B H 0.3626 0.2889 -0.1393 0.059 Uiso 1 1 calc R U . . .
C48 C 0.4462(3) 0.3748(2) -0.17060(19) 0.0623(12) Uani 1 1 d . . . . .
H48A H 0.5104 0.3466 -0.1554 0.075 Uiso 1 1 calc R U . . .
H48B H 0.4481 0.3983 -0.2106 0.075 Uiso 1 1 calc R U . . .
C49 C 0.4364(3) 0.4409(2) -0.12750(19) 0.0710(13) Uani 1 1 d . . . . .
H49A H 0.3757 0.4718 -0.1439 0.106 Uiso 1 1 calc R U . . .
H49B H 0.4947 0.4761 -0.1222 0.106 Uiso 1 1 calc R U . . .
H49C H 0.4321 0.4179 -0.0882 0.106 Uiso 1 1 calc R U . . .


_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 N5 2.070(3) . ?
Ni1 N2 2.071(3) . ?
Ni1 N4 2.073(3) . ?
Ni1 N6 2.087(3) . ?
Ni1 N1 2.108(3) . ?
Ni1 N3 2.110(3) . ?
N1 C1 1.157(4) . ?
C1 S1 1.642(3) . ?
N2 C2 1.156(4) . ?
C2 S2 1.634(4) . ?
N3 C3 1.153(4) . ?
C3 S3 1.639(4) . ?
N4 C4 1.156(4) . ?
C4 S4 1.643(4) . ?
N5 C5 1.156(4) . ?
C5 S5 1.630(4) . ?
N6 C6 1.156(4) . ?
C6 S6 1.643(4) . ?
N10 C14 1.322(4) . ?
N10 C11 1.373(4) . ?
N10 C16 1.470(4) . ?
C11 C12 1.338(4) . ?
C11 H11 0.9500 . ?
C12 N13 1.375(4) . ?
C12 H12 0.9500 . ?
N13 C14 1.319(4) . ?
N13 C15 1.462(4) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.516(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.516(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.504(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N20 C24 1.323(4) . ?
N20 C21 1.365(4) . ?
N20 C26 1.475(4) . ?
C21 C22 1.342(4) . ?
C21 H21 0.9500 . ?
C22 N23 1.365(4) . ?
C22 H22 0.9500 . ?
N23 C24 1.322(4) . ?
N23 C25 1.465(4) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.504(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.513(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.495(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N30 C34 1.311(4) . ?
N30 C31 1.375(4) . ?
N30 C35 1.456(4) . ?
C31 C32 1.337(5) . ?
C31 H31 0.9500 . ?
C32 N33 1.371(4) . ?
C32 H32 0.9500 . ?
N33 C34 1.321(4) . ?
N33 C36 1.483(4) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37A 1.423(15) . ?
C36 C37B 1.523(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C37A C38A 1.53(2) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.32(4) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C37B C38B 1.571(10) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.477(13) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
N40 C44 1.320(4) . ?
N40 C41 1.374(4) . ?
N40 C45 1.460(4) . ?
C41 C42 1.341(5) . ?
C41 H41 0.9500 . ?
C42 N43 1.368(4) . ?
C42 H42 0.9500 . ?
N43 C44 1.324(4) . ?
N43 C46 1.468(4) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.513(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.503(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.497(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
N5 Ni1 N2 91.14(11) . . ?
N5 Ni1 N4 179.37(11) . . ?
N2 Ni1 N4 89.34(11) . . ?
N5 Ni1 N6 90.15(11) . . ?
N2 Ni1 N6 178.44(11) . . ?
N4 Ni1 N6 89.38(11) . . ?
N5 Ni1 N1 90.27(10) . . ?
N2 Ni1 N1 90.59(10) . . ?
N4 Ni1 N1 90.15(10) . . ?
N6 Ni1 N1 88.51(10) . . ?
N5 Ni1 N3 90.64(10) . . ?
N2 Ni1 N3 91.86(11) . . ?
N4 Ni1 N3 88.92(10) . . ?
N6 Ni1 N3 89.02(11) . . ?
N1 Ni1 N3 177.37(11) . . ?
C1 N1 Ni1 175.2(3) . . ?
N1 C1 S1 179.0(3) . . ?
C2 N2 Ni1 168.4(3) . . ?
N2 C2 S2 178.5(4) . . ?
C3 N3 Ni1 172.5(3) . . ?
N3 C3 S3 178.6(3) . . ?
C4 N4 Ni1 172.6(3) . . ?
N4 C4 S4 179.5(3) . . ?
C5 N5 Ni1 173.0(3) . . ?
N5 C5 S5 178.8(3) . . ?
C6 N6 Ni1 169.6(3) . . ?
N6 C6 S6 179.6(4) . . ?
C14 N10 C11 108.0(3) . . ?
C14 N10 C16 125.2(3) . . ?
C11 N10 C16 126.8(3) . . ?
C12 C11 N10 107.5(3) . . ?
C12 C11 H11 126.2 . . ?
N10 C11 H11 126.2 . . ?
C11 C12 N13 106.9(3) . . ?
C11 C12 H12 126.5 . . ?
N13 C12 H12 126.5 . . ?
C14 N13 C12 108.3(3) . . ?
C14 N13 C15 125.7(3) . . ?
C12 N13 C15 125.9(3) . . ?
N13 C14 N10 109.2(3) . . ?
N13 C14 H14 125.4 . . ?
N10 C14 H14 125.4 . . ?
N13 C15 H15A 109.5 . . ?
N13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N10 C16 C17 112.4(3) . . ?
N10 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N10 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 114.5(3) . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 112.1(3) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 N20 C21 108.1(3) . . ?
C24 N20 C26 126.1(3) . . ?
C21 N20 C26 125.7(3) . . ?
C22 C21 N20 107.5(3) . . ?
C22 C21 H21 126.3 . . ?
N20 C21 H21 126.3 . . ?
C21 C22 N23 107.1(3) . . ?
C21 C22 H22 126.5 . . ?
N23 C22 H22 126.5 . . ?
C24 N23 C22 108.4(3) . . ?
C24 N23 C25 125.7(3) . . ?
C22 N23 C25 125.8(3) . . ?
N23 C24 N20 109.0(3) . . ?
N23 C24 H24 125.5 . . ?
N20 C24 H24 125.5 . . ?
N23 C25 H25A 109.5 . . ?
N23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N20 C26 C27 112.1(3) . . ?
N20 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
N20 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 115.7(3) . . ?
C26 C27 H27A 108.3 . . ?
C28 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C28 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C29 C28 C27 114.5(4) . . ?
C29 C28 H28A 108.6 . . ?
C27 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C27 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 N30 C31 108.6(3) . . ?
C34 N30 C35 124.9(3) . . ?
C31 N30 C35 126.5(3) . . ?
C32 C31 N30 106.8(3) . . ?
C32 C31 H31 126.6 . . ?
N30 C31 H31 126.6 . . ?
C31 C32 N33 107.4(3) . . ?
C31 C32 H32 126.3 . . ?
N33 C32 H32 126.3 . . ?
C34 N33 C32 108.1(3) . . ?
C34 N33 C36 124.8(3) . . ?
C32 N33 C36 127.1(3) . . ?
N30 C34 N33 109.1(3) . . ?
N30 C34 H34 125.4 . . ?
N33 C34 H34 125.4 . . ?
N30 C35 H35A 109.5 . . ?
N30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37A C36 N33 105.6(8) . . ?
N33 C36 C37B 113.2(3) . . ?
C37A C36 H36A 110.6 . . ?
N33 C36 H36A 110.6 . . ?
C37A C36 H36B 110.6 . . ?
N33 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
N33 C36 H36C 108.9 . . ?
C37B C36 H36C 108.9 . . ?
N33 C36 H36D 108.9 . . ?
C37B C36 H36D 108.9 . . ?
H36C C36 H36D 107.7 . . ?
C36 C37A C38A 106.6(14) . . ?
C36 C37A H37A 110.4 . . ?
C38A C37A H37A 110.4 . . ?
C36 C37A H37B 110.4 . . ?
C38A C37A H37B 110.4 . . ?
H37A C37A H37B 108.6 . . ?
C39A C38A C37A 123(3) . . ?
C39A C38A H38A 106.5 . . ?
C37A C38A H38A 106.5 . . ?
C39A C38A H38B 106.5 . . ?
C37A C38A H38B 106.5 . . ?
H38A C38A H38B 106.5 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C36 C37B C38B 116.4(4) . . ?
C36 C37B H37C 108.2 . . ?
C38B C37B H37C 108.2 . . ?
C36 C37B H37D 108.2 . . ?
C38B C37B H37D 108.2 . . ?
H37C C37B H37D 107.3 . . ?
C39B C38B C37B 111.2(8) . . ?
C39B C38B H38C 109.4 . . ?
C37B C38B H38C 109.4 . . ?
C39B C38B H38D 109.4 . . ?
C37B C38B H38D 109.4 . . ?
