# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_173K
_database_code_depnum_ccdc_archive 'CCDC 2025002'
loop_
_audit_author_name
_audit_author_address
'Kiyonori Takahashi'
;Research Institute for Electronic Science, Hokkaido University
Japan
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'9(C6 Ni S10), 9(C6 H13 N2), (C6 H12 N2), 6(C2 H3 N)'
_chemical_formula_sum            'C126 H147 N26 Ni9 S90'
_chemical_formula_weight         5440.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONSNi
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   15.23710(10)
_cell_length_b                   15.23710(10)
_cell_length_c                   155.7837(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     31322.5(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    13218
_cell_measurement_temperature    173
_cell_measurement_theta_max      72.3410
_cell_measurement_theta_min      4.0730
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.252
_exptl_absorpt_coefficient_mu    9.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             16668
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       153
_diffrn_reflns_limit_l_min       -192
_diffrn_reflns_number            32365
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.775
_diffrn_reflns_theta_min         2.553
_diffrn_ambient_temperature      173
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.05   0.15    1.37    --    5.00  41.00 156.00  167
  2  ω   -114.00  -6.00   0.15    1.37    --  -94.70  13.00  74.00  720
  3  ω    -73.00 -13.00   0.15    0.34    --    0.00  28.00-120.00  400
  4  ω     22.00  62.05   0.15    0.34    --    0.00  28.00-120.00  267
  5  ω   -166.00 -94.90   0.15    1.37    --  -94.70  46.00 120.00  474
  6  ω    -38.00 -11.90   0.15    1.37    --  -94.70  46.00 120.00  174
  7  ω    -56.00  -5.90   0.15    1.37    --  -94.70  18.00 150.00  334
  8  ω   -172.00 -65.95   0.15    1.37    --  -94.70  18.00 150.00  707
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0251700000
_diffrn_orient_matrix_UB_12      -0.0271072000
_diffrn_orient_matrix_UB_13      0.0095528000
_diffrn_orient_matrix_UB_21      0.0074160000
_diffrn_orient_matrix_UB_22      -0.0962860000
_diffrn_orient_matrix_UB_23      -0.0013135000
_diffrn_orient_matrix_UB_31      0.1137994000
_diffrn_orient_matrix_UB_32      0.0601947000
_diffrn_orient_matrix_UB_33      0.0021981000
_diffrn_oxdiff_digest_frames     
;
017dfcc6a7bd5a6a7f3031591f9fc8a9b7032438920
;
_diffrn_oxdiff_digest_hkl        
;
01d500e6dfd2d58895b067da9b19d6cbde27c2
;
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10901
_reflns_number_total             13251
_reflns_odcompleteness_completeness 98.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         13251
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+52.2882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-N9
 1.5 with sigma of 0.01
3. Rigid bond restraints
 N9, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C34 \\sim N16 \\sim C27 \\sim C28 \\sim N9 \\sim N10: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
N16 \\sim C34 \\sim C33 \\sim N15 \\sim N10 \\sim C28 \\sim C27 \\sim N9 \\sim
N7 \\sim C25 \\sim C26 \\sim N8: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
N9 \\sim C27 \\sim C28 \\sim N10 \\sim N16 \\sim C34 \\sim C33: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C27, N9, C28, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34, N16, C33, N15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C27, N9, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, N9, C28, N10, C33, C34, N16, N15, N7, C25, C26, N8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N9, C27, C28, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H12(0.16667) H11(0.16667) H13(0.16667) H46A(0.33333) H46B(0.33333)
 H46C(0.33333) H14(0.16667) H42A(0.33333) H42B(0.33333) H42C(0.33333)
 H44A(0.33333) H44B(0.33333) H44C(0.33333) H10(0.16667) H9(0.16667)
7.a Ternary CH refined with riding coordinates:
 N12(H12), N3(H3), N5(H5), N11(H11), N20(H20), N18(H18), N13(H13), N1(H1),
 N14(H14), N15(H15), N8(H8), N10(H10), N9(H9)
7.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C24(H24A,H24B), C36(H36A,H36B), C29(H29A,H29B), C21(H21A,
 H21B), C23(H23A,H23B), C37(H37A,H37B), C22(H22A,H22B), C35(H35A,H35B),
 C31(H31A,H31B), C38(H38A,H38B), C32(H32A,H32B), C19(H19A,H19B), C20(H20A,H20B),
  C26(H26A,H26B), C28(H28A,H28B), C25(H25A,H25B), C33(H33A,H33B), C34(H34A,
 H34B), C27(H27A,H27B)
7.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C40(H40A,H40B,
 H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni2 Ni -0.00302(4) 0.36772(4) 0.32708(2) 0.02844(13) Uani 1 1 d . . . . .
Ni3 Ni -0.00759(4) 0.39539(4) 0.43909(2) 0.03034(13) Uani 1 1 d . . . . .
Ni1 Ni 0.26467(4) 0.32465(4) 0.45063(2) 0.03189(14) Uani 1 1 d . . . . .
S14 S 0.04788(6) 0.30649(6) 0.33725(2) 0.03261(17) Uani 1 1 d . . . . .
S15 S -0.05734(6) 0.43849(6) 0.33601(2) 0.03466(18) Uani 1 1 d . . . . .
S16 S 0.05651(6) 0.30286(6) 0.31795(2) 0.03411(17) Uani 1 1 d . . . . .
S25 S -0.07259(6) 0.27982(6) 0.44895(2) 0.03461(18) Uani 1 1 d . . . . .
S6 S 0.31669(6) 0.26259(6) 0.44061(2) 0.03441(18) Uani 1 1 d . . . . .
S17 S -0.05227(6) 0.43241(6) 0.31706(2) 0.03574(18) Uani 1 1 d . . . . .
S24 S 0.05694(6) 0.51733(6) 0.44837(2) 0.03670(18) Uani 1 1 d . . . . .
S27 S -0.07516(6) 0.27480(6) 0.42950(2) 0.03561(18) Uani 1 1 d . . . . .
S7 S 0.20303(6) 0.38705(6) 0.44154(2) 0.03677(18) Uani 1 1 d . . . . .
S26 S 0.05681(7) 0.51478(6) 0.42952(2) 0.03894(19) Uani 1 1 d . . . . .
S4 S 0.32144(7) 0.25855(7) 0.45990(2) 0.03844(19) Uani 1 1 d . . . . .
S12 S 0.03412(7) 0.31675(7) 0.35666(2) 0.03888(19) Uani 1 1 d . . . . .
S5 S 0.21081(7) 0.38642(7) 0.46055(2) 0.0422(2) Uani 1 1 d . . . . .
S13 S -0.06078(7) 0.44021(7) 0.35545(2) 0.0409(2) Uani 1 1 d . . . . .
S8 S 0.30659(7) 0.27296(7) 0.42116(2) 0.03993(19) Uani 1 1 d . . . . .
S23 S -0.06022(7) 0.29638(7) 0.46844(2) 0.0425(2) Uani 1 1 d . . . . .
S9 S 0.20016(7) 0.38546(7) 0.42205(2) 0.0430(2) Uani 1 1 d . . . . .
S22 S 0.05765(7) 0.51556(7) 0.46779(2) 0.0443(2) Uani 1 1 d . . . . .
S18 S 0.05698(8) 0.30353(8) 0.29843(2) 0.0495(2) Uani 1 1 d . . . . .
S29 S -0.07309(7) 0.28756(7) 0.40997(2) 0.0467(2) Uani 1 1 d . . . . .
S28 S 0.04635(8) 0.50619(8) 0.41015(2) 0.0515(2) Uani 1 1 d . . . . .
S19 S -0.03946(8) 0.42539(8) 0.29769(2) 0.0517(2) Uani 1 1 d . . . . .
S10 S 0.24102(9) 0.32604(9) 0.40492(2) 0.0596(3) Uani 1 1 d . . . . .
S2 S 0.33153(10) 0.27080(9) 0.47934(2) 0.0609(3) Uani 1 1 d . . . . .
S11 S -0.01487(10) 0.39134(10) 0.37270(2) 0.0650(3) Uani 1 1 d . . . . .
S3 S 0.22833(10) 0.38653(10) 0.47992(2) 0.0650(3) Uani 1 1 d . . . . .
S21 S -0.00228(10) 0.41392(11) 0.48478(2) 0.0713(3) Uani 1 1 d . . . . .
S30 S -0.01623(12) 0.40062(11) 0.39337(2) 0.0777(4) Uani 1 1 d . . . . .
S20 S 0.01053(13) 0.35859(15) 0.28135(2) 0.0920(5) Uani 1 1 d . . . . .
S1 S 0.29650(18) 0.33830(18) 0.49623(2) 0.1195(7) Uani 1 1 d . . . . .
N12 N 0.000000 0.000000 0.44121(4) 0.0448(12) Uani 1 3 d S T P . .
H12 H -0.000001 -0.000013 0.434791 0.054 Uiso 0.5 3 calc RS T P A 2
N3 N 0.666667 0.333333 0.41671(4) 0.0553(14) Uani 1 3 d S T P . .
H3 H 0.666659 0.333334 0.410290 0.066 Uiso 1 3 calc RS T P . .
N4 N 0.666667 0.333333 0.43318(4) 0.0554(15) Uani 1 3 d S T P . .
N5 N 0.666667 0.333333 0.45127(4) 0.0532(14) Uani 1 3 d S T P . .
H5 H 0.666671 0.333332 0.444849 0.064 Uiso 1 3 calc RS T P . .
N11 N 0.000000 0.000000 0.45749(4) 0.0512(13) Uani 1 3 d S T P . .
H11 H 0.000001 0.000008 0.463912 0.061 Uiso 0.5 3 calc RS T P B 1
N20 N 0.333333 0.666667 0.30952(4) 0.0526(14) Uani 1 3 d S T P . .
H20 H 0.333340 0.666672 0.303097 0.063 Uiso 1 3 calc RS T P . .
N19 N 0.333333 0.666667 0.32576(4) 0.0503(14) Uani 1 3 d S T P . .
N18 N 0.333333 0.666667 0.34335(4) 0.0485(13) Uani 1 3 d S T P . .
H18 H 0.333332 0.666667 0.336930 0.058 Uiso 1 3 calc RS T P . .
N17 N 0.333333 0.666667 0.35962(4) 0.0597(15) Uani 1 3 d S T P . .
C9 C 0.0128(2) 0.3455(2) 0.34630(2) 0.0313(6) Uani 1 1 d . . . . .
C8 C -0.0324(2) 0.4036(2) 0.34577(2) 0.0322(6) Uani 1 1 d . . . . .
N6 N 0.666667 0.333333 0.46759(5) 0.0626(16) Uani 1 3 d S T P . .
C17 C -0.0402(2) 0.3442(3) 0.42010(2) 0.0356(7) Uani 1 1 d . . . . .
C10 C -0.0167(2) 0.3946(2) 0.30789(2) 0.0355(7) Uani 1 1 d . . . . .
C4 C 0.2309(2) 0.3526(2) 0.43185(2) 0.0344(7) Uani 1 1 d . . . . .
C11 C 0.0286(2) 0.3377(2) 0.30823(2) 0.0338(7) Uani 1 1 d . . . . .
C5 C 0.2806(2) 0.2989(2) 0.43146(2) 0.0341(7) Uani 1 1 d . . . . .
C16 C 0.0159(3) 0.4463(3) 0.42011(2) 0.0382(7) Uani 1 1 d . . . . .
C14 C 0.0238(2) 0.4537(2) 0.45792(2) 0.0337(7) Uani 1 1 d . . . . .
N24 N 0.666667 0.333333 0.36379(4) 0.0678(18) Uani 1 3 d S T P . .
N13 N 0.000000 0.000000 0.42392(4) 0.0545(14) Uani 1 3 d S T P . .
H13 H 0.000000 0.000000 0.430337 0.065 Uiso 0.5 3 calc RS T P C 1
N2 N 0.666667 0.333333 0.39833(3) 0.0622(16) Uani 1 3 d S T P . .
N1 N 0.666667 0.333333 0.38212(3) 0.0572(15) Uani 1 3 d S T P . .
H1 H 0.666663 0.333346 0.375702 0.069 Uiso 1 3 calc RS T P . .
C46 C 0.666667 0.333333 0.34725(4) 0.0483(15) Uani 1 3 d S T P . .
H46A H 0.612599 0.344828 0.345157 0.072 Uiso 0.3333 1 calc GR . . D -1
H46B H 0.655172 0.267770 0.345157 0.072 Uiso 0.3333 1 calc GR . . D -1
H46C H 0.732230 0.387401 0.345157 0.072 Uiso 0.3333 1 calc GR . . D -1
C15 C -0.0327(2) 0.3501(3) 0.45820(2) 0.0342(7) Uani 1 1 d . . . . .
N14 N 0.000000 0.000000 0.40742(4) 0.0624(16) Uani 1 3 d S T P . .
H14 H 0.000013 0.000002 0.401004 0.075 Uiso 0.5 3 calc RS T P E 2
C3 C 0.2946(3) 0.2961(3) 0.46950(2) 0.0414(8) Uani 1 1 d . . . . .
C2 C 0.2468(3) 0.3511(3) 0.46977(2) 0.0424(8) Uani 1 1 d . . . . .
N22 N 0.333333 0.666667 0.41513(5) 0.080(2) Uani 1 3 d S T P . .
C45 C 0.666667 0.333333 0.35643(4) 0.0505(15) Uani 1 3 d S T P . .
C6 C 0.2491(3) 0.3286(3) 0.41549(2) 0.0431(8) Uani 1 1 d . . . . .
C30 C 0.0080(3) 0.0955(3) 0.44444(3) 0.0546(10) Uani 1 1 d . . . . .
H30A H -0.048493 0.102759 0.442106 0.066 Uiso 1 1 calc R . . . .
H30B H 0.072459 0.154030 0.442461 0.066 Uiso 1 1 calc R . . . .
C7 C -0.0139(3) 0.3823(3) 0.36214(2) 0.0430(8) Uani 1 1 d . . . . .
N23 N 0.666667 0.333333 0.52429(5) 0.099(3) Uani 1 3 d S T P . .
C24 C 0.5801(3) 0.3415(4) 0.46438(3) 0.0682(13) Uani 1 1 d . . . . .
H24A H 0.583870 0.403800 0.466680 0.082 Uiso 1 1 calc R . . . .
H24B H 0.516150 0.282710 0.466419 0.082 Uiso 1 1 calc R . . . .
C18 C -0.0135(3) 0.3981(3) 0.40396(2) 0.0529(10) Uani 1 1 d . . . . .
C36 C 0.4157(3) 0.6477(3) 0.34658(3) 0.0552(10) Uani 1 1 d . . . . .
H36A H 0.482559 0.701283 0.344468 0.066 Uiso 1 1 calc R . . . .
H36B H 0.404135 0.581474 0.344462 0.066 Uiso 1 1 calc R . . . .