H38C C38B H38D 108.0 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C44 N40 C41 108.4(3) . . ?
C44 N40 C45 124.9(3) . . ?
C41 N40 C45 126.5(3) . . ?
C42 C41 N40 107.1(3) . . ?
C42 C41 H41 126.4 . . ?
N40 C41 H41 126.4 . . ?
C41 C42 N43 107.1(3) . . ?
C41 C42 H42 126.5 . . ?
N43 C42 H42 126.5 . . ?
C44 N43 C42 108.7(3) . . ?
C44 N43 C46 125.4(3) . . ?
C42 N43 C46 126.0(3) . . ?
N40 C44 N43 108.7(3) . . ?
N40 C44 H44 125.6 . . ?
N43 C44 H44 125.6 . . ?
N40 C45 H45A 109.5 . . ?
N40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N43 C46 C47 112.4(3) . . ?
N43 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
N43 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 111.5(3) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C49 C48 C47 113.2(3) . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
C14 N10 C11 C12 0.3(4) . . . . ?
C16 N10 C11 C12 -177.2(3) . . . . ?
N10 C11 C12 N13 -0.5(4) . . . . ?
C11 C12 N13 C14 0.5(4) . . . . ?
C11 C12 N13 C15 176.1(3) . . . . ?
C12 N13 C14 N10 -0.3(4) . . . . ?
C15 N13 C14 N10 -175.9(3) . . . . ?
C11 N10 C14 N13 0.0(4) . . . . ?
C16 N10 C14 N13 177.5(3) . . . . ?
C14 N10 C16 C17 -79.5(4) . . . . ?
C11 N10 C16 C17 97.6(4) . . . . ?
N10 C16 C17 C18 -68.4(4) . . . . ?
C16 C17 C18 C19 179.5(3) . . . . ?
C24 N20 C21 C22 -0.1(4) . . . . ?
C26 N20 C21 C22 175.8(3) . . . . ?
N20 C21 C22 N23 0.3(4) . . . . ?
C21 C22 N23 C24 -0.4(4) . . . . ?
C21 C22 N23 C25 -176.7(3) . . . . ?
C22 N23 C24 N20 0.3(4) . . . . ?
C25 N23 C24 N20 176.7(3) . . . . ?
C21 N20 C24 N23 -0.1(4) . . . . ?
C26 N20 C24 N23 -176.0(3) . . . . ?
C24 N20 C26 C27 66.9(4) . . . . ?
C21 N20 C26 C27 -108.2(4) . . . . ?
N20 C26 C27 C28 58.5(4) . . . . ?
C26 C27 C28 C29 64.1(5) . . . . ?
C34 N30 C31 C32 -0.3(4) . . . . ?
C35 N30 C31 C32 -178.6(3) . . . . ?
N30 C31 C32 N33 0.2(4) . . . . ?
C31 C32 N33 C34 -0.1(4) . . . . ?
C31 C32 N33 C36 179.9(3) . . . . ?
C31 N30 C34 N33 0.3(4) . . . . ?
C35 N30 C34 N33 178.6(3) . . . . ?
C32 N33 C34 N30 -0.1(4) . . . . ?
C36 N33 C34 N30 179.9(3) . . . . ?
C34 N33 C36 C37A -98.2(11) . . . . ?
C32 N33 C36 C37A 81.9(11) . . . . ?
C34 N33 C36 C37B -53.7(6) . . . . ?
C32 N33 C36 C37B 126.3(5) . . . . ?
N33 C36 C37A C38A 179.5(13) . . . . ?
C36 C37A C38A C39A -31(4) . . . . ?
N33 C36 C37B C38B 177.4(5) . . . . ?
C36 C37B C38B C39B 65.9(10) . . . . ?
C44 N40 C41 C42 0.0(4) . . . . ?
C45 N40 C41 C42 -175.9(3) . . . . ?
N40 C41 C42 N43 0.0(4) . . . . ?
C41 C42 N43 C44 0.0(4) . . . . ?
C41 C42 N43 C46 -179.9(3) . . . . ?
C41 N40 C44 N43 0.0(4) . . . . ?
C45 N40 C44 N43 175.9(3) . . . . ?
C42 N43 C44 N40 0.0(4) . . . . ?
C46 N43 C44 N40 179.9(3) . . . . ?
C44 N43 C46 C47 63.5(4) . . . . ?
C42 N43 C46 C47 -116.6(4) . . . . ?
N43 C46 C47 C48 -177.8(3) . . . . ?
C46 C47 C48 C49 177.2(3) . . . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_290K
_database_code_depnum_ccdc_archive 'CCDC 1560736'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 N6 Ni S6, 4(C8 H15 N2)'
_chemical_formula_sum            'C38 H60 N14 Ni S6'
_chemical_formula_weight         964.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.7720(7)
_cell_length_b                   16.9007(7)
_cell_length_c                   22.9222(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.417(2)
_cell_angle_gamma                90
_cell_volume                     5189.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    5005
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      20.18

_exptl_crystal_description       prism
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   0.639
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromador  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_number            38456
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.581
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8844
_reflns_number_gt                4440
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+1.9463P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8844
_refine_ls_number_parameters     569
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.029
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.48523(4) 0.08310(3) 0.24573(2) 0.0543(2) Uani 1 1 d . . . . .
N1 N 0.6082(3) 0.0948(2) 0.20641(17) 0.0659(11) Uani 1 1 d . . . . .
C1 C 0.6777(3) 0.0951(2) 0.1868(2) 0.0560(12) Uani 1 1 d . . . . .
S1 S 0.77712(10) 0.09774(9) 0.15902(7) 0.0866(4) Uani 1 1 d . . . . .
N2 N 0.5375(3) 0.1756(2) 0.30409(18) 0.0696(11) Uani 1 1 d . . . . .
C2 C 0.5776(4) 0.2201(3) 0.3395(2) 0.0671(13) Uani 1 1 d . . . . .
S2 S 0.63659(15) 0.28131(10) 0.39002(8) 0.1255(7) Uani 1 1 d . . . . .
N3 N 0.3622(3) 0.0661(2) 0.28331(17) 0.0686(11) Uani 1 1 d . . . . .
C3 C 0.2941(4) 0.0482(3) 0.30088(19) 0.0574(12) Uani 1 1 d . . . . .
S3 S 0.19510(10) 0.02379(10) 0.32611(6) 0.0948(5) Uani 1 1 d . . . . .
N4 N 0.5653(3) 0.0041(2) 0.30802(16) 0.0644(10) Uani 1 1 d . . . . .
C4 C 0.6130(3) -0.0426(3) 0.33794(18) 0.0523(11) Uani 1 1 d . . . . .
S4 S 0.68032(10) -0.10981(8) 0.38041(6) 0.0819(4) Uani 1 1 d . . . . .
N5 N 0.4042(3) 0.1613(2) 0.18310(18) 0.0714(11) Uani 1 1 d . . . . .
C5 C 0.3556(4) 0.1985(3) 0.1460(2) 0.0660(13) Uani 1 1 d . . . . .
S5 S 0.28553(13) 0.24970(11) 0.09254(8) 0.1228(7) Uani 1 1 d . . . . .
N6 N 0.4355(3) -0.0108(2) 0.18714(17) 0.0691(11) Uani 1 1 d . . . . .
C6 C 0.4079(3) -0.0675(3) 0.1619(2) 0.0641(13) Uani 1 1 d . . . . .
S6 S 0.36908(13) -0.14930(11) 0.12568(7) 0.1200(7) Uani 1 1 d . . . . .
N10 N 0.4749(3) 0.1120(2) 0.01033(19) 0.0722(11) Uani 1 1 d . . . . .
C11 C 0.4287(5) 0.1063(3) -0.0485(2) 0.0896(17) Uani 1 1 d . . . . .
H11 H 0.4552 0.1213 -0.0806 0.108 Uiso 1 1 calc R U . . .
C12 C 0.3392(5) 0.0755(3) -0.0520(3) 0.0974(18) Uani 1 1 d . . . . .
H12 H 0.2911 0.0650 -0.0869 0.117 Uiso 1 1 calc R U . . .
N13 N 0.3312(4) 0.0622(3) 0.0049(3) 0.0904(13) Uani 1 1 d . . . . .
C14 C 0.4155(5) 0.0851(3) 0.0421(3) 0.0868(16) Uani 1 1 d . . . . .
H14 H 0.4295 0.0823 0.0837 0.104 Uiso 1 1 calc R U . . .
C15 C 0.2434(5) 0.0323(4) 0.0232(3) 0.158(3) Uani 1 1 d . . . . .
H15A H 0.2572 0.0294 0.0662 0.237 Uiso 1 1 calc R U . . .
H15B H 0.2273 -0.0195 0.0066 0.237 Uiso 1 1 calc R U . . .
H15C H 0.1881 0.0673 0.0089 0.237 Uiso 1 1 calc R U . . .
C16 C 0.5747(4) 0.1452(4) 0.0341(3) 0.1063(19) Uani 1 1 d . . . . .
H16A H 0.6105 0.1465 0.0023 0.128 Uiso 1 1 calc R U . . .
H16B H 0.6111 0.1107 0.0655 0.128 Uiso 1 1 calc R U . . .
C17 C 0.5724(5) 0.2278(4) 0.0593(3) 0.123(2) Uani 1 1 d . . . . .
H17A H 0.5340 0.2264 0.0898 0.148 Uiso 1 1 calc R U . . .
H17B H 0.6400 0.2430 0.0787 0.148 Uiso 1 1 calc R U . . .
C18 C 0.5310(6) 0.2875(5) 0.0163(3) 0.146(3) Uani 1 1 d . . . . .
H18A H 0.4621 0.2741 -0.0018 0.176 Uiso 1 1 calc R U . . .
H18B H 0.5673 0.2876 -0.0153 0.176 Uiso 1 1 calc R U . . .
C19 C 0.5345(6) 0.3696(5) 0.0428(4) 0.199(4) Uani 1 1 d . . . . .
H19A H 0.5722 0.3684 0.0837 0.299 Uiso 1 1 calc R U . . .
H19B H 0.4679 0.3874 0.0415 0.299 Uiso 1 1 calc R U . . .
H19C H 0.5658 0.4051 0.0201 0.299 Uiso 1 1 calc R U . . .
N20 N -0.0114(3) 0.3932(2) -0.02227(19) 0.0666(11) Uani 1 1 d . . . . .
C21 C 0.0291(4) 0.3982(3) 0.0373(2) 0.0720(14) Uani 1 1 d . . . . .
H21 H -0.0052 0.3939 0.0677 0.086 Uiso 1 1 calc R U . . .
C22 C 0.1266(5) 0.4102(3) 0.0447(3) 0.0822(15) Uani 1 1 d . . . . .
H22 H 0.1728 0.4163 0.0811 0.099 Uiso 1 1 calc R U . . .
N23 N 0.1460(4) 0.4121(2) -0.0105(3) 0.0839(13) Uani 1 1 d . . . . .
C24 C 0.0606(6) 0.4019(3) -0.0498(3) 0.0839(16) Uani 1 1 d . . . . .
H24 H 0.0529 0.4010 -0.0912 0.101 Uiso 1 1 calc R U . . .
C25 C 0.2436(5) 0.4212(4) -0.0244(4) 0.156(3) Uani 1 1 d . . . . .
H25A H 0.2731 0.3700 -0.0262 0.233 Uiso 1 1 calc R U . . .
H25B H 0.2861 0.4523 0.0063 0.233 Uiso 1 1 calc R U . . .
H25C H 0.2360 0.4473 -0.0624 0.233 Uiso 1 1 calc R U . . .
C26 C -0.1168(4) 0.3767(3) -0.0490(3) 0.107(2) Uani 1 1 d . . . . .
H26A H -0.1554 0.3875 -0.0195 0.128 Uiso 1 1 calc R U . . .
H26B H -0.1398 0.4123 -0.0825 0.128 Uiso 1 1 calc R U . . .
C27 C -0.1357(5) 0.2960(4) -0.0698(3) 0.140(3) Uani 1 1 d . . . . .
H27A H -0.1065 0.2897 -0.1042 0.167 Uiso 1 1 calc R U . . .
H27B H -0.2073 0.2905 -0.0844 0.167 Uiso 1 1 calc R U . . .
C28 C -0.1015(6) 0.2287(4) -0.0295(4) 0.160(3) Uani 1 1 d . . . . .
H28A H -0.0988 0.1824 -0.0541 0.192 Uiso 1 1 calc R U . . .
H28B H -0.0338 0.2397 -0.0074 0.192 Uiso 1 1 calc R U . . .
C29 C -0.1571(8) 0.2096(6) 0.0115(4) 0.237(6) Uani 1 1 d . . . . .
H29A H -0.1362 0.2417 0.0467 0.356 Uiso 1 1 calc R U . . .
H29B H -0.1473 0.1548 0.0222 0.356 Uiso 1 1 calc R U . . .
H29C H -0.2265 0.2190 -0.0060 0.356 Uiso 1 1 calc R U . . .
N30 N 0.2132(3) 0.3001(3) 0.23858(17) 0.0726(11) Uani 1 1 d . . . . .
C31 C 0.1286(5) 0.3408(3) 0.2120(2) 0.0819(16) Uani 1 1 d . . . . .
H31 H 0.1206 0.3954 0.2110 0.098 Uiso 1 1 calc R U . . .
C32 C 0.0602(4) 0.2876(4) 0.1879(2) 0.0818(16) Uani 1 1 d . . . . .
H32 H -0.0048 0.2982 0.1670 0.098 Uiso 1 1 calc R U . . .
N33 N 0.1024(4) 0.2144(3) 0.19935(19) 0.0794(12) Uani 1 1 d . . . . .
C34 C 0.1954(4) 0.2246(3) 0.2294(2) 0.0743(14) Uani 1 1 d . . . . .
H34 H 0.2414 0.1843 0.2422 0.089 Uiso 1 1 calc R U . . .
C35 C 0.3071(4) 0.3344(4) 0.2711(3) 0.121(2) Uani 1 1 d . . . . .
H35A H 0.3017 0.3492 0.3106 0.181 Uiso 1 1 calc R U . . .
H35B H 0.3219 0.3803 0.2501 0.181 Uiso 1 1 calc R U . . .
H35C H 0.3596 0.2962 0.2739 0.181 Uiso 1 1 calc R U . . .
C36 C 0.0533(5) 0.1364(4) 0.1833(3) 0.120(2) Uani 1 1 d D . . . .
H36A H 0.0795 0.0977 0.2141 0.144 Uiso 0.431(14) 1 calc R U P A 1
H36B H -0.0182 0.1409 0.1794 0.144 Uiso 0.431(14) 1 calc R U P A 1
H36C H 0.0461 0.1105 0.2198 0.144 Uiso 0.569(14) 1 calc R U P A 2
H36D H -0.0133 0.1455 0.1587 0.144 Uiso 0.569(14) 1 calc R U P A 2
C37B C 0.1062(10) 0.0827(7) 0.1509(6) 0.109(5) Uani 0.569(14) 1 d D U P A 2
H37C H 0.1743 0.0758 0.1739 0.131 Uiso 0.569(14) 1 calc R U P A 2
H37D H 0.1086 0.1060 0.1126 0.131 Uiso 0.569(14) 1 calc R U P A 2
C38B C 0.0556(14) 0.0035(8) 0.1407(6) 0.156(7) Uani 0.569(14) 1 d D U P A 2
H38C H 0.1056 -0.0367 0.1553 0.187 Uiso 0.569(14) 1 calc R U P A 2
H38D H 0.0074 0.0010 0.1655 0.187 Uiso 0.569(14) 1 calc R U P A 2
C39B C 0.0050(18) -0.0180(11) 0.0811(6) 0.234(12) Uani 0.569(14) 1 d D U P A 2
H39D H -0.0624 -0.0330 0.0806 0.352 Uiso 0.569(14) 1 calc R U P A 2
H39E H 0.0389 -0.0618 0.0678 0.352 Uiso 0.569(14) 1 calc R U P A 2
H39F H 0.0046 0.0262 0.0547 0.352 Uiso 0.569(14) 1 calc R U P A 2
C37A C 0.0742(16) 0.1119(10) 0.1258(7) 0.108(7) Uani 0.431(14) 1 d D U P A 1
H37A H 0.1446 0.1003 0.1308 0.130 Uiso 0.431(14) 1 calc R U P A 1
H37B H 0.0559 0.1536 0.0962 0.130 Uiso 0.431(14) 1 calc R U P A 1
C38A C 0.0126(13) 0.0392(8) 0.1064(10) 0.135(7) Uani 0.431(14) 1 d D U P A 1
H38A H -0.0487 0.0451 0.1200 0.162 Uiso 0.431(14) 1 calc R U P A 1
H38B H -0.0059 0.0396 0.0629 0.162 Uiso 0.431(14) 1 calc R U P A 1
C39A C 0.0515(19) -0.0383(10) 0.1245(12) 0.219(15) Uani 0.431(14) 1 d D U P A 1
H39A H 0.0075 -0.0777 0.1025 0.329 Uiso 0.431(14) 1 calc R U P A 1
H39B H 0.0564 -0.0451 0.1666 0.329 Uiso 0.431(14) 1 calc R U P A 1
H39C H 0.1164 -0.0438 0.1163 0.329 Uiso 0.431(14) 1 calc R U P A 1
N40 N 0.1504(4) 0.1452(3) -0.25936(19) 0.0867(13) Uani 1 1 d . . . . .
C41 C 0.2173(6) 0.0857(4) -0.2387(3) 0.111(2) Uani 1 1 d . . . . .
H41 H 0.2015 0.0324 -0.2369 0.133 Uiso 1 1 calc R U . . .