C13 C -0.0013(3) 0.4088(3) 0.47421(2) 0.0471(9) Uani 1 1 d . . . . .
C29 C 0.0041(3) 0.0947(3) 0.45426(3) 0.0567(10) Uani 1 1 d . . . . .
H29A H 0.064912 0.154956 0.456564 0.068 Uiso 1 1 calc R . . . .
H29B H -0.056596 0.096936 0.456215 0.068 Uiso 1 1 calc R . . . .
C43 C 0.666667 0.333333 0.53158(7) 0.069(2) Uani 1 3 d S T P . .
C21 C 0.5762(3) 0.3368(3) 0.42000(3) 0.0603(11) Uani 1 1 d . . . . .
H21A H 0.513429 0.274669 0.418254 0.072 Uiso 1 1 calc R . . . .
H21B H 0.574813 0.395963 0.417532 0.072 Uiso 1 1 calc R . . . .
C23 C 0.5798(3) 0.3446(3) 0.45452(3) 0.0606(11) Uani 1 1 d . . . . .
H23A H 0.514936 0.288841 0.452283 0.073 Uiso 1 1 calc R . . . .
H23B H 0.587302 0.409697 0.452535 0.073 Uiso 1 1 calc R . . . .
C37 C 0.2351(3) 0.5839(3) 0.32247(3) 0.0562(10) Uani 1 1 d . . . . .
H37A H 0.179555 0.594691 0.324469 0.067 Uiso 1 1 calc R . . . .
H37B H 0.222949 0.518220 0.324785 0.067 Uiso 1 1 calc R . . . .
C22 C 0.5818(3) 0.3449(3) 0.42978(3) 0.0606(11) Uani 1 1 d . . . . .
H22A H 0.591477 0.411634 0.431535 0.073 Uiso 1 1 calc R . . . .
H22B H 0.517129 0.291694 0.432270 0.073 Uiso 1 1 calc R . . . .
C35 C 0.4137(3) 0.6481(3) 0.35638(3) 0.0640(11) Uani 1 1 d . . . . .
H35A H 0.401901 0.582010 0.358559 0.077 Uiso 1 1 calc R . . . .
H35B H 0.480224 0.701492 0.358565 0.077 Uiso 1 1 calc R . . . .
C41 C 0.333333 0.666667 0.42234(6) 0.065(2) Uani 1 3 d S T P . .
C31 C 0.0925(3) -0.0006(3) 0.42054(3) 0.0595(11) Uani 1 1 d . . . . .
H31A H 0.088651 -0.065770 0.421951 0.071 Uiso 1 1 calc R . . . .
H31B H 0.154352 0.054814 0.423217 0.071 Uiso 1 1 calc R . . . .
C38 C 0.2352(3) 0.5806(3) 0.31272(3) 0.0608(11) Uani 1 1 d . . . . .
H38A H 0.227398 0.515366 0.310746 0.073 Uiso 1 1 calc R . . . .
H38B H 0.177767 0.586684 0.310437 0.073 Uiso 1 1 calc R . . . .
C12 C 0.0096(3) 0.3631(4) 0.29197(2) 0.0581(11) Uani 1 1 d . . . . .
C32 C 0.0967(3) 0.0138(4) 0.41080(3) 0.0675(12) Uani 1 1 d . . . . .
H32A H 0.152155 0.082726 0.409352 0.081 Uiso 1 1 calc R . . . .
H32B H 0.111786 -0.035675 0.408038 0.081 Uiso 1 1 calc R . . . .
C42 C 0.333333 0.666667 0.43182(6) 0.064(2) Uani 1 3 d S T P . .
H42A H 0.289298 0.691795 0.433921 0.096 Uiso 0.3333 1 calc GR . . F -1
H42B H 0.402496 0.710702 0.433921 0.096 Uiso 0.3333 1 calc GR . . F -1
H42C H 0.308205 0.597504 0.433921 0.096 Uiso 0.3333 1 calc GR . . F -1
N15 N 0.333333 0.666667 0.39602(5) 0.090(2) Uani 1 3 d S TU P . .
H15 H 0.333327 0.666670 0.402439 0.107 Uiso 1 3 calc RS T P . .
C44 C 0.666667 0.333333 0.54079(6) 0.065(2) Uani 1 3 d S T P . .
H44A H 0.603990 0.329028 0.542882 0.098 Uiso 0.3333 1 calc GR . . G -1
H44B H 0.725038 0.396010 0.542882 0.098 Uiso 0.3333 1 calc GR . . G -1
H44C H 0.670972 0.274962 0.542882 0.098 Uiso 0.3333 1 calc GR . . G -1
C19 C 0.6875(4) 0.2534(4) 0.38522(3) 0.0679(12) Uani 1 1 d . . . . .
H19A H 0.754668 0.267271 0.383150 0.082 Uiso 1 1 calc R . . . .
H19B H 0.635487 0.186502 0.382992 0.082 Uiso 1 1 calc R . . . .
C20 C 0.6855(4) 0.2531(4) 0.39510(3) 0.0684(12) Uani 1 1 d . . . . .
H20A H 0.631560 0.186244 0.397174 0.082 Uiso 1 1 calc R . . . .
H20B H 0.751179 0.264310 0.397334 0.082 Uiso 1 1 calc R . . . .
N8 N 0.666667 0.333333 0.50508(6) 0.122(4) Uani 1 3 d S TU P . .
H8 H 0.666656 0.333324 0.511495 0.147 Uiso 1 3 calc RS T P . .
C39 C 0.1956(4) 0.6812(5) 0.28780(4) 0.0863(16) Uani 1 1 d . . . . .
N21 N 0.2179(5) 0.6838(5) 0.29463(4) 0.119(2) Uani 1 1 d . . . . .
C1 C 0.2857(4) 0.3327(4) 0.48570(3) 0.0739(14) Uani 1 1 d . . . . .
N7 N 0.666667 0.333333 0.48937(8) 0.147(4) Uani 1 3 d S TU P . .
C26 C 0.7614(7) 0.4226(6) 0.50178(6) 0.148(3) Uani 1 1 d . U . . .
H26A H 0.771559 0.485784 0.504498 0.177 Uiso 1 1 calc R . . . .
H26B H 0.820930 0.415093 0.503075 0.177 Uiso 1 1 calc R . . . .
C28 C 0.0119(9) 0.1095(8) 0.47731(6) 0.174(4) Uani 1 1 d . U . . .
H28A H -0.041876 0.117910 0.474529 0.209 Uiso 1 1 calc R . . . .
H28B H 0.078921 0.165623 0.475518 0.209 Uiso 1 1 calc R . . . .
C25 C 0.7487(8) 0.4260(7) 0.49236(6) 0.165(4) Uani 1 1 d . U . . .
H25A H 0.736126 0.482166 0.490952 0.198 Uiso 1 1 calc R . . . .
H25B H 0.811763 0.439216 0.489420 0.198 Uiso 1 1 calc R . . . .
C40 C 0.1691(7) 0.6757(9) 0.27907(4) 0.158(4) Uani 1 1 d . . . . .
H40A H 0.230323 0.702640 0.275530 0.237 Uiso 1 1 calc GR . . . .
H40B H 0.135788 0.715686 0.278101 0.237 Uiso 1 1 calc GR . . . .
H40C H 0.122658 0.604887 0.277506 0.237 Uiso 1 1 calc GR . . . .
N16 N 0.333333 0.666667 0.38059(13) 0.253(10) Uani 1 3 d S TU P . .
C33 C 0.2657(8) 0.6979(9) 0.39266(6) 0.169(4) Uani 1 1 d . U . . .
H33A H 0.285822 0.767086 0.394680 0.202 Uiso 1 1 calc R . . . .
H33B H 0.195543 0.651165 0.394604 0.202 Uiso 1 1 calc R . . . .
C34 C 0.2715(12) 0.6963(14) 0.38321(7) 0.245(7) Uani 1 1 d . U . . .
H34A H 0.203136 0.650281 0.380875 0.294 Uiso 1 1 calc R . . . .
H34B H 0.294236 0.765161 0.380961 0.294 Uiso 1 1 calc R . . . .
N10 N 0.000000 0.000000 0.47500(11) 0.190(6) Uani 1 3 d S TU P . .
H10 H 0.000000 0.000000 0.468576 0.228 Uiso 0.5 3 calc RS T P H 2
N9 N 0.000000 0.000000 0.49082(15) 0.261(9) Uani 1 3 d DS TU P . .
H9 H 0.000000 -0.000011 0.497244 0.313 Uiso 0.1667 1 calc RS T P I -1
C27 C -0.0002(9) 0.1048(8) 0.48804(7) 0.223(5) Uani 1 1 d D U . . .
H27A H 0.057123 0.165019 0.490738 0.268 Uiso 1 1 calc R . . . .
H27B H -0.064377 0.101387 0.489762 0.268 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni2 S14 2.1702(9) . ?
Ni2 S15 2.1628(9) . ?
Ni2 S16 2.1720(9) . ?
Ni2 S17 2.1694(9) . ?
Ni3 S25 2.1672(9) . ?
Ni3 S24 2.1641(9) . ?
Ni3 S27 2.1848(9) . ?
Ni3 S26 2.1696(9) . ?
Ni1 S6 2.1702(9) . ?
Ni1 S7 2.1647(9) . ?
Ni1 S4 2.1729(10) . ?
Ni1 S5 2.1721(9) . ?
S14 C9 1.716(3) . ?
S15 C8 1.714(3) . ?
S16 C11 1.726(3) . ?
S25 C15 1.716(3) . ?
S6 C5 1.716(3) . ?
S17 C10 1.726(3) . ?
S24 C14 1.708(3) . ?
S27 C17 1.728(3) . ?
S7 C4 1.718(3) . ?
S26 C16 1.726(3) . ?
S4 C3 1.722(3) . ?
S12 C9 1.745(3) . ?
S12 C7 1.729(4) . ?
S5 C2 1.718(4) . ?
S13 C8 1.736(3) . ?
S13 C7 1.734(4) . ?
S8 C5 1.745(3) . ?
S8 C6 1.734(4) . ?
S23 C15 1.746(3) . ?
S23 C13 1.736(4) . ?
S9 C4 1.742(3) . ?
S9 C6 1.731(4) . ?
S22 C14 1.743(3) . ?
S22 C13 1.729(4) . ?
S18 C11 1.736(3) . ?
S18 C12 1.736(5) . ?
S29 C17 1.746(3) . ?
S29 C18 1.735(4) . ?
S28 C16 1.741(3) . ?
S28 C18 1.725(5) . ?
S19 C10 1.741(3) . ?
S19 C12 1.721(5) . ?
S10 C6 1.651(3) . ?
S2 C3 1.742(3) . ?
S2 C1 1.737(5) . ?
S11 C7 1.651(3) . ?
S3 C2 1.738(3) . ?
S3 C1 1.721(5) . ?
S21 C13 1.649(4) . ?
S30 C18 1.651(4) . ?
S20 C12 1.656(4) . ?
S1 C1 1.647(4) . ?
N12 C30 1.486(4) 3 ?
N12 C30 1.486(4) . ?
N12 C30 1.486(4) 2 ?
N3 C21 1.496(5) 2_655 ?
N3 C21 1.496(5) 3_665 ?
N3 C21 1.496(5) . ?
N4 C22 1.487(5) 2_655 ?
N4 C22 1.487(5) 3_665 ?
N4 C22 1.487(5) . ?
N5 C23 1.504(4) . ?
N5 C23 1.504(5) 2_655 ?
N5 C23 1.504(5) 3_665 ?
N11 C29 1.499(4) 3 ?
N11 C29 1.499(5) 2 ?
N11 C29 1.500(4) . ?
N20 C38 1.498(4) . ?
N20 C38 1.498(4) 3_565 ?
N20 C38 1.498(4) 2_665 ?
N19 C37 1.485(4) . ?
N19 C37 1.484(4) 3_565 ?
N19 C37 1.484(4) 2_665 ?
N18 C36 1.508(4) 2_665 ?
N18 C36 1.508(4) 3_565 ?
N18 C36 1.508(4) . ?
N17 C35 1.477(5) 2_665 ?
N17 C35 1.477(5) 3_565 ?
N17 C35 1.477(5) . ?
C9 C8 1.369(4) . ?
N6 C24 1.473(5) 2_655 ?
N6 C24 1.473(5) 3_665 ?
N6 C24 1.473(5) . ?
C17 C16 1.349(5) . ?
C10 C11 1.352(5) . ?
C4 C5 1.367(5) . ?
C14 C15 1.369(5) . ?
N24 C45 1.147(8) . ?
N13 C31 1.509(5) 3 ?
N13 C31 1.509(5) 2 ?
N13 C31 1.509(5) . ?
N2 C20 1.477(5) . ?
N2 C20 1.477(5) 2_655 ?
N2 C20 1.477(5) 3_665 ?
N1 C19 1.484(5) . ?
N1 C19 1.484(5) 2_655 ?
N1 C19 1.484(5) 3_665 ?
C46 C45 1.429(9) . ?
N14 C32 1.477(5) 3 ?
N14 C32 1.477(5) 2 ?
N14 C32 1.477(5) . ?
C3 C2 1.358(5) . ?
N22 C41 1.123(10) . ?
C30 C29 1.531(6) . ?
N23 C43 1.135(11) . ?
C24 C23 1.537(7) . ?
C36 C35 1.528(6) . ?
C43 C44 1.434(13) . ?
C21 C22 1.528(6) . ?
C37 C38 1.521(6) . ?
C41 C42 1.478(12) . ?
C31 C32 1.529(6) . ?
N15 C33 1.433(9) . ?
N15 C33 1.433(9) 3_565 ?
N15 C33 1.433(9) 2_665 ?
C19 C20 1.540(6) . ?
N8 C26 1.495(9) 3_665 ?
N8 C26 1.495(9) 2_655 ?
N8 C26 1.495(10) . ?
C39 N21 1.112(7) . ?
C39 C40 1.409(8) . ?
N7 C25 1.417(11) . ?
N7 C25 1.417(10) 3_665 ?
N7 C25 1.417(10) 2_655 ?
C26 C25 1.485(11) . ?
C28 N10 1.626(11) . ?
C28 C27 1.679(14) . ?
N16 C34 1.297(15) . ?
N16 C34 1.297(16) 3_565 ?
N16 C34 1.297(15) 2_665 ?
C33 C34 1.475(13) . ?
N9 C27 1.656(9) . ?
N9 C27 1.656(9) 2 ?
N9 C27 1.656(9) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S14 Ni2 S16 87.84(3) . . ?
S14 Ni2 S17 178.62(4) . . ?
S15 Ni2 S14 92.99(3) . . ?
S15 Ni2 S16 177.63(4) . . ?
S15 Ni2 S17 86.03(3) . . ?
S17 Ni2 S16 93.10(3) . . ?
S25 Ni3 S27 88.24(3) . . ?
S25 Ni3 S26 177.93(4) . . ?
S24 Ni3 S25 92.92(3) . . ?
S24 Ni3 S27 178.08(4) . . ?
S24 Ni3 S26 85.30(4) . . ?
S26 Ni3 S27 93.51(4) . . ?
S6 Ni1 S4 87.69(3) . . ?
S6 Ni1 S5 179.19(4) . . ?
S7 Ni1 S6 93.08(3) . . ?
S7 Ni1 S4 178.08(5) . . ?
S7 Ni1 S5 86.23(4) . . ?
S5 Ni1 S4 92.99(4) . . ?
C9 S14 Ni2 102.17(11) . . ?
C8 S15 Ni2 102.51(11) . . ?
C11 S16 Ni2 102.19(11) . . ?
C15 S25 Ni3 102.28(12) . . ?
C5 S6 Ni1 102.19(11) . . ?
C10 S17 Ni2 101.84(11) . . ?
C14 S24 Ni3 102.47(12) . . ?
C17 S27 Ni3 101.17(12) . . ?
C4 S7 Ni1 102.30(11) . . ?
C16 S26 Ni3 101.60(12) . . ?
C3 S4 Ni1 101.98(13) . . ?
C7 S12 C9 97.20(16) . . ?
C2 S5 Ni1 102.12(12) . . ?
C7 S13 C8 97.28(16) . . ?
C6 S8 C5 97.46(17) . . ?
C13 S23 C15 97.24(17) . . ?
C6 S9 C4 97.39(16) . . ?
C13 S22 C14 97.34(17) . . ?
C12 S18 C11 97.01(17) . . ?
C18 S29 C17 97.28(18) . . ?
C18 S28 C16 97.04(18) . . ?
C12 S19 C10 97.10(18) . . ?
C1 S2 C3 96.8(2) . . ?
C1 S3 C2 97.4(2) . . ?
C30 N12 C30 109.1(3) . 2 ?
C30 N12 C30 109.1(3) 2 3 ?
C30 N12 C30 109.1(3) . 3 ?
C21 N3 C21 108.9(3) 2_655 3_665 ?
C21 N3 C21 108.9(3) 2_655 . ?
C21 N3 C21 108.9(3) 3_665 . ?
C22 N4 C22 108.0(3) 2_655 3_665 ?
C22 N4 C22 108.0(3) 2_655 . ?
C22 N4 C22 108.0(3) 3_665 . ?
C23 N5 C23 109.3(3) 2_655 3_665 ?
C23 N5 C23 109.3(3) 2_655 . ?
C23 N5 C23 109.3(3) 3_665 . ?
C29 N11 C29 109.3(3) 3 . ?
C29 N11 C29 109.3(3) 2 . ?
C29 N11 C29 109.3(3) 3 2 ?
C38 N20 C38 109.5(3) . 3_565 ?
C38 N20 C38 109.5(3) . 2_665 ?
C38 N20 C38 109.5(3) 3_565 2_665 ?
C37 N19 C37 108.8(3) 3_565 . ?
C37 N19 C37 108.8(3) 2_665 . ?
C37 N19 C37 108.8(3) 3_565 2_665 ?
C36 N18 C36 109.5(3) 2_665 3_565 ?
C36 N18 C36 109.5(3) 2_665 . ?
C36 N18 C36 109.5(3) 3_565 . ?
C35 N17 C35 109.0(3) 3_565 . ?
C35 N17 C35 109.0(3) 2_665 . ?
C35 N17 C35 109.0(3) 2_665 3_565 ?
S14 C9 S12 122.90(19) . . ?
C8 C9 S14 121.2(2) . . ?
C8 C9 S12 115.8(2) . . ?
S15 C8 S13 122.77(19) . . ?
C9 C8 S15 121.0(2) . . ?
C9 C8 S13 116.2(2) . . ?
C24 N6 C24 109.0(3) 3_665 . ?
C24 N6 C24 109.0(4) 2_655 . ?
C24 N6 C24 109.0(3) 2_655 3_665 ?
S27 C17 S29 122.6(2) . . ?
C16 C17 S27 121.8(2) . . ?
C16 C17 S29 115.5(2) . . ?
S17 C10 S19 121.8(2) . . ?
C11 C10 S17 121.9(2) . . ?
C11 C10 S19 116.3(2) . . ?
S7 C4 S9 122.62(19) . . ?
C5 C4 S7 121.2(2) . . ?
C5 C4 S9 116.2(2) . . ?
S16 C11 S18 122.9(2) . . ?
C10 C11 S16 120.9(2) . . ?
C10 C11 S18 116.2(2) . . ?
S6 C5 S8 123.0(2) . . ?
C4 C5 S6 121.3(2) . . ?
C4 C5 S8 115.7(2) . . ?
S26 C16 S28 121.2(2) . . ?
C17 C16 S26 121.9(2) . . ?
C17 C16 S28 116.9(2) . . ?
S24 C14 S22 122.56(19) . . ?
C15 C14 S24 121.3(2) . . ?
C15 C14 S22 116.1(2) . . ?
C31 N13 C31 108.5(3) 3 . ?
C31 N13 C31 108.5(3) 3 2 ?
C31 N13 C31 108.5(3) 2 . ?
C20 N2 C20 109.0(3) 2_655 . ?
C20 N2 C20 109.0(3) 2_655 3_665 ?
C20 N2 C20 109.0(3) 3_665 . ?
C19 N1 C19 110.0(3) 2_655 3_665 ?
C19 N1 C19 110.0(3) . 2_655 ?
C19 N1 C19 110.0(3) . 3_665 ?
S25 C15 S23 123.2(2) . . ?
C14 C15 S25 121.0(2) . . ?
C14 C15 S23 115.8(2) . . ?
C32 N14 C32 108.0(3) 2 . ?
C32 N14 C32 108.0(3) 3 . ?
C32 N14 C32 108.0(3) 3 2 ?
S4 C3 S2 122.3(2) . . ?
C2 C3 S4 121.4(3) . . ?
C2 C3 S2 116.2(3) . . ?
S5 C2 S3 122.5(2) . . ?
C3 C2 S5 121.4(3) . . ?
C3 C2 S3 116.1(3) . . ?
N24 C45 C46 180.0 . . ?
S9 C6 S8 113.19(19) . . ?
S10 C6 S8 123.1(2) . . ?
S10 C6 S9 123.7(2) . . ?
N12 C30 C29 110.3(4) . . ?
S12 C7 S13 113.49(19) . . ?
S11 C7 S12 124.3(2) . . ?
S11 C7 S13 122.2(2) . . ?
N6 C24 C23 111.1(4) . . ?
S28 C18 S29 113.3(2) . . ?
S30 C18 S29 123.8(3) . . ?
S30 C18 S28 123.0(3) . . ?
N18 C36 C35 108.2(4) . . ?
S22 C13 S23 113.44(19) . . ?
S21 C13 S23 123.5(2) . . ?
S21 C13 S22 123.1(2) . . ?
N11 C29 C30 109.0(4) . . ?
N23 C43 C44 180.0 . . ?
N3 C21 C22 109.2(4) . . ?
N5 C23 C24 108.5(4) . . ?
N19 C37 C38 110.9(4) . . ?
N4 C22 C21 111.2(4) . . ?
N17 C35 C36 111.3(4) . . ?
N22 C41 C42 180.0 . . ?
N13 C31 C32 108.5(4) . . ?
N20 C38 C37 108.7(4) . . ?
S19 C12 S18 113.4(2) . . ?
S20 C12 S18 122.9(3) . . ?
S20 C12 S19 123.7(3) . . ?
N14 C32 C31 111.4(4) . . ?
C33 N15 C33 107.5(5) 3_565 2_665 ?
C33 N15 C33 107.5(5) . 2_665 ?
C33 N15 C33 107.5(5) . 3_565 ?
N1 C19 C20 108.4(4) . . ?
N2 C20 C19 110.4(4) . . ?
C26 N8 C26 108.9(5) . 3_665 ?
C26 N8 C26 108.9(5) . 2_655 ?
C26 N8 C26 108.8(5) 3_665 2_655 ?
N21 C39 C40 177.7(8) . . ?
S3 C1 S2 113.5(2) . . ?
S1 C1 S2 122.6(3) . . ?
S1 C1 S3 123.9(3) . . ?
C25 N7 C25 109.7(7) . 2_655 ?
C25 N7 C25 109.7(7) 3_665 2_655 ?
C25 N7 C25 109.7(6) . 3_665 ?
C25 C26 N8 106.7(8) . . ?
N10 C28 C27 102.9(9) . . ?
N7 C25 C26 110.8(9) . . ?
C34 N16 C34 110.6(11) 3_565 2_665 ?
C34 N16 C34 110.5(11) . 3_565 ?
C34 N16 C34 110.5(11) . 2_665 ?
N15 C33 C34 107.4(8) . . ?
N16 C34 C33 112.4(13) . . ?
C28 N10 C28 115.2(6) 2 3 ?
C28 N10 C28 115.2(6) 2 . ?
C28 N10 C28 115.2(6) 3 . ?
C27 N9 C27 113.4(9) . 2 ?
C27 N9 C27 113.4(9) . 3 ?
C27 N9 C27 113.4(9) 2 3 ?
N9 C27 C28 104.4(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.615
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_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_123K
_database_code_depnum_ccdc_archive 'CCDC 2025004'
loop_
_audit_author_name
_audit_author_address
'Kiyonori Takahashi'
;Research Institute for Electronic Science, Hokkaido University
Japan
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-09
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'9(C6 Ni S10), 9(C6 H13 N2), (C6 H12 N2), 6(C2 H3 N)'
_chemical_formula_sum            'C126 H147 N26 Ni9 S90'
_chemical_formula_weight         5440.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N OSNi'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   15.1802(2)
_cell_length_b                   15.1802(2)
_cell_length_c                   155.6425(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     31060.9(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    22401
_cell_measurement_temperature    123
_cell_measurement_theta_max      72.5480
_cell_measurement_theta_min      3.3510
_shelx_estimated_absorpt_T_max   0.569
_shelx_estimated_absorpt_T_min   0.250
_exptl_absorpt_coefficient_mu    9.776
_exptl_absorpt_correction_T_max  0.08938
_exptl_absorpt_correction_T_min  0.01342
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             16668
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.065
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       138
_diffrn_reflns_limit_l_min       -192
_diffrn_reflns_number            68632
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.969
_diffrn_reflns_theta_min         2.555
_diffrn_ambient_temperature      123
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   1.00   0.50    6.62    --    0.00  27.00 -46.00   50
  2  ω    -19.00   6.00   0.50   26.46    --    5.00  27.00 -46.00   50
  3  ω    -99.00 -47.00   0.50   26.46    --  -94.70  27.00 -46.00  104
  4  ω    -87.00 -62.00   0.50    6.62    --    0.00  28.00-150.00   50
  5  ω     44.00  85.00   0.50    6.62    --    0.00  28.00-150.00   82
  6  ω    -89.00  50.00   0.50    6.62    --    0.00   9.00  30.00  278
  7  ω   -100.00 -74.00   0.50   26.46    --  -94.70  37.00  90.00   52
  8  ω   -129.00-103.00   0.50   26.46    --  -94.70  18.00 -90.00   52
  9  ω   -184.00  -6.00   0.50   26.46    --  -94.70  46.00 150.00  356
 10  ω   -181.00-156.00   0.50   26.46    --  -94.70  18.00 -90.00   50
 11  ω    -88.00 -46.00   0.50   26.46    --  -94.70   9.00 -60.00   84
 12  ω   -101.00 -75.00   0.50   26.46    --  -94.70   9.00-150.00   52
 13  ω    -54.00 -28.00   0.50   26.46    --  -94.70   9.00-150.00   52
 14  ω   -143.00  -5.00   0.50   26.46    --  -94.70  46.00-150.00  276
 15  ω   -184.00-119.00   0.50   26.46    --  -94.70  46.00  90.00  130
 16  ω   -111.00 -12.00   0.50   26.46    --  -94.70  46.00  90.00  198
 17  ω   -165.00 -97.00   0.50   26.46    --  -94.70   9.00 -60.00  136
 18  ω   -146.00-121.00   0.50   26.46    --  -94.70  37.00  90.00   50
 19  ω   -182.00-157.00   0.50   26.46    --  -94.70  37.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0211427000
_diffrn_orient_matrix_UB_12      0.0476780000
_diffrn_orient_matrix_UB_13      0.0090397000
_diffrn_orient_matrix_UB_21      0.0862967000
_diffrn_orient_matrix_UB_22      -0.0243493000
_diffrn_orient_matrix_UB_23      0.0012000000
_diffrn_orient_matrix_UB_31      0.0763789000
_diffrn_orient_matrix_UB_32      0.1042467000
_diffrn_orient_matrix_UB_33      -0.0038567000
_diffrn_oxdiff_digest_frames     
;
01f0659071ef7eb96102548ee956c74a4d02152a8f7
;
_diffrn_oxdiff_digest_hkl        
;
011294dd896130dd37a6ac3dddcd401028b88a
;
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12370
_reflns_number_total             13667
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         13667
_refine_ls_number_restraints     606
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1087P)²+45.2746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N19-N20
 2.54 with sigma of 0.02
 C32-N14 = C31-N13
 1.5 with sigma of 0.02
 C31-C32
 1.54 with sigma of 0.02
 N7-C25_$1 = N8-C26_$1
 1.5 with sigma of 0.02
 N7-N8 = N13_$3-N14_$3
 2.54 with sigma of 0.02
 N9-C27
 1.5 with sigma of 0.02
 N19-C45_$2
 1.468 with sigma of 0.02
 N19-C46_$2
 2.469 with sigma of 0.04
 C45-N20
 2.469 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N19 \\sim C45 \\sim C46 \\sim N10 \\sim C28 \\sim N9 \\sim C27: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H11(0.16667) H12(0.16667) H10(0.16667) H9(0.16667) H40A(0.33333)
 H40B(0.33333) H40C(0.33333) H42A(0.33333) H42B(0.33333) H42C(0.33333)
 H43A(0.33333) H43B(0.33333) H43C(0.33333) H13(0.16667) H14(0.16667)
6.a Ternary CH refined with riding coordinates:
 N3(H3), N11(H11), N5(H5), N12(H12), N15(H15), N17(H17), N1(H1), N10(H10),
 N9(H9), N20(H20), N8(H8), N13(H13), N14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C24(H24A,H24B), C23(H23A,H23B), C21(H21A,H21B), C35(H35A,
 H35B), C22(H22A,H22B), C36(H36A,H36B), C30(H30A,H30B), C34(H34A,H34B),
 C28(H28A,H28B), C20(H20A,H20B), C19(H19A,H19B), C33(H33A,H33B), C27(H27A,H27B),
  C46(H46A,H46B), C26(H26A,H26B), C45(H45A,H45B), C25(H25A,H25B), C31(H31A,
 H31B), C32(H32A,H32B)
6.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C38(H38A,H38B,
 H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni2 Ni 1.03760(4) 0.70082(4) 0.66038(2) 0.05047(14) Uani 1 1 d . U . . .