C42 C 0.3087(6) 0.1163(4) -0.2216(3) 0.099(2) Uani 1 1 d . . . . .
H42 H 0.3678 0.0893 -0.2059 0.118 Uiso 1 1 calc R U . . .
N43 N 0.2973(5) 0.1953(3) -0.2320(2) 0.0916(14) Uani 1 1 d . . . . .
C44 C 0.2032(5) 0.2102(4) -0.2543(2) 0.0841(16) Uani 1 1 d . . . . .
H44 H 0.1772 0.2603 -0.2652 0.101 Uiso 1 1 calc R U . . .
C45 C 0.0432(5) 0.1409(4) -0.2799(3) 0.125(2) Uani 1 1 d . . . . .
H45A H 0.0158 0.1934 -0.2836 0.187 Uiso 1 1 calc R U . . .
H45B H 0.0162 0.1114 -0.2516 0.187 Uiso 1 1 calc R U . . .
H45C H 0.0264 0.1150 -0.3183 0.187 Uiso 1 1 calc R U . . .
C46 C 0.3786(5) 0.2509(4) -0.2200(3) 0.117(2) Uani 1 1 d . . . . .
H46A H 0.3821 0.2774 -0.2571 0.141 Uiso 1 1 calc R U . . .
H46B H 0.4408 0.2226 -0.2056 0.141 Uiso 1 1 calc R U . . .
C47 C 0.3669(5) 0.3125(4) -0.1739(3) 0.135(3) Uani 1 1 d . . . . .
H47A H 0.3024 0.3381 -0.1871 0.161 Uiso 1 1 calc R U . . .
H47B H 0.3681 0.2863 -0.1361 0.161 Uiso 1 1 calc R U . . .
C48 C 0.4454(6) 0.3727(6) -0.1645(4) 0.171(3) Uani 1 1 d . . . . .
H48A H 0.5085 0.3474 -0.1466 0.206 Uiso 1 1 calc R U . . .
H48B H 0.4501 0.3929 -0.2034 0.206 Uiso 1 1 calc R U . . .
C49 C 0.4325(7) 0.4377(5) -0.1279(4) 0.181(4) Uani 1 1 d . . . . .
H49A H 0.3705 0.4638 -0.1452 0.272 Uiso 1 1 calc R U . . .
H49B H 0.4866 0.4743 -0.1253 0.272 Uiso 1 1 calc R U . . .
H49C H 0.4315 0.4191 -0.0885 0.272 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 2.074(4) . ?
Ni1 N4 2.075(4) . ?
Ni1 N5 2.077(4) . ?
Ni1 N6 2.089(4) . ?
Ni1 N3 2.092(4) . ?
Ni1 N1 2.105(4) . ?
N1 C1 1.147(5) . ?
C1 S1 1.639(5) . ?
N2 C2 1.150(5) . ?
C2 S2 1.623(5) . ?
N3 C3 1.144(5) . ?
C3 S3 1.652(6) . ?
N4 C4 1.147(5) . ?
C4 S4 1.636(5) . ?
N5 C5 1.141(5) . ?
C5 S5 1.622(5) . ?
N6 C6 1.138(5) . ?
C6 S6 1.637(5) . ?
N10 C14 1.298(6) . ?
N10 C11 1.354(6) . ?
N10 C16 1.467(6) . ?
C11 C12 1.323(7) . ?
C11 H11 0.9300 . ?
C12 N13 1.353(7) . ?
C12 H12 0.9300 . ?
N13 C14 1.328(6) . ?
N13 C15 1.458(7) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.513(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.433(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.511(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N20 C24 1.302(6) . ?
N20 C21 1.352(5) . ?
N20 C26 1.465(6) . ?
C21 C22 1.329(6) . ?
C21 H21 0.9300 . ?
C22 N23 1.354(6) . ?
C22 H22 0.9300 . ?
N23 C24 1.315(6) . ?
N23 C25 1.461(7) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.449(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.471(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.380(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N30 C34 1.307(6) . ?
N30 C31 1.367(6) . ?
N30 C35 1.454(6) . ?
C31 C32 1.327(7) . ?
C31 H31 0.9300 . ?
C32 N33 1.365(6) . ?
C32 H32 0.9300 . ?
N33 C34 1.318(6) . ?
N33 C36 1.489(7) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37B 1.468(9) . ?
C36 C37A 1.471(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C36 H36D 0.9700 . ?
C37B C38B 1.503(8) . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C38B C39B 1.429(8) . ?
C38B H38C 0.9700 . ?
C38B H38D 0.9700 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C37A C38A 1.502(8) . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C38A C39A 1.438(9) . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
N40 C44 1.309(6) . ?
N40 C41 1.372(7) . ?
N40 C45 1.444(7) . ?
C41 C42 1.333(8) . ?
C41 H41 0.9300 . ?
C42 N43 1.359(7) . ?
C42 H42 0.9300 . ?
N43 C44 1.302(6) . ?
N43 C46 1.439(7) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.518(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.464(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.418(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N4 89.52(14) . . ?
N2 Ni1 N5 90.96(15) . . ?
N4 Ni1 N5 179.46(15) . . ?
N2 Ni1 N6 178.87(15) . . ?
N4 Ni1 N6 89.78(14) . . ?
N5 Ni1 N6 89.74(15) . . ?
N2 Ni1 N3 91.79(15) . . ?
N4 Ni1 N3 88.87(14) . . ?
N5 Ni1 N3 90.86(15) . . ?
N6 Ni1 N3 89.09(15) . . ?
N2 Ni1 N1 90.69(14) . . ?
N4 Ni1 N1 90.18(14) . . ?
N5 Ni1 N1 90.07(14) . . ?
N6 Ni1 N1 88.42(14) . . ?
N3 Ni1 N1 177.34(14) . . ?
C1 N1 Ni1 174.4(3) . . ?
N1 C1 S1 178.7(4) . . ?
C2 N2 Ni1 170.5(4) . . ?
N2 C2 S2 178.5(5) . . ?
C3 N3 Ni1 171.9(4) . . ?
N3 C3 S3 179.1(4) . . ?
C4 N4 Ni1 173.3(3) . . ?
N4 C4 S4 179.5(5) . . ?
C5 N5 Ni1 173.8(4) . . ?
N5 C5 S5 178.9(5) . . ?
C6 N6 Ni1 170.9(4) . . ?
N6 C6 S6 179.6(5) . . ?
C14 N10 C11 108.8(5) . . ?
C14 N10 C16 125.7(5) . . ?
C11 N10 C16 125.5(5) . . ?
C12 C11 N10 107.7(5) . . ?
C12 C11 H11 126.1 . . ?
N10 C11 H11 126.1 . . ?
C11 C12 N13 106.9(5) . . ?
C11 C12 H12 126.6 . . ?
N13 C12 H12 126.6 . . ?
C14 N13 C12 108.4(5) . . ?
C14 N13 C15 125.1(6) . . ?
C12 N13 C15 126.4(6) . . ?
N10 C14 N13 108.3(5) . . ?
N10 C14 H14 125.9 . . ?
N13 C14 H14 125.9 . . ?
N13 C15 H15A 109.5 . . ?
N13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N10 C16 C17 113.2(5) . . ?
N10 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N10 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 115.3(6) . . ?
C18 C17 H17A 108.4 . . ?
C16 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 113.6(7) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 N20 C21 107.4(5) . . ?
C24 N20 C26 127.7(5) . . ?
C21 N20 C26 124.8(5) . . ?
C22 C21 N20 107.9(5) . . ?
C22 C21 H21 126.1 . . ?
N20 C21 H21 126.1 . . ?
C21 C22 N23 107.2(5) . . ?
C21 C22 H22 126.4 . . ?
N23 C22 H22 126.4 . . ?
C24 N23 C22 107.4(5) . . ?
C24 N23 C25 125.9(6) . . ?
C22 N23 C25 126.7(6) . . ?
N20 C24 N23 110.1(5) . . ?
N20 C24 H24 124.9 . . ?
N23 C24 H24 124.9 . . ?
N23 C25 H25A 109.5 . . ?
N23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N20 113.7(5) . . ?
C27 C26 H26A 108.8 . . ?
N20 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
N20 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 120.9(6) . . ?
C26 C27 H27A 107.1 . . ?
C28 C27 H27A 107.1 . . ?
C26 C27 H27B 107.1 . . ?
C28 C27 H27B 107.1 . . ?
H27A C27 H27B 106.8 . . ?
C29 C28 C27 117.5(9) . . ?
C29 C28 H28A 107.9 . . ?
C27 C28 H28A 107.9 . . ?
C29 C28 H28B 107.9 . . ?
C27 C28 H28B 107.9 . . ?
H28A C28 H28B 107.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 N30 C31 108.1(5) . . ?
C34 N30 C35 125.6(5) . . ?
C31 N30 C35 126.3(5) . . ?
C32 C31 N30 107.1(5) . . ?
C32 C31 H31 126.5 . . ?
N30 C31 H31 126.5 . . ?
C31 C32 N33 107.7(5) . . ?
C31 C32 H32 126.1 . . ?
N33 C32 H32 126.1 . . ?
C34 N33 C32 107.5(5) . . ?
C34 N33 C36 125.2(5) . . ?
C32 N33 C36 127.3(5) . . ?
N30 C34 N33 109.5(4) . . ?
N30 C34 H34 125.2 . . ?
N33 C34 H34 125.2 . . ?
N30 C35 H35A 109.5 . . ?
N30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37B C36 N33 114.9(6) . . ?
C37A C36 N33 107.4(7) . . ?
C37A C36 H36A 110.2 . . ?
N33 C36 H36A 110.2 . . ?
C37A C36 H36B 110.2 . . ?
N33 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C37B C36 H36C 108.5 . . ?
N33 C36 H36C 108.5 . . ?
C37B C36 H36D 108.5 . . ?
N33 C36 H36D 108.5 . . ?
H36C C36 H36D 107.5 . . ?
C36 C37B C38B 111.3(12) . . ?
C36 C37B H37C 109.4 . . ?
C38B C37B H37C 109.4 . . ?
C36 C37B H37D 109.4 . . ?
C38B C37B H37D 109.4 . . ?
H37C C37B H37D 108.0 . . ?
C39B C38B C37B 118.8(13) . . ?
C39B C38B H38C 107.6 . . ?
C37B C38B H38C 107.6 . . ?
C39B C38B H38D 107.6 . . ?
C37B C38B H38D 107.6 . . ?
H38C C38B H38D 107.0 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C36 C37A C38A 106.3(12) . . ?
C36 C37A H37A 110.5 . . ?
C38A C37A H37A 110.5 . . ?
C36 C37A H37B 110.5 . . ?
C38A C37A H37B 110.5 . . ?
H37A C37A H37B 108.7 . . ?
C39A C38A C37A 120.9(17) . . ?
C39A C38A H38A 107.1 . . ?
C37A C38A H38A 107.1 . . ?
C39A C38A H38B 107.1 . . ?
C37A C38A H38B 107.1 . . ?
H38A C38A H38B 106.8 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C44 N40 C41 105.7(6) . . ?
C44 N40 C45 125.2(5) . . ?
C41 N40 C45 129.1(6) . . ?
C42 C41 N40 109.3(6) . . ?
C42 C41 H41 125.4 . . ?
N40 C41 H41 125.4 . . ?
C41 C42 N43 105.5(6) . . ?
C41 C42 H42 127.3 . . ?
N43 C42 H42 127.3 . . ?
C44 N43 C42 108.9(6) . . ?
C44 N43 C46 127.4(6) . . ?
C42 N43 C46 123.7(6) . . ?
N43 C44 N40 110.7(5) . . ?
N43 C44 H44 124.6 . . ?
N40 C44 H44 124.6 . . ?
N40 C45 H45A 109.5 . . ?
N40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N43 C46 C47 112.1(6) . . ?
N43 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
N43 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 112.6(7) . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C49 C48 C47 115.8(8) . . ?
C49 C48 H48A 108.3 . . ?
C47 C48 H48A 108.3 . . ?
C49 C48 H48B 108.3 . . ?
C47 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
C14 N10 C11 C12 0.3(7) . . . . ?
C16 N10 C11 C12 -178.2(5) . . . . ?
N10 C11 C12 N13 -0.2(7) . . . . ?
C11 C12 N13 C14 0.1(7) . . . . ?
C11 C12 N13 C15 176.8(6) . . . . ?
C11 N10 C14 N13 -0.2(6) . . . . ?
C16 N10 C14 N13 178.2(5) . . . . ?
C12 N13 C14 N10 0.1(6) . . . . ?
C15 N13 C14 N10 -176.6(5) . . . . ?
C14 N10 C16 C17 -75.1(7) . . . . ?
C11 N10 C16 C17 103.1(6) . . . . ?
N10 C16 C17 C18 -65.6(8) . . . . ?
C16 C17 C18 C19 -177.3(6) . . . . ?
C24 N20 C21 C22 0.2(5) . . . . ?
C26 N20 C21 C22 177.2(4) . . . . ?
N20 C21 C22 N23 -0.4(5) . . . . ?
C21 C22 N23 C24 0.5(6) . . . . ?
C21 C22 N23 C25 -177.7(5) . . . . ?
C21 N20 C24 N23 0.1(5) . . . . ?
C26 N20 C24 N23 -176.8(4) . . . . ?
C22 N23 C24 N20 -0.4(6) . . . . ?
C25 N23 C24 N20 177.8(4) . . . . ?
C24 N20 C26 C27 73.9(7) . . . . ?
C21 N20 C26 C27 -102.5(6) . . . . ?
N20 C26 C27 C28 53.9(9) . . . . ?
C26 C27 C28 C29 78.3(10) . . . . ?
C34 N30 C31 C32 1.1(6) . . . . ?
C35 N30 C31 C32 -179.4(5) . . . . ?
N30 C31 C32 N33 -0.2(6) . . . . ?
C31 C32 N33 C34 -0.7(6) . . . . ?
C31 C32 N33 C36 177.4(5) . . . . ?
C31 N30 C34 N33 -1.5(6) . . . . ?
C35 N30 C34 N33 178.9(5) . . . . ?
C32 N33 C34 N30 1.4(6) . . . . ?
C36 N33 C34 N30 -176.7(5) . . . . ?
C34 N33 C36 C37B -54.1(10) . . . . ?
C32 N33 C36 C37B 128.2(9) . . . . ?
C34 N33 C36 C37A -87.4(12) . . . . ?
C32 N33 C36 C37A 94.9(12) . . . . ?
N33 C36 C37B C38B 175.7(8) . . . . ?
C36 C37B C38B C39B 110(2) . . . . ?
N33 C36 C37A C38A -172.4(11) . . . . ?
C36 C37A C38A C39A -89(3) . . . . ?
C44 N40 C41 C42 0.1(7) . . . . ?
C45 N40 C41 C42 -177.0(6) . . . . ?
N40 C41 C42 N43 0.0(7) . . . . ?
C41 C42 N43 C44 -0.2(7) . . . . ?
C41 C42 N43 C46 -179.5(6) . . . . ?
C42 N43 C44 N40 0.3(6) . . . . ?
C46 N43 C44 N40 179.6(5) . . . . ?
C41 N40 C44 N43 -0.2(6) . . . . ?
C45 N40 C44 N43 177.0(5) . . . . ?
C44 N43 C46 C47 62.1(8) . . . . ?
C42 N43 C46 C47 -118.7(6) . . . . ?
N43 C46 C47 C48 -176.0(6) . . . . ?
C46 C47 C48 C49 172.2(7) . . . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_320K
_database_code_depnum_ccdc_archive 'CCDC 1560737'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 N6 Ni S6, 4(C8 H15 N2)'
_chemical_formula_sum            'C38 H60 N14 Ni S6'
_chemical_formula_weight         964.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.8117(12)
_cell_length_b                   16.9565(13)
_cell_length_c                   23.0805(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.607(4)
_cell_angle_gamma                90
_cell_volume                     5253.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    320(2)
_cell_measurement_reflns_used    4000
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      19.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.648
_shelx_estimated_absorpt_T_min   0.642
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      320(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromador  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_number            22713
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.505
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_full        23.256
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7554
_reflns_number_gt                3260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+2.4214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7554
_refine_ls_number_parameters     569
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.990
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.48595(5) 0.08608(4) 0.24670(3) 0.0666(3) Uani 1 1 d . . . . .
N1 N 0.6095(4) 0.0973(3) 0.2084(2) 0.0812(16) Uani 1 1 d . . . . .
C1 C 0.6772(5) 0.0974(3) 0.1885(3) 0.0704(17) Uani 1 1 d . . . . .
S1 S 0.77548(13) 0.09920(12) 0.16004(9) 0.1117(7) Uani 1 1 d . . . . .
N2 N 0.5382(4) 0.1774(3) 0.3057(2) 0.0845(17) Uani 1 1 d . . . . .
C2 C 0.5774(5) 0.2221(4) 0.3399(3) 0.081(2) Uani 1 1 d . . . . .
S2 S 0.6357(2) 0.28356(14) 0.39054(10) 0.1523(10) Uani 1 1 d . . . . .
N3 N 0.3623(4) 0.0695(3) 0.2841(2) 0.0834(16) Uani 1 1 d . . . . .
C3 C 0.2951(5) 0.0509(3) 0.3014(3) 0.0711(18) Uani 1 1 d . . . . .
S3 S 0.19733(13) 0.02662(13) 0.32617(8) 0.1164(7) Uani 1 1 d . . . . .
N4 N 0.5652(4) 0.0063(3) 0.3085(2) 0.0770(15) Uani 1 1 d . . . . .
C4 C 0.6117(4) -0.0398(4) 0.3382(3) 0.0646(16) Uani 1 1 d . . . . .