Ni3 Ni 1.00729(4) 0.40278(4) 0.56091(2) 0.05141(14) Uani 1 1 d . U . . .
Ni1 Ni 0.93963(4) 0.67476(4) 0.54939(2) 0.05259(14) Uani 1 1 d . U . . .
S15 S 1.15225(6) 0.76553(6) 0.65041(2) 0.05527(18) Uani 1 1 d . U . . .
S17 S 1.16302(6) 0.77191(6) 0.66934(2) 0.05416(18) Uani 1 1 d . U . . .
S16 S 0.92499(5) 0.63957(6) 0.67056(2) 0.05301(17) Uani 1 1 d . U . . .
S27 S 1.07596(6) 0.35073(6) 0.57051(2) 0.05451(18) Uani 1 1 d . U . . .
S6 S 0.81520(6) 0.61220(6) 0.55850(2) 0.05579(18) Uani 1 1 d . U . . .
S7 S 1.05419(6) 0.73717(6) 0.55942(2) 0.05404(17) Uani 1 1 d . U . . .
S14 S 0.91290(6) 0.63610(6) 0.65122(2) 0.05425(18) Uani 1 1 d . U . . .
S24 S 0.94247(6) 0.46014(6) 0.55160(2) 0.05593(18) Uani 1 1 d . U . . .
S25 S 1.07242(6) 0.35203(6) 0.55104(2) 0.05410(18) Uani 1 1 d . U . . .
S26 S 0.94217(6) 0.45766(6) 0.57045(2) 0.05678(18) Uani 1 1 d . U . . .
S18 S 0.94854(6) 0.64930(6) 0.69000(2) 0.05802(19) Uani 1 1 d . U . . .
S5 S 1.06292(6) 0.74104(6) 0.54014(2) 0.05731(19) Uani 1 1 d . U . . .
S9 S 1.03362(6) 0.72712(6) 0.57891(2) 0.05763(18) Uani 1 1 d . U . . .
S8 S 0.81364(6) 0.61430(6) 0.57800(2) 0.05937(19) Uani 1 1 d . U . . .
S23 S 1.06023(6) 0.35596(7) 0.53152(2) 0.06073(19) Uani 1 1 d . U . . .
S19 S 1.16805(6) 0.77340(6) 0.68881(2) 0.05914(19) Uani 1 1 d . U . . .
S4 S 0.82384(6) 0.61276(7) 0.53947(2) 0.05984(19) Uani 1 1 d . U . . .
S22 S 0.94159(7) 0.45761(7) 0.53216(2) 0.0621(2) Uani 1 1 d . U . . .
S29 S 1.07394(7) 0.36172(7) 0.59009(2) 0.0622(2) Uani 1 1 d . U . . .
S12 S 0.91402(7) 0.63842(7) 0.63164(2) 0.0661(2) Uani 1 1 d . U . . .
S28 S 0.95331(7) 0.46077(7) 0.58986(2) 0.0655(2) Uani 1 1 d . U . . .
S13 S 1.13330(7) 0.76047(8) 0.63099(2) 0.0674(2) Uani 1 1 d . U . . .
S10 S 0.91469(8) 0.67415(7) 0.59517(2) 0.0705(2) Uani 1 1 d . U . . .
S20 S 1.07247(8) 0.72368(8) 0.70607(2) 0.0766(3) Uani 1 1 d . U . . .
S3 S 1.06170(8) 0.72932(9) 0.52066(2) 0.0759(3) Uani 1 1 d . U . . .
S2 S 0.84152(8) 0.61350(9) 0.52006(2) 0.0786(3) Uani 1 1 d . U . . .
S30 S 1.01697(9) 0.41899(9) 0.60670(2) 0.0831(3) Uani 1 1 d . U . . .
S21 S 1.00083(9) 0.41459(10) 0.51515(2) 0.0837(3) Uani 1 1 d . U . . .
S11 S 1.01772(10) 0.69703(12) 0.61457(2) 0.0971(4) Uani 1 1 d . U . . .
S1 S 0.95834(12) 0.66299(15) 0.50371(2) 0.1224(6) Uani 1 1 d . U . . .
N3 N 1.333333 0.666667 0.58368(3) 0.0607(11) Uani 1 3 d S TU P . .
H3 H 1.333323 0.666666 0.590108 0.073 Uiso 1 3 calc RS T P . .
N11 N 1.000000 1.000000 0.54262(4) 0.0674(12) Uani 1 3 d S TU P . .
H11 H 1.000000 1.000000 0.536197 0.081 Uiso 0.5 3 calc RS T P A 1
N5 N 1.333333 0.666667 0.54919(3) 0.0588(10) Uani 1 3 d S TU P . .
H5 H 1.333336 0.666667 0.555610 0.071 Uiso 1 3 calc RS T P . .
N4 N 1.333333 0.666667 0.56740(3) 0.0601(10) Uani 1 3 d S TU P . .
N12 N 1.000000 1.000000 0.55891(4) 0.0653(12) Uani 1 3 d S TU P . .
H12 H 1.000008 1.000000 0.565337 0.078 Uiso 0.5 3 calc RS T P B 2
N2 N 1.333333 0.666667 0.60173(3) 0.0672(12) Uani 1 3 d S TU P . .
N15 N 1.000000 1.000000 0.64295(4) 0.0670(12) Uani 1 3 d S TU P . .
H15 H 0.999999 1.000010 0.636526 0.080 Uiso 1 3 calc RS T P . .
N6 N 1.333333 0.666667 0.53286(3) 0.0655(12) Uani 1 3 d S TU P . .
N16 N 1.000000 1.000000 0.65918(4) 0.0645(12) Uani 1 3 d S TU P . .
N24 N 1.333333 0.666667 0.63631(4) 0.0763(14) Uani 1 3 d S TU P . .
N18 N 1.000000 1.000000 0.69299(4) 0.0740(13) Uani 1 3 d S TU P . .
N17 N 1.000000 1.000000 0.67676(4) 0.0635(11) Uani 1 3 d S TU P . .
H17 H 0.999998 1.000007 0.670335 0.076 Uiso 1 3 calc RS T P . .
N1 N 1.333333 0.666667 0.61798(3) 0.0690(12) Uani 1 3 d S TU P . .
H1 H 1.333344 0.666664 0.624407 0.083 Uiso 1 3 calc RS T P . .
N10 N 1.000000 1.000000 0.52569(12) 0.215(6) Uani 1 3 d S TU P . .
H10 H 1.000004 1.000001 0.532118 0.258 Uiso 0.5 3 calc RS T P C 2
C17 C 1.0404(2) 0.3854(2) 0.57993(2) 0.0556(7) Uani 1 1 d . U . . .
C8 C 0.9765(3) 0.6721(2) 0.64153(2) 0.0554(7) Uani 1 1 d . U . . .
C39 C 1.333333 0.666667 0.64354(4) 0.0634(13) Uani 1 3 d S TU P . .
N22 N 0.666667 0.333333 0.52428(5) 0.108(2) Uani 1 3 d S TU P . .
N9 N 1.000000 1.000000 0.50890(12) 0.254(8) Uani 1 3 d DS TU P . .
H9 H 1.000013 1.000000 0.502475 0.304 Uiso 0.1667 1 calc RS T P D -1
C5 C 0.9807(2) 0.7008(2) 0.56859(2) 0.0536(6) Uani 1 1 d . U . . .
N21 N 0.666667 0.333333 0.58511(5) 0.0964(19) Uani 1 3 d S TU P . .
C4 C 0.8782(2) 0.6476(2) 0.56817(2) 0.0550(6) Uani 1 1 d . U . . .
C10 C 0.9995(2) 0.6788(2) 0.67961(2) 0.0523(6) Uani 1 1 d . U . . .
C16 C 0.9844(2) 0.4314(2) 0.57988(2) 0.0566(7) Uani 1 1 d . U . . .
C9 C 1.0787(2) 0.7284(2) 0.64122(2) 0.0550(6) Uani 1 1 d . U . . .
C14 C 0.9761(2) 0.4296(2) 0.54206(2) 0.0551(6) Uani 1 1 d . U . . .
C40 C 1.333333 0.666667 0.65295(4) 0.0617(13) Uani 1 3 d S TU P . .
H40A H 1.369374 0.736941 0.655047 0.092 Uiso 0.3333 1 calc GR . . E -1
H40B H 1.367567 0.630626 0.655047 0.092 Uiso 0.3333 1 calc GR . . E -1
H40C H 1.263059 0.632433 0.655047 0.092 Uiso 0.3333 1 calc GR . . E -1
C11 C 1.1024(2) 0.7366(2) 0.67906(2) 0.0543(6) Uani 1 1 d . U . . .
C15 C 1.0322(2) 0.3826(2) 0.54173(2) 0.0551(6) Uani 1 1 d . U . . .
N20 N 0.666667 0.333333 0.60401(4) 0.0907(18) Uani 1 3 d DS TU P . .
H20 H 0.666653 0.333329 0.597588 0.109 Uiso 1 3 calc RS T P . .
C44 C 0.666667 0.333333 0.53167(5) 0.0809(17) Uani 1 3 d S TU P . .
C6 C 0.9200(3) 0.6714(2) 0.58461(2) 0.0591(7) Uani 1 1 d . U . . .
C29 C 1.0951(3) 1.0040(3) 0.54586(3) 0.0718(9) Uani 1 1 d . U . . .
H29A H 1.155690 1.064936 0.543557 0.086 Uiso 1 1 calc R . . . .
H29B H 1.097246 0.942955 0.543929 0.086 Uiso 1 1 calc R . . . .
C24 C 1.2382(3) 0.6581(3) 0.53609(2) 0.0667(8) Uani 1 1 d . U . . .
H24A H 1.179636 0.595349 0.533787 0.080 Uiso 1 1 calc R . . . .
H24B H 1.232679 0.716823 0.534025 0.080 Uiso 1 1 calc R . . . .
C23 C 1.2344(3) 0.6552(3) 0.54596(2) 0.0648(8) Uani 1 1 d . U . . .
H23A H 1.225224 0.711205 0.548185 0.078 Uiso 1 1 calc R . . . .
H23B H 1.176573 0.589839 0.547957 0.078 Uiso 1 1 calc R . . . .
C21 C 1.2385(3) 0.6629(3) 0.58048(2) 0.0624(7) Uani 1 1 d . U . . .
H21A H 1.238360 0.725733 0.582142 0.075 Uiso 1 1 calc R . . . .
H21B H 1.177993 0.604082 0.583048 0.075 Uiso 1 1 calc R . . . .
C2 C 0.8962(3) 0.6494(3) 0.53024(2) 0.0615(7) Uani 1 1 d . U . . .
C3 C 0.9991(3) 0.7040(3) 0.53051(2) 0.0613(7) Uani 1 1 d . U . . .
C35 C 1.0185(3) 0.9175(3) 0.67993(3) 0.0698(9) Uani 1 1 d . U . . .
H35A H 1.084776 0.928779 0.677791 0.084 Uiso 1 1 calc R . . . .
H35B H 0.964377 0.850519 0.677829 0.084 Uiso 1 1 calc R . . . .
C22 C 1.2352(2) 0.6526(3) 0.57064(2) 0.0622(7) Uani 1 1 d . U . . .
H22A H 1.179240 0.584502 0.568965 0.075 Uiso 1 1 calc R . . . .
H22B H 1.221837 0.704322 0.568043 0.075 Uiso 1 1 calc R . . . .
C41 C 0.666667 0.333333 0.57785(5) 0.0761(16) Uani 1 3 d S TU P . .
C36 C 1.0184(3) 0.9199(3) 0.68974(3) 0.0760(9) Uani 1 1 d . U . . .
H36A H 0.964990 0.853134 0.691934 0.091 Uiso 1 1 calc R . . . .
H36B H 1.084875 0.931795 0.691894 0.091 Uiso 1 1 calc R . . . .
C30 C 1.0956(3) 1.0081(3) 0.55567(3) 0.0692(9) Uani 1 1 d . U . . .
H30A H 1.103137 0.951654 0.558020 0.083 Uiso 1 1 calc R . . . .
H30B H 1.154302 1.072986 0.557639 0.083 Uiso 1 1 calc R . . . .
C12 C 1.0629(3) 0.7147(3) 0.69554(2) 0.0606(7) Uani 1 1 d . U . . .
C34 C 1.0163(3) 0.9175(3) 0.65591(3) 0.0686(8) Uani 1 1 d . U . . .
H34A H 0.963745 0.851507 0.658309 0.082 Uiso 1 1 calc R . . . .
H34B H 1.083733 0.929593 0.657811 0.082 Uiso 1 1 calc R . . . .
C42 C 0.666667 0.333333 0.56858(5) 0.0728(15) Uani 1 3 d S TU P . .
H42A H 0.596673 0.303842 0.566481 0.109 Uiso 0.3333 1 calc GR . . F -1
H42B H 0.696158 0.292831 0.566481 0.109 Uiso 0.3333 1 calc GR . . F -1
H42C H 0.707169 0.403327 0.566481 0.109 Uiso 0.3333 1 calc GR . . F -1
C13 C 1.0005(3) 0.4094(3) 0.52567(2) 0.0647(8) Uani 1 1 d . U . . .
C43 C 0.666667 0.333333 0.54090(5) 0.0756(16) Uani 1 3 d S TU P . .
H43A H 0.724458 0.327592 0.543001 0.113 Uiso 0.3333 1 calc GR . . G -1
H43B H 0.603134 0.275542 0.543001 0.113 Uiso 0.3333 1 calc GR . . G -1
H43C H 0.672408 0.396866 0.543001 0.113 Uiso 0.3333 1 calc GR . . G -1
C28 C 1.1127(7) 1.0153(8) 0.52275(7) 0.183(4) Uani 1 1 d . U . . .
H28A H 1.125140 0.965385 0.525811 0.220 Uiso 1 1 calc R . . . .
H28B H 1.167320 1.084411 0.524335 0.220 Uiso 1 1 calc R . . . .
C18 C 1.0145(3) 0.4135(3) 0.59614(2) 0.0663(8) Uani 1 1 d . U . . .
N23 N 1.1337(4) 1.0164(4) 0.62820(3) 0.1101(14) Uani 1 1 d . U . . .
C20 C 1.2530(3) 0.6856(3) 0.60492(2) 0.0713(9) Uani 1 1 d . U . . .
H20A H 1.185988 0.631319 0.602849 0.086 Uiso 1 1 calc R . . . .
H20B H 1.264255 0.751361 0.602645 0.086 Uiso 1 1 calc R . . . .
C19 C 1.2529(3) 0.6883(3) 0.61481(2) 0.0735(9) Uani 1 1 d . U . . .
H19A H 1.267185 0.755996 0.616831 0.088 Uiso 1 1 calc R . . . .
H19B H 1.185495 0.636521 0.617030 0.088 Uiso 1 1 calc R . . . .
C33 C 1.0109(3) 0.9134(3) 0.64607(3) 0.0729(9) Uani 1 1 d . U . . .
H33A H 1.073519 0.918045 0.643681 0.087 Uiso 1 1 calc R . . . .
H33B H 0.951978 0.848254 0.644173 0.087 Uiso 1 1 calc R . . . .
C27 C 1.1148(9) 0.9989(9) 0.51215(7) 0.245(6) Uani 1 1 d D U . . .
H27A H 1.110734 0.933268 0.510765 0.294 Uiso 1 1 calc R . . . .
H27B H 1.176418 1.055127 0.509463 0.294 Uiso 1 1 calc R . . . .
C7 C 1.0217(3) 0.6981(3) 0.62518(2) 0.0713(9) Uani 1 1 d . U . . .
N8 N 1.333333 0.666667 0.49464(5) 0.135(3) Uani 1 3 d DS TU P . .
H8 H 1.333319 0.666651 0.488213 0.162 Uiso 1 3 calc RS T P . .
C37 C 1.1526(3) 1.0148(4) 0.62132(3) 0.0864(11) Uani 1 1 d . U . . .
C1 C 0.9535(4) 0.6682(4) 0.51421(3) 0.0874(12) Uani 1 1 d . U . . .
C38 C 1.1753(6) 1.0103(6) 0.61251(4) 0.134(2) Uani 1 1 d . U . . .
H38A H 1.144019 1.040646 0.608971 0.201 Uiso 1 1 calc GR . . . .
H38B H 1.148379 0.939198 0.610824 0.201 Uiso 1 1 calc GR . . . .
H38C H 1.249201 1.048027 0.611682 0.201 Uiso 1 1 calc GR . . . .
C46 C 0.7350(7) 0.4358(5) 0.60764(6) 0.160(3) Uani 1 1 d D U . . .
H46A H 0.805925 0.460038 0.605812 0.192 Uiso 1 1 calc R . . . .
H46B H 0.714660 0.484530 0.605509 0.192 Uiso 1 1 calc R . . . .
C26 C 1.2389(5) 0.6586(6) 0.49789(6) 0.160(3) Uani 1 1 d D U . . .
H26A H 1.228611 0.712554 0.495346 0.192 Uiso 1 1 calc R . . . .
H26B H 1.180037 0.591690 0.496335 0.192 Uiso 1 1 calc R . . . .
C45 C 0.7287(13) 0.4306(8) 0.61656(7) 0.288(7) Uani 1 1 d D U . . .
H45A H 0.797852 0.457208 0.618960 0.346 Uiso 1 1 calc R . . . .
H45B H 0.702508 0.474882 0.618626 0.346 Uiso 1 1 calc R . . . .
N7 N 1.333333 0.666667 0.51021(6) 0.226(8) Uani 1 3 d DS TU P . .
C25 C 1.2472(7) 0.6693(8) 0.50687(6) 0.199(4) Uani 1 1 d D U . . .
H25A H 1.184796 0.613867 0.509537 0.239 Uiso 1 1 calc R . . . .
H25B H 1.252093 0.734645 0.508488 0.239 Uiso 1 1 calc R . . . .
N19 N 0.666667 0.333333 0.61960(8) 0.315(12) Uani 1 3 d DS TU P . .
N13 N 1.000000 1.000000 0.57624(4) 0.0665(12) Uani 1 3 d DS TU P . .
H13 H 0.999987 1.000000 0.569816 0.080 Uiso 0.5 3 calc RS T P H 1
C31 C 1.0934(3) 1.0010(3) 0.57962(3) 0.0707(9) Uani 1 1 d D U . . .
H31A H 1.154777 1.066821 0.578261 0.085 Uiso 1 1 calc R . . . .
H31B H 1.100578 0.945995 0.576885 0.085 Uiso 1 1 calc R . . . .
C32 C 1.0825(3) 0.9852(3) 0.58938(3) 0.0749(9) Uani 1 1 d D U . . .
H32A H 1.067935 0.915532 0.590769 0.090 Uiso 1 1 calc R . . . .
H32B H 1.147324 1.033968 0.592195 0.090 Uiso 1 1 calc R . . . .
N14 N 1.000000 1.000000 0.59270(4) 0.0740(13) Uani 1 3 d DS TU P . .
H14 H 0.999994 1.000001 0.599127 0.089 Uiso 0.5 3 calc RS T P I 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
Ni2 S15 2.1667(9) . ?
Ni2 S17 2.1635(9) . ?
Ni2 S16 2.1690(9) . ?
Ni2 S14 2.1732(9) . ?
Ni3 S27 2.1836(9) . ?
Ni3 S24 2.1635(9) . ?
Ni3 S25 2.1653(9) . ?
Ni3 S26 2.1682(9) . ?
Ni1 S6 2.1641(9) . ?
Ni1 S7 2.1700(9) . ?
Ni1 S5 2.1689(10) . ?
Ni1 S4 2.1696(9) . ?
S15 C9 1.726(3) . ?
S17 C11 1.712(3) . ?
S16 C10 1.716(3) . ?
S27 C17 1.733(3) . ?
S6 C4 1.720(3) . ?
S7 C5 1.723(3) . ?
S14 C8 1.725(3) . ?
S24 C14 1.708(3) . ?
S25 C15 1.724(3) . ?
S26 C16 1.726(3) . ?
S18 C10 1.752(3) . ?
S18 C12 1.737(4) . ?
S5 C3 1.720(3) . ?
S9 C5 1.750(3) . ?
S9 C6 1.737(4) . ?
S8 C4 1.750(3) . ?
S8 C6 1.737(4) . ?
S23 C15 1.745(3) . ?
S23 C13 1.746(4) . ?
S19 C11 1.746(3) . ?
S19 C12 1.737(4) . ?
S4 C2 1.723(4) . ?
S22 C14 1.747(3) . ?
S22 C13 1.734(4) . ?
S29 C17 1.752(3) . ?
S29 C18 1.741(4) . ?
S12 C8 1.745(3) . ?
S12 C7 1.739(4) . ?
S28 C16 1.745(3) . ?
S28 C18 1.732(4) . ?
S13 C9 1.748(3) . ?
S13 C7 1.726(4) . ?
S10 C6 1.646(3) . ?
S20 C12 1.645(3) . ?
S3 C3 1.743(3) . ?
S3 C1 1.744(5) . ?
S2 C2 1.745(3) . ?
S2 C1 1.732(5) . ?
S30 C18 1.645(4) . ?
S21 C13 1.638(3) . ?
S11 C7 1.653(4) . ?
S1 C1 1.640(4) . ?
N3 C21 1.497(4) . ?
N3 C21 1.496(4) 2_755 ?
N3 C21 1.496(4) 3_775 ?
N11 C29 1.502(4) 3_675 ?
N11 C29 1.502(4) 2_765 ?
N11 C29 1.502(4) . ?
N5 C23 1.509(4) . ?
N5 C23 1.509(4) 3_775 ?
N5 C23 1.509(4) 2_755 ?
N4 C22 1.484(4) 3_775 ?
N4 C22 1.484(4) 2_755 ?
N4 C22 1.484(4) . ?
N12 C30 1.482(4) 2_765 ?
N12 C30 1.482(4) . ?
N12 C30 1.482(4) 3_675 ?
N2 C20 1.472(4) . ?
N2 C20 1.472(4) 3_775 ?
N2 C20 1.472(4) 2_755 ?
N15 C33 1.486(4) 2_765 ?
N15 C33 1.486(4) 3_675 ?
N15 C33 1.486(4) . ?
N6 C24 1.471(4) 3_775 ?
N6 C24 1.472(4) . ?
N6 C24 1.471(4) 2_755 ?
N16 C34 1.483(4) . ?
N16 C34 1.483(4) 2_765 ?
N16 C34 1.483(4) 3_675 ?
N24 C39 1.125(8) . ?
N18 C36 1.467(5) 2_765 ?
N18 C36 1.467(5) 3_675 ?
N18 C36 1.468(5) . ?
N17 C35 1.497(4) . ?
N17 C35 1.497(4) 2_765 ?
N17 C35 1.497(4) 3_675 ?
N1 C19 1.498(5) 3_775 ?
N1 C19 1.498(4) 2_755 ?
N1 C19 1.498(4) . ?
N10 C28 1.671(12) 3_675 ?
N10 C28 1.671(11) . ?
N10 C28 1.671(11) 2_765 ?
C17 C16 1.344(5) . ?
C8 C9 1.347(5) . ?
C39 C40 1.464(8) . ?
N22 C44 1.150(10) . ?
N9 C27 1.823(13) 3_675 ?
N9 C27 1.824(12) . ?
N9 C27 1.823(12) 2_765 ?
C5 C4 1.349(5) . ?
N21 C41 1.129(9) . ?
C10 C11 1.359(5) . ?
C14 C15 1.358(5) . ?
N20 C46 1.484(8) . ?
N20 C46 1.484(8) 2_655 ?
N20 C46 1.484(8) 3_665 ?
C44 C43 1.437(11) . ?
C29 C30 1.527(6) . ?
C24 C23 1.538(5) . ?
C21 C22 1.538(5) . ?
C2 C3 1.354(5) . ?
C35 C36 1.527(6) . ?
C41 C42 1.444(10) . ?
C34 C33 1.534(6) . ?
C28 C27 1.671(15) . ?
N23 C37 1.110(6) . ?
C20 C19 1.539(5) . ?
N8 C26 1.467(8) . ?
N8 C26 1.467(8) 3_775 ?
N8 C26 1.467(8) 2_755 ?
C37 C38 1.424(7) . ?
C46 C45 1.391(13) . ?
C26 C25 1.406(12) . ?
C45 N19 1.379(12) . ?
N7 C25 1.426(10) . ?
N7 C25 1.426(10) 2_755 ?
N7 C25 1.426(11) 3_775 ?
N13 C31 1.505(4) 2_765 ?
N13 C31 1.505(4) 3_675 ?
N13 C31 1.505(4) . ?
C31 C32 1.534(5) . ?
C32 N14 1.473(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S15 Ni2 S16 178.54(4) . . ?
S15 Ni2 S14 93.18(3) . . ?
S17 Ni2 S15 85.91(3) . . ?
S17 Ni2 S16 92.95(3) . . ?
S17 Ni2 S14 177.45(4) . . ?
S16 Ni2 S14 87.92(3) . . ?
S24 Ni3 S27 177.80(4) . . ?
S24 Ni3 S25 92.82(3) . . ?
S24 Ni3 S26 85.26(3) . . ?
S25 Ni3 S27 88.33(3) . . ?
S25 Ni3 S26 177.89(4) . . ?
S26 Ni3 S27 93.55(3) . . ?
S6 Ni1 S7 93.09(3) . . ?
S6 Ni1 S5 178.13(4) . . ?
S6 Ni1 S4 86.31(4) . . ?
S5 Ni1 S7 87.56(3) . . ?
S5 Ni1 S4 93.03(4) . . ?
S4 Ni1 S7 179.27(4) . . ?
C9 S15 Ni2 101.75(12) . . ?
C11 S17 Ni2 102.27(12) . . ?
C10 S16 Ni2 102.09(11) . . ?
C17 S27 Ni3 101.10(11) . . ?
C4 S6 Ni1 102.08(12) . . ?
C5 S7 Ni1 101.93(12) . . ?
C8 S14 Ni2 101.97(12) . . ?
C14 S24 Ni3 102.44(11) . . ?
C15 S25 Ni3 102.35(11) . . ?
C16 S26 Ni3 101.55(12) . . ?
C12 S18 C10 97.15(16) . . ?
C3 S5 Ni1 102.26(13) . . ?
C6 S9 C5 97.32(16) . . ?
C6 S8 C4 97.29(16) . . ?
C13 S23 C15 97.10(16) . . ?
C12 S19 C11 97.39(17) . . ?
C2 S4 Ni1 101.87(12) . . ?
C13 S22 C14 97.52(16) . . ?
C18 S29 C17 97.29(17) . . ?
C7 S12 C8 97.25(18) . . ?
C18 S28 C16 97.30(17) . . ?
C7 S13 C9 97.21(18) . . ?
C3 S3 C1 97.15(19) . . ?
C1 S2 C2 97.35(19) . . ?
C21 N3 C21 109.5(2) 3_775 . ?
C21 N3 C21 109.5(2) 3_775 2_755 ?
C21 N3 C21 109.5(2) . 2_755 ?
C29 N11 C29 109.3(3) 3_675 2_765 ?
C29 N11 C29 109.3(3) 3_675 . ?
C29 N11 C29 109.3(3) 2_765 . ?
C23 N5 C23 109.5(2) . 3_775 ?
C23 N5 C23 109.5(2) . 2_755 ?
C23 N5 C23 109.5(2) 3_775 2_755 ?
C22 N4 C22 109.1(2) . 3_775 ?
C22 N4 C22 109.1(2) . 2_755 ?
C22 N4 C22 109.1(2) 3_775 2_755 ?
C30 N12 C30 109.0(3) 3_675 2_765 ?
C30 N12 C30 109.0(3) 3_675 . ?
C30 N12 C30 109.0(3) 2_765 . ?
C20 N2 C20 109.2(2) . 3_775 ?
C20 N2 C20 109.2(2) . 2_755 ?
C20 N2 C20 109.2(2) 3_775 2_755 ?
C33 N15 C33 109.9(3) . 2_765 ?
C33 N15 C33 109.9(3) . 3_675 ?
C33 N15 C33 109.9(3) 2_765 3_675 ?
C24 N6 C24 109.0(3) 3_775 2_755 ?
C24 N6 C24 109.0(3) 3_775 . ?
C24 N6 C24 109.0(3) 2_755 . ?
C34 N16 C34 108.9(3) . 2_765 ?
C34 N16 C34 108.9(3) 2_765 3_675 ?
C34 N16 C34 108.9(3) . 3_675 ?
C36 N18 C36 108.8(3) 3_675 2_765 ?
C36 N18 C36 108.8(3) 3_675 . ?
C36 N18 C36 108.7(3) 2_765 . ?
C35 N17 C35 109.7(3) . 2_765 ?
C35 N17 C35 109.7(3) . 3_675 ?
C35 N17 C35 109.7(3) 2_765 3_675 ?
C19 N1 C19 109.7(2) . 3_775 ?
C19 N1 C19 109.7(2) . 2_755 ?
C19 N1 C19 109.7(2) 3_775 2_755 ?
C28 N10 C28 112.8(6) 3_675 2_765 ?
C28 N10 C28 112.8(6) 2_765 . ?
C28 N10 C28 112.8(6) 3_675 . ?