S4 S 0.67842(13) -0.10695(11) 0.38074(8) 0.1007(6) Uani 1 1 d . . . . .
N5 N 0.4057(4) 0.1649(3) 0.1848(2) 0.0873(17) Uani 1 1 d . . . . .
C5 C 0.3576(5) 0.2024(4) 0.1479(3) 0.086(2) Uani 1 1 d . . . . .
S5 S 0.28618(17) 0.25373(14) 0.09580(10) 0.1493(9) Uani 1 1 d . . . . .
N6 N 0.4356(4) -0.0069(3) 0.1881(2) 0.0825(16) Uani 1 1 d . . . . .
C6 C 0.4062(4) -0.0616(4) 0.1610(3) 0.0786(19) Uani 1 1 d . . . . .
S6 S 0.36629(17) -0.14124(15) 0.12344(10) 0.1488(10) Uani 1 1 d . . . . .
N10 N 0.4741(5) 0.1132(3) 0.0123(3) 0.0957(18) Uani 1 1 d . . . . .
C11 C 0.4329(7) 0.1044(5) -0.0465(4) 0.121(3) Uani 1 1 d . . . . .
H11 H 0.4624 0.1173 -0.0775 0.145 Uiso 1 1 calc R U . . .
C12 C 0.3439(8) 0.0743(5) -0.0519(4) 0.125(3) Uani 1 1 d . . . . .
H12 H 0.2995 0.0616 -0.0877 0.150 Uiso 1 1 calc R U . . .
N13 N 0.3272(6) 0.0649(4) 0.0024(5) 0.114(2) Uani 1 1 d . . . . .
C14 C 0.4083(9) 0.0886(5) 0.0406(4) 0.111(3) Uani 1 1 d . . . . .
H14 H 0.4175 0.0880 0.0818 0.133 Uiso 1 1 calc R U . . .
C15 C 0.2385(7) 0.0379(6) 0.0204(4) 0.207(5) Uani 1 1 d . . . . .
H15A H 0.2438 0.0512 0.0614 0.311 Uiso 1 1 calc R U . . .
H15B H 0.2326 -0.0182 0.0155 0.311 Uiso 1 1 calc R U . . .
H15C H 0.1808 0.0629 -0.0040 0.311 Uiso 1 1 calc R U . . .
C16 C 0.5731(6) 0.1487(6) 0.0363(4) 0.150(3) Uani 1 1 d . . . . .
H16A H 0.6108 0.1469 0.0058 0.180 Uiso 1 1 calc R U . . .
H16B H 0.6084 0.1172 0.0697 0.180 Uiso 1 1 calc R U . . .
C17 C 0.5693(8) 0.2345(8) 0.0571(5) 0.196(5) Uani 1 1 d . . . . .
H17A H 0.5311 0.2355 0.0874 0.235 Uiso 1 1 calc R U . . .
H17B H 0.6367 0.2505 0.0761 0.235 Uiso 1 1 calc R U . . .
C18 C 0.5307(9) 0.2887(8) 0.0159(5) 0.223(7) Uani 1 1 d . . . . .
H18A H 0.4609 0.2772 -0.0006 0.268 Uiso 1 1 calc R U . . .
H18B H 0.5649 0.2864 -0.0163 0.268 Uiso 1 1 calc R U . . .
C19 C 0.5411(9) 0.3712(6) 0.0430(5) 0.268(8) Uani 1 1 d . . . . .
H19A H 0.5766 0.3682 0.0840 0.401 Uiso 1 1 calc R U . . .
H19B H 0.4762 0.3931 0.0405 0.401 Uiso 1 1 calc R U . . .
H19C H 0.5771 0.4042 0.0215 0.401 Uiso 1 1 calc R U . . .
N20 N -0.0087(5) 0.3925(3) -0.0222(3) 0.0823(15) Uani 1 1 d . . . . .
C21 C 0.0305(7) 0.3994(4) 0.0374(3) 0.090(2) Uani 1 1 d . . . . .
H21 H -0.0044 0.3954 0.0672 0.108 Uiso 1 1 calc R U . . .
C22 C 0.1272(7) 0.4127(4) 0.0456(4) 0.102(2) Uani 1 1 d . . . . .
H22 H 0.1722 0.4211 0.0819 0.122 Uiso 1 1 calc R U . . .
N23 N 0.1487(6) 0.4119(3) -0.0088(4) 0.105(2) Uani 1 1 d . . . . .
C24 C 0.0651(10) 0.4008(4) -0.0480(4) 0.106(3) Uani 1 1 d . . . . .
H24 H 0.0589 0.3991 -0.0890 0.127 Uiso 1 1 calc R U . . .
C25 C 0.2467(6) 0.4223(5) -0.0216(4) 0.190(5) Uani 1 1 d . . . . .
H25A H 0.2975 0.4156 0.0144 0.286 Uiso 1 1 calc R U . . .
H25B H 0.2513 0.4742 -0.0373 0.286 Uiso 1 1 calc R U . . .
H25C H 0.2555 0.3838 -0.0505 0.286 Uiso 1 1 calc R U . . .
C26 C -0.1141(6) 0.3752(5) -0.0487(3) 0.132(3) Uani 1 1 d . . . . .
H26A H -0.1532 0.3893 -0.0204 0.159 Uiso 1 1 calc R U . . .
H26B H -0.1364 0.4080 -0.0838 0.159 Uiso 1 1 calc R U . . .
C27 C -0.1327(7) 0.2932(7) -0.0656(5) 0.174(4) Uani 1 1 d . . . . .
H27A H -0.1043 0.2841 -0.0996 0.208 Uiso 1 1 calc R U . . .
H27B H -0.2043 0.2875 -0.0797 0.208 Uiso 1 1 calc R U . . .
C28 C -0.0991(9) 0.2287(6) -0.0239(6) 0.197(5) Uani 1 1 d . . . . .
H28A H -0.0884 0.1829 -0.0468 0.236 Uiso 1 1 calc R U . . .
H28B H -0.0349 0.2434 0.0012 0.236 Uiso 1 1 calc R U . . .
C29 C -0.1572(11) 0.2071(9) 0.0114(5) 0.309(10) Uani 1 1 d . . . . .
H29A H -0.1373 0.2343 0.0488 0.463 Uiso 1 1 calc R U . . .
H29B H -0.1513 0.1512 0.0181 0.463 Uiso 1 1 calc R U . . .
H29C H -0.2251 0.2200 -0.0071 0.463 Uiso 1 1 calc R U . . .
N30 N 0.2142(5) 0.3017(5) 0.2405(2) 0.0887(16) Uani 1 1 d . . . . .
C31 C 0.1307(8) 0.3440(5) 0.2142(4) 0.101(2) Uani 1 1 d . . . . .
H31 H 0.1243 0.3986 0.2137 0.121 Uiso 1 1 calc R U . . .
C32 C 0.0619(6) 0.2929(6) 0.1899(3) 0.102(2) Uani 1 1 d . . . . .
H32 H -0.0027 0.3048 0.1691 0.123 Uiso 1 1 calc R U . . .
N33 N 0.1018(6) 0.2190(4) 0.2005(3) 0.0987(18) Uani 1 1 d . . . . .
C34 C 0.1949(6) 0.2277(5) 0.2299(3) 0.090(2) Uani 1 1 d . . . . .
H34 H 0.2402 0.1868 0.2413 0.108 Uiso 1 1 calc R U . . .
C35 C 0.3075(6) 0.3371(5) 0.2722(3) 0.142(3) Uani 1 1 d . . . . .
H35A H 0.2990 0.3603 0.3086 0.213 Uiso 1 1 calc R U . . .
H35B H 0.3269 0.3772 0.2478 0.213 Uiso 1 1 calc R U . . .
H35C H 0.3583 0.2973 0.2811 0.213 Uiso 1 1 calc R U . . .
C36 C 0.0534(6) 0.1401(5) 0.1855(4) 0.146(3) Uani 1 1 d D . . . .