S27 C17 S29 122.4(2) . . ?
C16 C17 S27 121.7(2) . . ?
C16 C17 S29 115.9(2) . . ?
S14 C8 S12 122.8(2) . . ?
C9 C8 S14 121.2(2) . . ?
C9 C8 S12 116.0(2) . . ?
N24 C39 C40 180.0 . . ?
C27 N9 C27 112.6(7) 2_765 . ?
C27 N9 C27 112.6(7) 3_675 2_765 ?
C27 N9 C27 112.6(7) 3_675 . ?
S7 C5 S9 122.49(19) . . ?
C4 C5 S7 121.3(2) . . ?
C4 C5 S9 116.1(2) . . ?
S6 C4 S8 122.13(19) . . ?
C5 C4 S6 121.6(2) . . ?
C5 C4 S8 116.3(2) . . ?
S16 C10 S18 122.64(19) . . ?
C11 C10 S16 121.2(2) . . ?
C11 C10 S18 116.2(2) . . ?
S26 C16 S28 121.2(2) . . ?
C17 C16 S26 122.0(2) . . ?
C17 C16 S28 116.7(2) . . ?
S15 C9 S13 121.62(19) . . ?
C8 C9 S15 121.9(2) . . ?
C8 C9 S13 116.4(2) . . ?
S24 C14 S22 122.33(19) . . ?
C15 C14 S24 121.7(2) . . ?
C15 C14 S22 116.0(2) . . ?
S17 C11 S19 122.42(19) . . ?
C10 C11 S17 121.5(2) . . ?
C10 C11 S19 116.1(2) . . ?
S25 C15 S23 122.9(2) . . ?
C14 C15 S25 120.6(2) . . ?
C14 C15 S23 116.5(2) . . ?
C46 N20 C46 106.4(5) 3_665 . ?
C46 N20 C46 106.4(5) 3_665 2_655 ?
C46 N20 C46 106.4(5) . 2_655 ?
N22 C44 C43 180.0 . . ?
S9 C6 S8 112.89(18) . . ?
S10 C6 S9 123.2(2) . . ?
S10 C6 S8 123.9(2) . . ?
N11 C29 C30 108.8(3) . . ?
N6 C24 C23 111.4(3) . . ?
N5 C23 C24 107.9(3) . . ?
N3 C21 C22 108.5(3) . . ?
S4 C2 S2 121.9(2) . . ?
C3 C2 S4 121.7(3) . . ?
C3 C2 S2 116.3(3) . . ?
S5 C3 S3 122.6(2) . . ?
C2 C3 S5 121.1(3) . . ?
C2 C3 S3 116.3(3) . . ?
N17 C35 C36 107.9(3) . . ?
N4 C22 C21 110.1(3) . . ?
N21 C41 C42 180.0 . . ?
N18 C36 C35 111.6(4) . . ?
N12 C30 C29 110.6(3) . . ?
S19 C12 S18 113.17(18) . . ?
S20 C12 S18 124.3(2) . . ?
S20 C12 S19 122.5(2) . . ?
N16 C34 C33 110.4(3) . . ?
S22 C13 S23 112.94(19) . . ?
S21 C13 S23 123.6(2) . . ?
S21 C13 S22 123.5(2) . . ?
N10 C28 C27 110.2(9) . . ?
S28 C18 S29 112.8(2) . . ?
S30 C18 S29 124.1(2) . . ?
S30 C18 S28 123.1(2) . . ?
N2 C20 C19 110.7(3) . . ?
N1 C19 C20 108.2(3) . . ?
N15 C33 C34 108.5(3) . . ?
C28 C27 N9 100.5(11) . . ?
S13 C7 S12 113.1(2) . . ?
S11 C7 S12 123.6(2) . . ?
S11 C7 S13 123.4(2) . . ?
C26 N8 C26 108.8(5) 3_775 . ?
C26 N8 C26 108.8(5) 3_775 2_755 ?
C26 N8 C26 108.7(5) . 2_755 ?
N23 C37 C38 178.7(7) . . ?
S2 C1 S3 113.0(2) . . ?
S1 C1 S3 123.1(3) . . ?
S1 C1 S2 123.9(3) . . ?
C45 C46 N20 109.2(7) . . ?
C25 C26 N8 107.8(7) . . ?
N19 C45 C46 113.2(9) . . ?
C25 N7 C25 107.5(6) 2_755 3_775 ?
C25 N7 C25 107.5(6) . 3_775 ?
C25 N7 C25 107.5(6) . 2_755 ?
C26 C25 N7 113.0(8) . . ?
C45 N19 C45 108.9(7) 3_665 2_655 ?
C45 N19 C45 108.9(7) 3_665 . ?
C45 N19 C45 108.9(7) 2_655 . ?
C31 N13 C31 108.5(3) . 2_765 ?
C31 N13 C31 108.5(3) . 3_675 ?
C31 N13 C31 108.5(3) 2_765 3_675 ?
N13 C31 C32 108.5(3) . . ?
N14 C32 C31 111.0(4) . . ?
C32 N14 C32 108.3(3) 3_675 2_765 ?
C32 N14 C32 108.3(3) . 2_765 ?
C32 N14 C32 108.3(3) . 3_675 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.976
_oxdiff_exptl_absorpt_empirical_full_min 0.582
####################################################################### 
# 
# 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_223K
_database_code_depnum_ccdc_archive 'CCDC 2025003'
loop_
_audit_author_name
_audit_author_address
'Kiyonori Takahashi'
;Research Institute for Electronic Science, Hokkaido University
Japan
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-09
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'9(C6 Ni S10), 9(C6 H13 N2),(C6 H12 N2), 6(C2 H3 N)'
_chemical_formula_sum            'C126 H147 N26 Ni9 S90'
_chemical_formula_weight         5440.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N OSNi'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   15.28410(10)
_cell_length_b                   15.28410(10)
_cell_length_c                   155.7874(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     31516.8(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    34615
_cell_measurement_temperature    223
_cell_measurement_theta_max      72.4440
_cell_measurement_theta_min      2.5810
_shelx_estimated_absorpt_T_max   0.573
_shelx_estimated_absorpt_T_min   0.254
_exptl_absorpt_coefficient_mu    9.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             16668
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       188
_diffrn_reflns_limit_l_min       -190
_diffrn_reflns_number            74900
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.848
_diffrn_reflns_theta_min         2.553
_diffrn_ambient_temperature      223
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -41.90   0.15    0.37    --    0.00  55.00   0.00  294
  2  ω    -44.00  75.10   0.15    0.37    --    0.00  46.00 150.00  794
  3  ω    -81.00 -54.00   0.15    0.37    --    0.00  46.00 150.00  180
  4  ω   -115.00 -82.00   0.15    1.47    --  -94.70  46.00-180.00  220
  5  ω    -91.00 -64.00   0.15    1.47    --  -94.70   0.00-150.00  180
  6  ω   -184.00-154.00   0.15    1.47    --  -94.70  37.00   0.00  200
  7  ω   -113.00  -5.00   0.15    1.47    --  -94.70  18.00-180.00  720
  8  ω   -182.00-128.00   0.15    1.47    --  -94.70  18.00-180.00  360
  9  ω   -149.00  -9.95   0.15    1.47    --  -94.70  37.00   0.00  927
 10  ω   -184.00-124.90   0.15    1.47    --  -94.70   0.00-150.00  394
 11  ω    -47.00  -5.90   0.15    1.47    --  -94.70  46.00-180.00  274
 12  ω    -65.00 -40.85   0.15    1.47    --  -94.70  28.00 150.00  161
 13  ω    -36.00  -9.90   0.15    1.47    --  -94.70  28.00 150.00  174
 14  ω   -173.00-148.85   0.15    1.47    --  -94.70  46.00-180.00  161
 15  ω    -71.00 -33.05   0.15    1.47    --  -94.70   0.00-120.00  253
 16  ω   -181.00  -5.95   0.15    1.47    --  -94.70  37.00  30.00 1167
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0025562000
_diffrn_orient_matrix_UB_12      -0.1020407000
_diffrn_orient_matrix_UB_13      -0.0001209000
_diffrn_orient_matrix_UB_21      -0.0301031000
_diffrn_orient_matrix_UB_22      -0.0156589000
_diffrn_orient_matrix_UB_23      0.0095524000
_diffrn_orient_matrix_UB_31      -0.1123990000
_diffrn_orient_matrix_UB_32      -0.0537390000
_diffrn_orient_matrix_UB_33      -0.0025564000
_diffrn_oxdiff_digest_frames     
;
01e646be389c07ffc9572f06043232c87d064598ea3
;
_diffrn_oxdiff_digest_hkl        
;
018edb8cc00981a54a7c6bace09cef8b5e0f32
;
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12117
_reflns_number_total             13824
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         13824
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+47.9327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1273
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-N15
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C34 \\sim C33: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Fixed Sof: H18(0.16667) H17(0.16667) H19(0.16667) H42A(0.33333) H42B(0.33333)
 H42C(0.33333) H20(0.16667) H44A(0.33333) H44B(0.33333) H44C(0.33333)
 H40A(0.33333) H40B(0.33333) H40C(0.33333) H16(0.16667) H15(0.16667)
5.a Ternary CH refined with riding coordinates:
 N18(H18), N12(H12), N17(H17), N14(H14), N4(H4), N6(H6), N19(H19), N8(H8),
 N20(H20), N9(H9), N1(H1), N16(H16), N15(H15)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C36(H36A,H36B), C29(H29A,H29B), C23(H23A,H23B), C35(H35A,
 H35B), C22(H22A,H22B), C24(H24A,H24B), C31(H31A,H31B), C21(H21A,H21B),
 C37(H37A,H37B), C32(H32A,H32B), C38(H38A,H38B), C25(H25A,H25B), C26(H26A,H26B),
  C19(H19A,H19B), C20(H20A,H20B), C34(H34A,H34B), C27(H27A,H27B), C28(H28A,
 H28B), C33(H33A,H33B)
5.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C40(H40A,H40B,H40C), C46(H46A,H46B,
 H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.36807(3) -0.00275(3) 0.67292(2) 0.03450(10) Uani 1 1 d . . . . .
Ni3 Ni 0.39508(3) -0.00772(3) 0.56093(2) 0.03667(11) Uani 1 1 d . . . . .
Ni2 Ni 0.32465(3) 0.26493(3) 0.54939(2) 0.03826(11) Uani 1 1 d . . . . .
S6 S 0.30708(5) 0.04788(5) 0.66274(2) 0.03971(13) Uani 1 1 d . . . . .
S7 S 0.43855(5) -0.05697(5) 0.66399(2) 0.04207(14) Uani 1 1 d . . . . .
S4 S 0.30323(5) 0.05639(5) 0.68203(2) 0.04154(14) Uani 1 1 d . . . . .
S27 S 0.27990(4) -0.07227(5) 0.55108(2) 0.04195(14) Uani 1 1 d . . . . .
S26 S 0.51653(4) 0.05654(5) 0.55164(2) 0.04474(15) Uani 1 1 d . . . . .
S14 S 0.26303(5) 0.31696(5) 0.55942(2) 0.04215(14) Uani 1 1 d . . . . .
S5 S 0.43270(5) -0.05154(5) 0.68292(2) 0.04321(14) Uani 1 1 d . . . . .
S25 S 0.27497(4) -0.07469(5) 0.57050(2) 0.04319(14) Uani 1 1 d . . . . .
S15 S 0.38667(5) 0.20333(5) 0.55848(2) 0.04486(15) Uani 1 1 d . . . . .
S24 S 0.51395(5) 0.05583(5) 0.57048(2) 0.04700(15) Uani 1 1 d . . . . .
S16 S 0.25893(5) 0.32184(5) 0.54015(2) 0.04688(15) Uani 1 1 d . . . . .
S8 S 0.31751(5) 0.03425(5) 0.64335(2) 0.04697(15) Uani 1 1 d . . . . .
S17 S 0.38587(6) 0.21124(5) 0.53948(2) 0.05021(16) Uani 1 1 d . . . . .
S12 S 0.27341(5) 0.30665(5) 0.57885(2) 0.04867(15) Uani 1 1 d . . . . .
S9 S 0.44025(5) -0.06053(6) 0.64458(2) 0.04970(16) Uani 1 1 d . . . . .
S13 S 0.38514(6) 0.20035(5) 0.57795(2) 0.05199(17) Uani 1 1 d . . . . .
S29 S 0.29633(5) -0.05982(6) 0.53161(2) 0.05140(16) Uani 1 1 d . . . . .
S28 S 0.51442(5) 0.05728(6) 0.53224(2) 0.05310(17) Uani 1 1 d . . . . .
S2 S 0.30306(7) 0.05612(6) 0.70153(2) 0.05887(19) Uani 1 1 d . . . . .
S23 S 0.28760(6) -0.07260(6) 0.59002(2) 0.05580(18) Uani 1 1 d . . . . .
S22 S 0.50529(6) 0.04578(7) 0.58984(2) 0.0615(2) Uani 1 1 d . . . . .
S3 S 0.42452(7) -0.03972(7) 0.70230(2) 0.0616(2) Uani 1 1 d . . . . .
S18 S 0.27149(8) 0.33284(8) 0.52072(2) 0.0709(2) Uani 1 1 d . . . . .
S11 S 0.32658(7) 0.24154(7) 0.59506(2) 0.0718(2) Uani 1 1 d . . . . .
S19 S 0.38624(8) 0.22959(8) 0.52012(2) 0.0752(3) Uani 1 1 d . . . . .
S10 S 0.39166(8) -0.01475(9) 0.62735(2) 0.0776(3) Uani 1 1 d . . . . .
S30 S 0.41324(9) -0.00188(9) 0.51528(2) 0.0843(3) Uani 1 1 d . . . . .
S21 S 0.40010(10) -0.01592(10) 0.60661(2) 0.0909(3) Uani 1 1 d . . . . .
S1 S 0.35659(13) 0.00866(11) 0.71860(2) 0.1063(4) Uani 1 1 d . . . . .
S20 S 0.33864(15) 0.29815(15) 0.50384(2) 0.1351(6) Uani 1 1 d . . . . .
N18 N 0.000000 0.000000 0.55873(3) 0.0557(10) Uani 1 3 d S T P . .
H18 H 0.000006 0.000001 0.565082 0.067 Uiso 0.5 3 calc RS T P A 2
N12 N 0.666667 0.333333 0.65662(3) 0.0559(11) Uani 1 3 d S T P . .
H12 H 0.666671 0.333337 0.662971 0.067 Uiso 1 3 calc RS T P . .
N17 N 0.000000 0.000000 0.54252(3) 0.0610(11) Uani 1 3 d S T P . .
H17 H 0.000012 0.000000 0.536161 0.073 Uiso 0.5 3 calc RS T P B 1
N14 N 0.666667 0.333333 0.69049(4) 0.0628(12) Uani 1 3 d S T P . .
H14 H 0.666665 0.333346 0.696849 0.075 Uiso 1 3 calc RS T P . .
N4 N 0.333333 0.666667 0.54863(4) 0.0613(12) Uani 1 3 d S T P . .
H4 H 0.333332 0.666674 0.554989 0.074 Uiso 1 3 calc RS T P . .
N5 N 0.333333 0.666667 0.56688(3) 0.0616(12) Uani 1 3 d S T P . .
N6 N 0.333333 0.666667 0.58318(4) 0.0649(12) Uani 1 3 d S T P . .
H6 H 0.333333 0.666681 0.589539 0.078 Uiso 1 3 calc RS T P . .
N11 N 0.666667 0.333333 0.64032(4) 0.0692(13) Uani 1 3 d S T P . .
N13 N 0.666667 0.333333 0.67426(4) 0.0595(12) Uani 1 3 d S T P . .
C4 C 0.40374(17) -0.03216(18) 0.65428(2) 0.0390(5) Uani 1 1 d . . . . .
C5 C 0.34583(17) 0.01286(17) 0.65369(2) 0.0369(5) Uani 1 1 d . . . . .
N19 N 0.000000 0.000000 0.57609(4) 0.0632(12) Uani 1 3 d S T P . .
H19 H 0.000012 0.000000 0.569731 0.076 Uiso 0.5 3 calc RS T P C 1
C15 C 0.3442(2) -0.04000(19) 0.57991(2) 0.0425(5) Uani 1 1 d . . . . .
C3 C 0.33787(19) 0.02868(19) 0.69172(2) 0.0408(5) Uani 1 1 d . . . . .
C8 C 0.35250(19) 0.23101(18) 0.56813(2) 0.0414(5) Uani 1 1 d . . . . .
C16 C 0.45265(19) 0.02326(18) 0.54212(2) 0.0410(5) Uani 1 1 d . . . . .
C9 C 0.29900(18) 0.28066(18) 0.56855(2) 0.0401(5) Uani 1 1 d . . . . .
C14 C 0.4462(2) 0.0160(2) 0.57986(2) 0.0440(5) Uani 1 1 d . . . . .
C2 C 0.39433(19) -0.01676(19) 0.69207(2) 0.0418(5) Uani 1 1 d . . . . .
C17 C 0.35016(19) -0.03240(18) 0.54183(2) 0.0402(5) Uani 1 1 d . . . . .
N3 N 0.333333 0.666667 0.53238(4) 0.0716(14) Uani 1 3 d S T P . .
N7 N 0.333333 0.666667 0.60166(3) 0.0707(13) Uani 1 3 d S T P . .
C42 C 0.333333 0.666667 0.65277(3) 0.0578(12) Uani 1 3 d S T P . .
H42A H 0.270007 0.658932 0.654842 0.087 Uiso 0.3333 1 calc GR . . D -1
H42B H 0.388925 0.729993 0.654842 0.087 Uiso 0.3333 1 calc GR . . D -1
H42C H 0.341068 0.611075 0.654842 0.087 Uiso 0.3333 1 calc GR . . D -1
C10 C 0.3509(2) 0.2475(2) 0.53031(2) 0.0502(6) Uani 1 1 d . . . . .
C11 C 0.2962(2) 0.2954(2) 0.53057(2) 0.0497(6) Uani 1 1 d . . . . .
N8 N 0.333333 0.666667 0.61786(3) 0.0720(13) Uani 1 3 d S T P . .
H8 H 0.333335 0.666666 0.624215 0.086 Uiso 1 3 calc RS T P . .
C41 C 0.333333 0.666667 0.64349(4) 0.0594(13) Uani 1 3 d S T P . .
C7 C 0.3286(2) 0.2490(2) 0.58454(2) 0.0498(6) Uani 1 1 d . . . . .
N20 N 0.000000 0.000000 0.59246(4) 0.0761(14) Uani 1 3 d S T P . .
H20 H 0.000010 -0.000001 0.598810 0.091 Uiso 0.5 3 calc RS T P E 2
N22 N 0.333333 0.666667 0.63618(3) 0.0846(16) Uani 1 3 d S T P . .
C30 C 0.5848(2) 0.2330(2) 0.65339(2) 0.0630(8) Uani 1 1 d . . . . .
H30A H 0.518820 0.220174 0.655444 0.076 Uiso 1 1 calc R . . . .
H30B H 0.595800 0.178820 0.655500 0.076 Uiso 1 1 calc R . . . .
N23 N 0.666667 0.333333 0.58493(4) 0.104(2) Uani 1 3 d S T P . .
C6 C 0.3825(2) -0.0144(2) 0.63785(2) 0.0508(6) Uani 1 1 d . . . . .
C36 C 0.0944(2) 0.0070(2) 0.55551(2) 0.0657(9) Uani 1 1 d . . . . .
H36A H 0.100714 -0.049339 0.557789 0.079 Uiso 1 1 calc R . . . .
H36B H 0.152533 0.070147 0.557521 0.079 Uiso 1 1 calc R . . . .
N21 N 0.333333 0.666667 0.47576(5) 0.112(2) Uani 1 3 d S T P . .
C29 C 0.5874(3) 0.2355(2) 0.64362(3) 0.0729(10) Uani 1 1 d . . . . .
H29A H 0.599374 0.181973 0.641497 0.087 Uiso 1 1 calc R . . . .
H29B H 0.521703 0.222045 0.641439 0.087 Uiso 1 1 calc R . . . .
C18 C 0.4085(2) -0.0011(2) 0.52583(2) 0.0548(7) Uani 1 1 d . . . . .
C23 C 0.3444(2) 0.5818(2) 0.57025(2) 0.0675(9) Uani 1 1 d . . . . .
H23A H 0.409708 0.590516 0.568445 0.081 Uiso 1 1 calc R . . . .
H23B H 0.291053 0.517998 0.567851 0.081 Uiso 1 1 calc R . . . .
C13 C 0.3982(3) -0.0133(3) 0.59602(2) 0.0620(8) Uani 1 1 d . . . . .
C39 C 0.333333 0.666667 0.46851(6) 0.0828(19) Uani 1 3 d S T P . .
C35 C 0.0943(2) 0.0041(3) 0.54568(3) 0.0691(9) Uani 1 1 d . . . . .
H35A H 0.153728 0.064500 0.543443 0.083 Uiso 1 1 calc R . . . .
H35B H 0.096806 -0.055476 0.543705 0.083 Uiso 1 1 calc R . . . .
C22 C 0.3440(3) 0.5801(2) 0.54545(3) 0.0704(9) Uani 1 1 d . . . . .
H22A H 0.288611 0.516189 0.547645 0.085 Uiso 1 1 calc R . . . .
H22B H 0.408011 0.587010 0.547453 0.085 Uiso 1 1 calc R . . . .
C24 C 0.3378(3) 0.5775(2) 0.57999(2) 0.0689(9) Uani 1 1 d . . . . .
H24A H 0.277248 0.515244 0.581806 0.083 Uiso 1 1 calc R . . . .
H24B H 0.397036 0.577394 0.582394 0.083 Uiso 1 1 calc R . . . .
C31 C 0.6516(2) 0.4159(2) 0.67751(2) 0.0645(8) Uani 1 1 d . . . . .
H31A H 0.586441 0.405717 0.675502 0.077 Uiso 1 1 calc R . . . .
H31B H 0.704871 0.480674 0.675255 0.077 Uiso 1 1 calc R . . . .
C21 C 0.3416(3) 0.5808(2) 0.53560(3) 0.0761(10) Uani 1 1 d . . . . .
H21A H 0.403412 0.584826 0.533349 0.091 Uiso 1 1 calc R . . . .
H21B H 0.283941 0.517591 0.533548 0.091 Uiso 1 1 calc R . . . .
C1 C 0.3607(3) 0.0080(3) 0.70801(2) 0.0669(8) Uani 1 1 d . . . . .
C37 C 0.0925(2) 0.0004(3) 0.57945(3) 0.0723(10) Uani 1 1 d . . . . .
H37A H 0.153133 0.064331 0.577981 0.087 Uiso 1 1 calc R . . . .
H37B H 0.098268 -0.054833 0.576836 0.087 Uiso 1 1 calc R . . . .
C44 C 0.666667 0.333333 0.56840(4) 0.0717(16) Uani 1 3 d S T P . .
H44A H 0.598359 0.290191 0.566322 0.107 Uiso 0.3333 1 calc GR . . F -1
H44B H 0.709809 0.308168 0.566322 0.107 Uiso 0.3333 1 calc GR . . F -1
H44C H 0.691832 0.401641 0.566322 0.107 Uiso 0.3333 1 calc GR . . F -1
C32 C 0.6542(3) 0.4187(2) 0.68726(3) 0.0701(9) Uani 1 1 d . . . . .
H32A H 0.710519 0.483250 0.689241 0.084 Uiso 1 1 calc R . . . .
H32B H 0.591236 0.412294 0.689482 0.084 Uiso 1 1 calc R . . . .
C38 C 0.0834(3) -0.0127(3) 0.58917(3) 0.0790(10) Uani 1 1 d . . . . .
H38A H 0.071265 -0.080101 0.590683 0.095 Uiso 1 1 calc R . . . .
H38B H 0.146911 0.037308 0.591866 0.095 Uiso 1 1 calc R . . . .
C43 C 0.666667 0.333333 0.57763(5) 0.0783(18) Uani 1 3 d S T P . .
C40 C 0.333333 0.666667 0.45916(5) 0.0756(17) Uani 1 3 d S T P . .
H40A H 0.269225 0.612301 0.457083 0.113 Uiso 0.3333 1 calc GR . . G -1
H40B H 0.387699 0.656924 0.457083 0.113 Uiso 0.3333 1 calc GR . . G -1
H40C H 0.343076 0.730775 0.457083 0.113 Uiso 0.3333 1 calc GR . . G -1
N9 N 0.666667 0.333333 0.60397(4) 0.103(2) Uani 1 3 d S T P . .
H9 H 0.666676 0.333336 0.597617 0.124 Uiso 1 3 calc RS T P . .
N1 N 0.333333 0.666667 0.49487(5) 0.124(3) Uani 1 3 d S T P . .
H1 H 0.333333 0.666675 0.488513 0.149 Uiso 1 3 calc RS T P . .
C25 C 0.2536(3) 0.6851(3) 0.60492(2) 0.0784(10) Uani 1 1 d . . . . .
H25A H 0.187660 0.631761 0.602866 0.094 Uiso 1 1 calc R . . . .
H25B H 0.264422 0.749818 0.602700 0.094 Uiso 1 1 calc R . . . .
C26 C 0.2537(3) 0.6872(4) 0.61480(2) 0.0810(11) Uani 1 1 d . . . . .
H26A H 0.267239 0.753542 0.616836 0.097 Uiso 1 1 calc R . . . .
H26B H 0.187631 0.635859 0.616999 0.097 Uiso 1 1 calc R . . . .
C12 C 0.3327(4) 0.2868(3) 0.51437(2) 0.0833(11) Uani 1 1 d . . . . .
C45 C 0.5138(4) 0.3183(4) 0.71212(4) 0.1004(14) Uani 1 1 d . . . . .
N24 N 0.5334(4) 0.3156(5) 0.70531(4) 0.142(2) Uani 1 1 d . . . . .
N2 N 0.333333 0.666667 0.51055(7) 0.164(4) Uani 1 3 d S T P . .
C19 C 0.3378(6) 0.5778(5) 0.49819(5) 0.169(3) Uani 1 1 d . . . . .
H19A H 0.284929 0.515671 0.495526 0.203 Uiso 1 1 calc R . . . .
H19B H 0.403552 0.584439 0.496861 0.203 Uiso 1 1 calc R . . . .
C20 C 0.3227(7) 0.5740(6) 0.50763(5) 0.176(4) Uani 1 1 d . . . . .
H20A H 0.255184 0.518460 0.509067 0.211 Uiso 1 1 calc R . . . .
H20B H 0.372569 0.561533 0.510485 0.211 Uiso 1 1 calc R . . . .
C46 C 0.4941(7) 0.3239(7) 0.72084(4) 0.186(4) Uani 1 1 d . . . . .
H46A H 0.423015 0.278360 0.721990 0.279 Uiso 1 1 calc GR . . . .
H46B H 0.511153 0.392488 0.722236 0.279 Uiso 1 1 calc GR . . . .
H46C H 0.534478 0.304729 0.724313 0.279 Uiso 1 1 calc GR . . . .
N10 N 0.666667 0.333333 0.61961(10) 0.293(14) Uani 1 3 d S T P . .
C34 C -0.0979(6) -0.1093(6) 0.52251(6) 0.188(4) Uani 1 1 d . U . . .
H34A H -0.157402 -0.118535 0.525664 0.225 Uiso 1 1 calc R . . . .
H34B H -0.085098 -0.163596 0.524237 0.225 Uiso 1 1 calc R . . . .
C27 C 0.5665(5) 0.3020(8) 0.60728(6) 0.195(4) Uani 1 1 d . . . . .
H27A H 0.517727 0.234357 0.605193 0.234 Uiso 1 1 calc R . . . .
H27B H 0.544318 0.349220 0.605451 0.234 Uiso 1 1 calc R . . . .
C28 C 0.5744(8) 0.3020(12) 0.61670(6) 0.269(7) Uani 1 1 d . . . . .
H28A H 0.550189 0.345291 0.619091 0.323 Uiso 1 1 calc R . . . .
H28B H 0.529765 0.233179 0.618793 0.323 Uiso 1 1 calc R . . . .
N16 N 0.000000 0.000000 0.52524(10) 0.199(5) Uani 1 3 d S T P . .
H16 H -0.000003 -0.000004 0.531592 0.239 Uiso 0.5 3 calc RS T P H 2
N15 N 0.000000 0.000000 0.50893(12) 0.267(9) Uani 1 3 d DS T P . .
H15 H 0.000001 0.000001 0.502571 0.321 Uiso 0.1667 1 calc RS T P I -1
C33 C -0.1231(9) -0.1194(8) 0.51187(6) 0.249(6) Uani 1 1 d D U . . .
H33A H -0.183160 -0.114608 0.510487 0.299 Uiso 1 1 calc R . . . .
H33B H -0.128581 -0.180597 0.509336 0.299 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 S6 2.1691(7) . ?
Ni1 S7 2.1625(7) . ?
Ni1 S4 2.1705(7) . ?
Ni1 S5 2.1673(7) . ?
Ni3 S27 2.1659(7) . ?
Ni3 S26 2.1644(7) . ?
Ni3 S25 2.1823(7) . ?
Ni3 S24 2.1665(7) . ?
Ni2 S14 2.1703(7) . ?
Ni2 S15 2.1638(7) . ?
Ni2 S16 2.1704(8) . ?
Ni2 S17 2.1687(8) . ?
S6 C5 1.715(2) . ?