H36A H 0.0825 0.1019 0.2158 0.176 Uiso 0.446(18) 1 calc R U P A 1
H36B H -0.0173 0.1438 0.1836 0.176 Uiso 0.446(18) 1 calc R U P A 1
H36C H 0.0483 0.1147 0.2223 0.176 Uiso 0.554(18) 1 calc R U P A 2
H36D H -0.0138 0.1486 0.1619 0.176 Uiso 0.554(18) 1 calc R U P A 2
C37B C 0.1044(12) 0.0859(8) 0.1527(7) 0.120(7) Uani 0.554(18) 1 d D U P A 2
H37C H 0.1716 0.0749 0.1752 0.144 Uiso 0.554(18) 1 calc R U P A 2
H37D H 0.1071 0.1077 0.1143 0.144 Uiso 0.554(18) 1 calc R U P A 2
C38B C 0.0409(16) 0.0120(10) 0.1452(7) 0.158(8) Uani 0.554(18) 1 d D U P A 2
H38C H 0.0720 -0.0266 0.1748 0.190 Uiso 0.554(18) 1 calc R U P A 2
H38D H -0.0240 0.0247 0.1520 0.190 Uiso 0.554(18) 1 calc R U P A 2
C39B C 0.028(2) -0.0222(13) 0.0858(8) 0.220(12) Uani 0.554(18) 1 d D U P A 2
H39D H -0.0236 -0.0611 0.0796 0.330 Uiso 0.554(18) 1 calc R U P A 2
H39E H 0.0896 -0.0465 0.0825 0.330 Uiso 0.554(18) 1 calc R U P A 2
H39F H 0.0108 0.0186 0.0564 0.330 Uiso 0.554(18) 1 calc R U P A 2
C37A C 0.069(2) 0.1153(13) 0.1271(8) 0.137(9) Uani 0.446(18) 1 d D U P A 1
H37A H 0.1397 0.1053 0.1310 0.165 Uiso 0.446(18) 1 calc R U P A 1
H37B H 0.0497 0.1578 0.0987 0.165 Uiso 0.446(18) 1 calc R U P A 1
C38A C 0.0108(19) 0.0418(11) 0.1034(13) 0.181(10) Uani 0.446(18) 1 d D U P A 1
H38A H -0.0552 0.0452 0.1110 0.218 Uiso 0.446(18) 1 calc R U P A 1
H38B H 0.0033 0.0390 0.0606 0.218 Uiso 0.446(18) 1 calc R U P A 1
C39A C 0.060(3) -0.0301(15) 0.1309(13) 0.257(19) Uani 0.446(18) 1 d D U P A 1
H39A H 0.0797 -0.0616 0.1011 0.385 Uiso 0.446(18) 1 calc R U P A 1
H39B H 0.0145 -0.0596 0.1483 0.385 Uiso 0.446(18) 1 calc R U P A 1
H39C H 0.1176 -0.0162 0.1614 0.385 Uiso 0.446(18) 1 calc R U P A 1
N40 N 0.1538(6) 0.1435(5) -0.2583(3) 0.111(2) Uani 1 1 d . . . . .
C41 C 0.2210(11) 0.0853(5) -0.2384(4) 0.143(4) Uani 1 1 d . . . . .
H41 H 0.2055 0.0320 -0.2369 0.171 Uiso 1 1 calc R U . . .
C42 C 0.3133(8) 0.1157(8) -0.2211(4) 0.133(4) Uani 1 1 d . . . . .
H42 H 0.3727 0.0891 -0.2059 0.159 Uiso 1 1 calc R U . . .
N43 N 0.2997(9) 0.1943(6) -0.2309(3) 0.128(3) Uani 1 1 d . . . . .
C44 C 0.2067(10) 0.2090(6) -0.2529(4) 0.117(3) Uani 1 1 d . . . . .
H44 H 0.1806 0.2589 -0.2635 0.140 Uiso 1 1 calc R U . . .
C45 C 0.0463(7) 0.1378(5) -0.2791(4) 0.163(4) Uani 1 1 d . . . . .
H45A H 0.0180 0.1898 -0.2834 0.244 Uiso 1 1 calc R U . . .
H45B H 0.0199 0.1086 -0.2507 0.244 Uiso 1 1 calc R U . . .
H45C H 0.0301 0.1113 -0.3169 0.244 Uiso 1 1 calc R U . . .
C46 C 0.3805(8) 0.2503(7) -0.2176(5) 0.163(4) Uani 1 1 d . . . . .
H46A H 0.3844 0.2772 -0.2541 0.196 Uiso 1 1 calc R U . . .
H46B H 0.4425 0.2220 -0.2032 0.196 Uiso 1 1 calc R U . . .
C47 C 0.3694(8) 0.3122(7) -0.1708(5) 0.179(4) Uani 1 1 d . . . . .
H47A H 0.3055 0.3383 -0.1838 0.215 Uiso 1 1 calc R U . . .
H47B H 0.3703 0.2858 -0.1334 0.215 Uiso 1 1 calc R U . . .
C48 C 0.4481(10) 0.3708(10) -0.1613(6) 0.242(7) Uani 1 1 d . . . . .
H48A H 0.5104 0.3461 -0.1414 0.291 Uiso 1 1 calc R U . . .
H48B H 0.4553 0.3899 -0.1997 0.291 Uiso 1 1 calc R U . . .
C49 C 0.4297(11) 0.4347(8) -0.1272(6) 0.257(8) Uani 1 1 d . . . . .
H49A H 0.3779 0.4670 -0.1507 0.386 Uiso 1 1 calc R U . . .
H49B H 0.4894 0.4654 -0.1147 0.386 Uiso 1 1 calc R U . . .
H49C H 0.4091 0.4157 -0.0928 0.386 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 2.076(6) . ?
Ni1 N5 2.077(5) . ?
Ni1 N4 2.081(5) . ?
Ni1 N6 2.088(5) . ?
Ni1 N3 2.105(5) . ?
Ni1 N1 2.107(5) . ?
N1 C1 1.135(6) . ?
C1 S1 1.641(7) . ?
N2 C2 1.136(6) . ?
C2 S2 1.631(7) . ?
N3 C3 1.139(6) . ?
C3 S3 1.637(7) . ?
N4 C4 1.133(6) . ?
C4 S4 1.639(6) . ?
N5 C5 1.141(6) . ?
C5 S5 1.619(7) . ?
N6 C6 1.138(6) . ?
C6 S6 1.629(7) . ?
N10 C14 1.304(9) . ?
N10 C11 1.351(8) . ?
N10 C16 1.478(9) . ?
C11 C12 1.309(9) . ?
C11 H11 0.9300 . ?
C12 N13 1.337(9) . ?
C12 H12 0.9300 . ?
N13 C14 1.315(9) . ?
N13 C15 1.455(9) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.536(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.341(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.526(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N20 C24 1.305(8) . ?
N20 C21 1.359(7) . ?
N20 C26 1.470(8) . ?
C21 C22 1.323(8) . ?
C21 H21 0.9300 . ?
C22 N23 1.356(8) . ?
C22 H22 0.9300 . ?
N23 C24 1.301(9) . ?
N23 C25 1.462(9) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.451(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.458(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.322(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N30 C34 1.294(7) . ?
N30 C31 1.373(8) . ?
N30 C35 1.454(8) . ?
C31 C32 1.312(9) . ?
C31 H31 0.9300 . ?
C32 N33 1.368(8) . ?
C32 H32 0.9300 . ?
N33 C34 1.313(7) . ?
N33 C36 1.499(9) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37B 1.471(9) . ?
C36 C37A 1.476(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C36 H36D 0.9700 . ?
C37B C38B 1.516(9) . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C38B C39B 1.460(9) . ?
C38B H38C 0.9700 . ?
C38B H38D 0.9700 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C37A C38A 1.515(9) . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C38A C39A 1.465(9) . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
N40 C44 1.320(9) . ?
N40 C41 1.359(10) . ?
N40 C45 1.452(9) . ?
C41 C42 1.346(11) . ?
C41 H41 0.9300 . ?
C42 N43 1.357(11) . ?
C42 H42 0.9300 . ?
N43 C44 1.289(9) . ?
N43 C46 1.442(11) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.539(12) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.451(13) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.398(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N5 91.0(2) . . ?
N2 Ni1 N4 89.38(19) . . ?
N5 Ni1 N4 179.4(2) . . ?
N2 Ni1 N6 179.0(2) . . ?
N5 Ni1 N6 89.9(2) . . ?
N4 Ni1 N6 89.71(19) . . ?
N2 Ni1 N3 91.2(2) . . ?
N5 Ni1 N3 90.9(2) . . ?
N4 Ni1 N3 88.78(19) . . ?
N6 Ni1 N3 89.2(2) . . ?
N2 Ni1 N1 91.0(2) . . ?
N5 Ni1 N1 90.38(19) . . ?
N4 Ni1 N1 89.97(19) . . ?
N6 Ni1 N1 88.6(2) . . ?
N3 Ni1 N1 177.5(2) . . ?
C1 N1 Ni1 174.8(5) . . ?
N1 C1 S1 179.0(6) . . ?
C2 N2 Ni1 171.5(6) . . ?
N2 C2 S2 177.9(7) . . ?
C3 N3 Ni1 171.1(5) . . ?
N3 C3 S3 178.4(6) . . ?
C4 N4 Ni1 173.8(5) . . ?
N4 C4 S4 179.6(7) . . ?
C5 N5 Ni1 173.8(6) . . ?
N5 C5 S5 178.1(7) . . ?
C6 N6 Ni1 173.0(5) . . ?
N6 C6 S6 178.4(7) . . ?
C14 N10 C11 106.8(7) . . ?
C14 N10 C16 129.3(9) . . ?
C11 N10 C16 123.8(8) . . ?
C12 C11 N10 107.7(8) . . ?
C12 C11 H11 126.2 . . ?
N10 C11 H11 126.2 . . ?