S7 C4 1.707(2) . ?
S4 C3 1.721(3) . ?
S27 C17 1.717(3) . ?
S26 C16 1.708(3) . ?
S14 C9 1.713(3) . ?
S5 C2 1.723(3) . ?
S25 C15 1.728(3) . ?
S15 C8 1.712(3) . ?
S24 C14 1.716(3) . ?
S16 C11 1.717(3) . ?
S8 C5 1.742(2) . ?
S8 C6 1.735(3) . ?
S17 C10 1.712(3) . ?
S12 C9 1.745(2) . ?
S12 C7 1.737(3) . ?
S9 C4 1.740(2) . ?
S9 C6 1.732(3) . ?
S13 C8 1.744(2) . ?
S13 C7 1.731(3) . ?
S29 C17 1.744(2) . ?
S29 C18 1.737(3) . ?
S28 C16 1.743(3) . ?
S28 C18 1.723(3) . ?
S2 C3 1.737(2) . ?
S2 C1 1.728(4) . ?
S23 C15 1.746(3) . ?
S23 C13 1.738(4) . ?
S22 C14 1.740(3) . ?
S22 C13 1.716(4) . ?
S3 C2 1.742(3) . ?
S3 C1 1.727(4) . ?
S18 C11 1.743(3) . ?
S18 C12 1.734(4) . ?
S11 C7 1.642(3) . ?
S19 C10 1.742(3) . ?
S19 C12 1.718(4) . ?
S10 C6 1.642(3) . ?
S30 C18 1.645(3) . ?
S21 C13 1.650(3) . ?
S1 C1 1.652(3) . ?
S20 C12 1.647(4) . ?
N18 C36 1.480(3) . ?
N18 C36 1.479(4) 3 ?
N18 C36 1.479(3) 2 ?
N12 C30 1.501(3) 2_655 ?
N12 C30 1.501(3) . ?
N12 C30 1.501(3) 3_665 ?
N17 C35 1.495(4) 3 ?
N17 C35 1.495(4) 2 ?
N17 C35 1.495(4) . ?
N14 C32 1.497(4) . ?
N14 C32 1.497(4) 3_665 ?
N14 C32 1.497(4) 2_655 ?
N4 C22 1.497(4) 3_565 ?
N4 C22 1.497(4) . ?
N4 C22 1.497(4) 2_665 ?
N5 C23 1.485(4) 3_565 ?
N5 C23 1.485(4) 2_665 ?
N5 C23 1.485(4) . ?
N6 C24 1.485(4) 2_665 ?
N6 C24 1.485(4) . ?
N6 C24 1.485(4) 3_565 ?
N11 C29 1.468(4) 2_655 ?
N11 C29 1.468(4) . ?
N11 C29 1.468(4) 3_665 ?
N13 C31 1.481(3) 3_665 ?
N13 C31 1.481(4) 2_655 ?
N13 C31 1.481(3) . ?
C4 C5 1.369(3) . ?
N19 C37 1.505(4) 2 ?
N19 C37 1.505(4) 3 ?
N19 C37 1.505(4) . ?
C15 C14 1.352(4) . ?
C3 C2 1.353(4) . ?
C8 C9 1.367(4) . ?
C16 C17 1.359(4) . ?
N3 C21 1.469(4) . ?
N3 C21 1.469(4) 3_565 ?
N3 C21 1.469(4) 2_665 ?
N7 C25 1.472(4) . ?
N7 C25 1.472(5) 3_565 ?
N7 C25 1.472(4) 2_665 ?
C42 C41 1.445(8) . ?
C10 C11 1.360(4) . ?
N8 C26 1.481(4) . ?
N8 C26 1.481(5) 3_565 ?
N8 C26 1.481(4) 2_665 ?
C41 N22 1.139(7) . ?
N20 C38 1.474(4) 3 ?
N20 C38 1.474(4) . ?
N20 C38 1.473(4) 2 ?
C30 C29 1.523(5) . ?
N23 C43 1.137(9) . ?
C36 C35 1.532(5) . ?
N21 C39 1.130(10) . ?
C23 C24 1.520(5) . ?
C39 C40 1.456(11) . ?
C22 C21 1.536(6) . ?
C31 C32 1.519(5) . ?
C37 C38 1.525(5) . ?
C44 C43 1.438(10) . ?
N9 C27 1.452(8) 2_655 ?
N9 C27 1.452(8) . ?
N9 C27 1.452(8) 3_665 ?
N1 C19 1.487(8) 3_565 ?
N1 C19 1.487(8) 2_665 ?
N1 C19 1.487(8) . ?
C25 C26 1.539(5) . ?
C45 N24 1.109(6) . ?
C45 C46 1.403(7) . ?
N2 C20 1.418(8) 3_565 ?
N2 C20 1.418(9) 2_665 ?
N2 C20 1.418(8) . ?
C19 C20 1.484(10) . ?
N10 C28 1.322(12) 2_655 ?
N10 C28 1.322(12) 3_665 ?
N10 C28 1.322(12) . ?
C34 N16 1.646(9) . ?
C34 C33 1.692(12) . ?
C27 C28 1.472(11) . ?
N15 C33 1.910(11) . ?
N15 C33 1.910(11) 3 ?
N15 C33 1.910(11) 2 ?

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
S6 Ni1 S4 87.85(3) . . ?
S7 Ni1 S6 92.95(3) . . ?
S7 Ni1 S4 177.74(4) . . ?
S7 Ni1 S5 86.04(3) . . ?
S5 Ni1 S6 178.54(3) . . ?
S5 Ni1 S4 93.12(3) . . ?
S27 Ni3 S25 88.23(3) . . ?
S27 Ni3 S24 177.87(3) . . ?
S26 Ni3 S27 92.86(3) . . ?
S26 Ni3 S25 178.22(3) . . ?
S26 Ni3 S24 85.37(3) . . ?
S24 Ni3 S25 93.51(3) . . ?
S14 Ni2 S16 87.60(3) . . ?
S15 Ni2 S14 93.04(3) . . ?
S15 Ni2 S16 178.17(4) . . ?
S15 Ni2 S17 86.31(3) . . ?
S17 Ni2 S14 179.23(3) . . ?
S17 Ni2 S16 93.04(3) . . ?
C5 S6 Ni1 102.27(8) . . ?
C4 S7 Ni1 102.38(9) . . ?
C3 S4 Ni1 102.14(9) . . ?
C17 S27 Ni3 102.21(9) . . ?
C16 S26 Ni3 102.30(9) . . ?
C9 S14 Ni2 102.15(9) . . ?
C2 S5 Ni1 101.82(9) . . ?
C15 S25 Ni3 101.11(9) . . ?
C8 S15 Ni2 102.28(9) . . ?
C14 S24 Ni3 101.75(10) . . ?
C11 S16 Ni2 102.02(10) . . ?
C6 S8 C5 97.31(13) . . ?
C10 S17 Ni2 102.01(10) . . ?
C7 S12 C9 97.63(13) . . ?
C6 S9 C4 97.60(13) . . ?
C7 S13 C8 97.69(13) . . ?
C18 S29 C17 97.11(14) . . ?
C18 S28 C16 97.38(14) . . ?
C1 S2 C3 97.35(14) . . ?
C13 S23 C15 97.05(15) . . ?
C13 S22 C14 97.49(15) . . ?
C1 S3 C2 97.10(14) . . ?
C12 S18 C11 96.88(17) . . ?
C12 S19 C10 97.52(16) . . ?
C36 N18 C36 109.2(2) 3 2 ?
C36 N18 C36 109.2(2) 2 . ?
C36 N18 C36 109.2(2) 3 . ?
C30 N12 C30 109.4(2) 2_655 . ?
C30 N12 C30 109.4(2) 2_655 3_665 ?
C30 N12 C30 109.4(2) . 3_665 ?
C35 N17 C35 109.7(3) 3 2 ?
C35 N17 C35 109.7(3) 3 . ?
C35 N17 C35 109.7(3) 2 . ?
C32 N14 C32 109.3(3) 3_665 2_655 ?
C32 N14 C32 109.3(3) 3_665 . ?
C32 N14 C32 109.3(3) 2_655 . ?
C22 N4 C22 109.6(3) 3_565 2_665 ?
C22 N4 C22 109.6(3) . 2_665 ?
C22 N4 C22 109.6(3) 3_565 . ?
C23 N5 C23 108.2(3) 3_565 2_665 ?
C23 N5 C23 108.2(3) 3_565 . ?
C23 N5 C23 108.2(3) 2_665 . ?
C24 N6 C24 109.4(3) . 2_665 ?
C24 N6 C24 109.4(3) 3_565 2_665 ?
C24 N6 C24 109.4(3) . 3_565 ?
C29 N11 C29 108.4(3) 2_655 . ?
C29 N11 C29 108.4(3) 2_655 3_665 ?
C29 N11 C29 108.4(3) . 3_665 ?
C31 N13 C31 108.9(3) 2_655 . ?
C31 N13 C31 108.9(3) 3_665 . ?
C31 N13 C31 108.9(3) 3_665 2_655 ?
S7 C4 S9 122.67(15) . . ?
C5 C4 S7 121.54(18) . . ?
C5 C4 S9 115.79(18) . . ?
S6 C5 S8 123.02(14) . . ?
C4 C5 S6 120.82(18) . . ?
C4 C5 S8 116.14(18) . . ?
C37 N19 C37 108.6(3) 3 . ?
C37 N19 C37 108.6(3) 2 . ?
C37 N19 C37 108.6(3) 2 3 ?
S25 C15 S23 122.49(16) . . ?
C14 C15 S25 121.7(2) . . ?
C14 C15 S23 115.8(2) . . ?
S4 C3 S2 122.89(15) . . ?
C2 C3 S4 121.07(19) . . ?
C2 C3 S2 116.04(19) . . ?
S15 C8 S13 122.68(15) . . ?
C9 C8 S15 121.34(19) . . ?
C9 C8 S13 115.97(19) . . ?
S26 C16 S28 122.29(15) . . ?
C17 C16 S26 121.55(19) . . ?
C17 C16 S28 116.16(19) . . ?
S14 C9 S12 123.02(15) . . ?
C8 C9 S14 121.19(19) . . ?
C8 C9 S12 115.78(19) . . ?
S24 C14 S22 121.72(16) . . ?
C15 C14 S24 121.9(2) . . ?
C15 C14 S22 116.3(2) . . ?
S5 C2 S3 121.93(15) . . ?
C3 C2 S5 121.8(2) . . ?
C3 C2 S3 116.2(2) . . ?
S27 C17 S29 123.00(15) . . ?
C16 C17 S27 121.04(19) . . ?
C16 C17 S29 115.96(19) . . ?
C21 N3 C21 109.0(3) 2_665 . ?
C21 N3 C21 109.0(3) 3_565 . ?
C21 N3 C21 109.0(3) 3_565 2_665 ?
C25 N7 C25 108.8(2) . 3_565 ?
C25 N7 C25 108.8(2) 3_565 2_665 ?
C25 N7 C25 108.8(2) . 2_665 ?
S17 C10 S19 122.53(17) . . ?
C11 C10 S17 121.7(2) . . ?
C11 C10 S19 115.8(2) . . ?
S16 C11 S18 122.47(17) . . ?
C10 C11 S16 121.2(2) . . ?
C10 C11 S18 116.3(2) . . ?
C26 N8 C26 110.1(2) . 2_665 ?
C26 N8 C26 110.1(2) . 3_565 ?
C26 N8 C26 110.1(2) 3_565 2_665 ?
N22 C41 C42 180.0 . . ?
S13 C7 S12 112.87(16) . . ?
S11 C7 S12 123.17(19) . . ?
S11 C7 S13 123.96(18) . . ?
C38 N20 C38 108.6(3) 2 . ?
C38 N20 C38 108.6(3) 3 . ?
C38 N20 C38 108.6(3) 2 3 ?
N12 C30 C29 108.1(3) . . ?
S9 C6 S8 113.15(15) . . ?
S10 C6 S8 124.14(18) . . ?
S10 C6 S9 122.69(18) . . ?
N18 C36 C35 110.5(3) . . ?
N11 C29 C30 111.9(3) . . ?
S28 C18 S29 113.34(16) . . ?
S30 C18 S29 123.33(19) . . ?
S30 C18 S28 123.32(19) . . ?
N5 C23 C24 110.9(3) . . ?
S22 C13 S23 113.30(17) . . ?
S21 C13 S23 123.3(2) . . ?
S21 C13 S22 123.3(2) . . ?
N21 C39 C40 180.0 . . ?
N17 C35 C36 108.5(3) . . ?
N4 C22 C21 108.1(3) . . ?
N6 C24 C23 109.1(3) . . ?
N13 C31 C32 110.7(3) . . ?
N3 C21 C22 111.2(4) . . ?
S3 C1 S2 113.26(17) . . ?
S1 C1 S2 123.5(2) . . ?
S1 C1 S3 123.3(2) . . ?
N19 C37 C38 108.7(3) . . ?
N14 C32 C31 108.9(3) . . ?
N20 C38 C37 110.8(4) . . ?
N23 C43 C44 180.0 . . ?
C27 N9 C27 108.1(5) 2_655 . ?
C27 N9 C27 108.1(4) . 3_665 ?
C27 N9 C27 108.1(4) 2_655 3_665 ?
C19 N1 C19 108.5(4) 3_565 2_665 ?
C19 N1 C19 108.5(4) 3_565 . ?
C19 N1 C19 108.5(4) 2_665 . ?
N7 C25 C26 110.9(3) . . ?
N8 C26 C25 108.1(3) . . ?
S19 C12 S18 113.6(2) . . ?
S20 C12 S18 122.5(3) . . ?
S20 C12 S19 123.9(2) . . ?
N24 C45 C46 177.2(7) . . ?
C20 N2 C20 110.2(5) 3_565 2_665 ?
C20 N2 C20 110.2(5) 3_565 . ?
C20 N2 C20 110.2(5) 2_665 . ?
C20 C19 N1 107.7(6) . . ?
N2 C20 C19 109.9(7) . . ?
C28 N10 C28 108.9(9) 2_655 3_665 ?
C28 N10 C28 108.9(9) 2_655 . ?
C28 N10 C28 108.9(9) 3_665 . ?
N16 C34 C33 113.3(8) . . ?
N9 C27 C28 106.3(7) . . ?
N10 C28 C27 114.6(11) . . ?
C34 N16 C34 113.6(5) 2 3 ?
C34 N16 C34 113.6(5) 2 . ?
C34 N16 C34 113.6(5) 3 . ?
C33 N15 C33 114.4(6) . 3 ?
C33 N15 C33 114.4(5) . 2 ?
C33 N15 C33 114.4(6) 3 2 ?
C34 C33 N15 94.4(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.975
_oxdiff_exptl_absorpt_empirical_full_min 0.759
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_preparation       'Magnetic properties'