C11 C12 N13 108.8(8) . . ?
C11 C12 H12 125.6 . . ?
N13 C12 H12 125.6 . . ?
C14 N13 C12 106.5(8) . . ?
C14 N13 C15 123.2(11) . . ?
C12 N13 C15 130.3(11) . . ?
N10 C14 N13 110.3(7) . . ?
N10 C14 H14 124.8 . . ?
N13 C14 H14 124.8 . . ?
N13 C15 H15A 109.5 . . ?
N13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N10 C16 C17 114.0(8) . . ?
N10 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
N10 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 117.7(12) . . ?
C18 C17 H17A 107.9 . . ?
C16 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
C16 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C17 C18 C19 110.7(12) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 N20 C21 106.6(6) . . ?
C24 N20 C26 129.4(9) . . ?
C21 N20 C26 124.0(8) . . ?
C22 C21 N20 107.9(7) . . ?
C22 C21 H21 126.1 . . ?
N20 C21 H21 126.1 . . ?
C21 C22 N23 107.4(7) . . ?
C21 C22 H22 126.3 . . ?
N23 C22 H22 126.3 . . ?
C24 N23 C22 107.1(8) . . ?
C24 N23 C25 126.0(10) . . ?
C22 N23 C25 126.9(10) . . ?
N23 C24 N20 111.0(8) . . ?
N23 C24 H24 124.5 . . ?
N20 C24 H24 124.5 . . ?
N23 C25 H25A 109.5 . . ?
N23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N20 113.5(7) . . ?
C27 C26 H26A 108.9 . . ?
N20 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
N20 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 122.2(9) . . ?
C26 C27 H27A 106.8 . . ?
C28 C27 H27A 106.8 . . ?
C26 C27 H27B 106.8 . . ?
C28 C27 H27B 106.8 . . ?
H27A C27 H27B 106.6 . . ?
C29 C28 C27 118.0(13) . . ?
C29 C28 H28A 107.8 . . ?
C27 C28 H28A 107.8 . . ?
C29 C28 H28B 107.8 . . ?
C27 C28 H28B 107.8 . . ?
H28A C28 H28B 107.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 N30 C31 108.0(7) . . ?
C34 N30 C35 128.0(8) . . ?
C31 N30 C35 124.0(8) . . ?
C32 C31 N30 107.0(7) . . ?
C32 C31 H31 126.5 . . ?
N30 C31 H31 126.5 . . ?
C31 C32 N33 107.9(7) . . ?
C31 C32 H32 126.0 . . ?
N33 C32 H32 126.0 . . ?
C34 N33 C32 107.1(7) . . ?
C34 N33 C36 123.3(8) . . ?
C32 N33 C36 129.5(9) . . ?
N30 C34 N33 109.9(7) . . ?
N30 C34 H34 125.1 . . ?
N33 C34 H34 125.1 . . ?
N30 C35 H35A 109.5 . . ?
N30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37B C36 N33 115.8(9) . . ?
C37A C36 N33 108.2(10) . . ?
C37A C36 H36A 110.1 . . ?
N33 C36 H36A 110.1 . . ?
C37A C36 H36B 110.1 . . ?
N33 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C37B C36 H36C 108.3 . . ?
N33 C36 H36C 108.3 . . ?
C37B C36 H36D 108.3 . . ?
N33 C36 H36D 108.3 . . ?
H36C C36 H36D 107.4 . . ?
C36 C37B C38B 104.0(12) . . ?
C36 C37B H37C 111.0 . . ?
C38B C37B H37C 111.0 . . ?
C36 C37B H37D 111.0 . . ?
C38B C37B H37D 111.0 . . ?
H37C C37B H37D 109.0 . . ?
C39B C38B C37B 111.8(14) . . ?
C39B C38B H38C 109.2 . . ?
C37B C38B H38C 109.2 . . ?
C39B C38B H38D 109.2 . . ?
C37B C38B H38D 109.2 . . ?
H38C C38B H38D 107.9 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C36 C37A C38A 112.6(17) . . ?
C36 C37A H37A 109.1 . . ?
C38A C37A H37A 109.1 . . ?
C36 C37A H37B 109.1 . . ?
C38A C37A H37B 109.1 . . ?
H37A C37A H37B 107.8 . . ?
C39A C38A C37A 112.0(19) . . ?
C39A C38A H38A 109.2 . . ?
C37A C38A H38A 109.2 . . ?
C39A C38A H38B 109.2 . . ?
C37A C38A H38B 109.2 . . ?
H38A C38A H38B 107.9 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C44 N40 C41 105.1(9) . . ?
C44 N40 C45 126.0(9) . . ?
C41 N40 C45 128.8(11) . . ?
C42 C41 N40 110.2(10) . . ?
C42 C41 H41 124.9 . . ?
N40 C41 H41 124.9 . . ?
C41 C42 N43 104.1(10) . . ?
C41 C42 H42 128.0 . . ?
N43 C42 H42 128.0 . . ?
C44 N43 C42 110.0(10) . . ?
C44 N43 C46 127.2(11) . . ?
C42 N43 C46 122.8(11) . . ?
N43 C44 N40 110.6(9) . . ?
N43 C44 H44 124.7 . . ?
N40 C44 H44 124.7 . . ?
N40 C45 H45A 109.5 . . ?
N40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N43 C46 C47 113.4(9) . . ?
N43 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
N43 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 112.2(12) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C49 C48 C47 112.8(14) . . ?
C49 C48 H48A 109.0 . . ?
C47 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
C14 N10 C11 C12 -0.4(9) . . . . ?
C16 N10 C11 C12 -177.3(8) . . . . ?
N10 C11 C12 N13 0.8(10) . . . . ?
C11 C12 N13 C14 -1.0(10) . . . . ?
C11 C12 N13 C15 176.3(8) . . . . ?
C11 N10 C14 N13 -0.2(9) . . . . ?
C16 N10 C14 N13 176.4(7) . . . . ?
C12 N13 C14 N10 0.7(9) . . . . ?
C15 N13 C14 N10 -176.8(7) . . . . ?
C14 N10 C16 C17 -74.3(11) . . . . ?
C11 N10 C16 C17 101.8(10) . . . . ?
N10 C16 C17 C18 -64.1(14) . . . . ?
C16 C17 C18 C19 -174.9(10) . . . . ?
C24 N20 C21 C22 0.7(7) . . . . ?
C26 N20 C21 C22 178.2(6) . . . . ?
N20 C21 C22 N23 -1.7(8) . . . . ?
C21 C22 N23 C24 2.0(8) . . . . ?
C21 C22 N23 C25 -178.6(6) . . . . ?
C22 N23 C24 N20 -1.6(9) . . . . ?
C25 N23 C24 N20 179.0(6) . . . . ?
C21 N20 C24 N23 0.6(8) . . . . ?
C26 N20 C24 N23 -176.8(6) . . . . ?
C24 N20 C26 C27 76.8(10) . . . . ?
C21 N20 C26 C27 -100.2(9) . . . . ?
N20 C26 C27 C28 52.8(13) . . . . ?
C26 C27 C28 C29 85.9(14) . . . . ?
C34 N30 C31 C32 2.1(8) . . . . ?
C35 N30 C31 C32 179.8(6) . . . . ?
N30 C31 C32 N33 -0.4(8) . . . . ?
C31 C32 N33 C34 -1.5(8) . . . . ?
C31 C32 N33 C36 176.2(7) . . . . ?
C31 N30 C34 N33 -3.1(8) . . . . ?
C35 N30 C34 N33 179.4(6) . . . . ?
C32 N33 C34 N30 2.8(8) . . . . ?
C36 N33 C34 N30 -175.0(6) . . . . ?
C34 N33 C36 C37B -54.9(13) . . . . ?
C32 N33 C36 C37B 127.8(11) . . . . ?
C34 N33 C36 C37A -89.5(16) . . . . ?
C32 N33 C36 C37A 93.1(16) . . . . ?
N33 C36 C37B C38B 178.7(10) . . . . ?
C36 C37B C38B C39B 139(3) . . . . ?
N33 C36 C37A C38A -171.8(15) . . . . ?
C36 C37A C38A C39A -80(4) . . . . ?
C44 N40 C41 C42 0.1(11) . . . . ?
C45 N40 C41 C42 -177.5(9) . . . . ?
N40 C41 C42 N43 0.4(11) . . . . ?
C41 C42 N43 C44 -0.7(11) . . . . ?
C41 C42 N43 C46 179.3(9) . . . . ?
C42 N43 C44 N40 0.8(10) . . . . ?
C46 N43 C44 N40 -179.2(8) . . . . ?
C41 N40 C44 N43 -0.6(9) . . . . ?
C45 N40 C44 N43 177.2(7) . . . . ?
C44 N43 C46 C47 61.3(13) . . . . ?
C42 N43 C46 C47 -118.7(10) . . . . ?
N43 C46 C47 C48 -176.1(10) . . . . ?
C46 C47 C48 C49 169.4(13) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.049

