# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_s_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2307689'
loop_
_audit_author_name
_audit_author_address
'Chuanhao Yao'
;Fujian Normal University
China
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Ni10(pMPT)20
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C140 H140 Ni10 S20'
_chemical_formula_weight         3050.81

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   23.4881(12)
_cell_length_b                   30.1131(18)
_cell_length_c                   48.101(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     34022(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.31

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             12640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.365
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80031
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         1.930
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9805
_reflns_number_gt                5875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.1250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9805
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1648
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni3 Ni 0.125000 0.45360(2) 0.625000 0.04224(16) Uani 1 2 d S T P . .
Ni2 Ni 0.25197(2) 0.48437(2) 0.62584(2) 0.04470(14) Uani 1 1 d . . . . .
Ni1 Ni 0.30213(2) 0.57187(2) 0.62532(2) 0.04489(14) Uani 1 1 d . . . . .
S1 S 0.28530(4) 0.62521(3) 0.65509(2) 0.0468(2) Uani 1 1 d . . . . .
S3 S 0.19364(4) 0.45503(3) 0.65680(2) 0.0459(2) Uani 1 1 d . . . . .
S2 S 0.31420(4) 0.51591(3) 0.65369(2) 0.0480(2) Uani 1 1 d . . . . .
S5 S 0.19711(4) 0.44927(3) 0.59633(2) 0.0474(2) Uani 1 1 d . . . . .
S4 S 0.30337(4) 0.51881(3) 0.59378(2) 0.0484(2) Uani 1 1 d . . . . .
C8 C 0.23801(16) 0.54495(13) 0.69437(7) 0.0525(9) Uani 1 1 d . . . . .
H8 H 0.210329 0.547106 0.680608 0.063 Uiso 1 1 calc R U . . .
C9 C 0.29154(15) 0.52911(13) 0.68783(8) 0.0513(9) Uani 1 1 d . . . . .
C15 C 0.21575(14) 0.39901(13) 0.65910(7) 0.0485(8) Uani 1 1 d . . . . .
C10 C 0.22546(18) 0.55760(14) 0.72130(8) 0.0571(9) Uani 1 1 d . . . . .
H10 H 0.189201 0.568152 0.725379 0.068 Uiso 1 1 calc R U . . .
C29 C 0.18915(14) 0.48372(14) 0.56643(8) 0.0532(9) Uani 1 1 d . . . . .
C22 C 0.37186(15) 0.49302(14) 0.59362(8) 0.0534(9) Uani 1 1 d . . . . .
C11 C 0.33170(17) 0.52537(14) 0.70895(8) 0.0601(10) Uani 1 1 d . . . . .
H11 H 0.367719 0.514226 0.704971 0.072 Uiso 1 1 calc R U . . .
C30 C 0.17212(17) 0.52715(15) 0.56830(9) 0.0617(10) Uani 1 1 d . . . . .
H30 H 0.160312 0.538550 0.585319 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2655(2) 0.55496(15) 0.74236(8) 0.0623(10) Uani 1 1 d . . . . .
C1 C 0.34062(16) 0.62761(13) 0.68037(8) 0.0552(9) Uani 1 1 d . . . . .
C13 C 0.3185(2) 0.53813(15) 0.73591(8) 0.0675(12) Uani 1 1 d . . . . .
H13 H 0.345726 0.535287 0.749826 0.081 Uiso 1 1 calc R U . . .
C23 C 0.37752(19) 0.44844(16) 0.59591(12) 0.0827(15) Uani 1 1 d . . . . .
H23 H 0.345883 0.430854 0.599646 0.099 Uiso 1 1 calc R U . . .
C2 C 0.3287(2) 0.64674(17) 0.70569(9) 0.0750(13) Uani 1 1 d . . . . .
H2 H 0.292524 0.657750 0.709404 0.090 Uiso 1 1 calc R U . . .
C31 C 0.2050(2) 0.46698(17) 0.54109(9) 0.0708(12) Uani 1 1 d . . . . .
H31 H 0.216456 0.437530 0.539472 0.085 Uiso 1 1 calc R U . . .
C32 C 0.17239(19) 0.55412(18) 0.54503(9) 0.0740(13) Uani 1 1 d . . . . .
H32 H 0.161584 0.583718 0.546664 0.089 Uiso 1 1 calc R U . . .
C16 C 0.27225(18) 0.38715(16) 0.65915(9) 0.0685(12) Uani 1 1 d . . . . .
H16 H 0.299841 0.409021 0.656946 0.082 Uiso 1 1 calc R U . . .
C3 C 0.39433(18) 0.61122(16) 0.67491(10) 0.0710(12) Uani 1 1 d . . . . .
H3 H 0.402574 0.598315 0.657816 0.085 Uiso 1 1 calc R U . . .
C33 C 0.1884(2) 0.53776(19) 0.51946(9) 0.0764(14) Uani 1 1 d . . . . .
C14 C 0.2527(2) 0.57007(17) 0.77158(8) 0.0818(15) Uani 1 1 d . . . . .
H14A H 0.264311 0.547516 0.784492 0.123 Uiso 1 1 calc R U . . .
H14B H 0.212579 0.575302 0.773471 0.123 Uiso 1 1 calc R U . . .
H14C H 0.273110 0.597023 0.775374 0.123 Uiso 1 1 calc R U . . .
C17 C 0.28892(18) 0.34366(17) 0.66238(10) 0.0739(13) Uani 1 1 d . . . . .
H17 H 0.327569 0.336960 0.662006 0.089 Uiso 1 1 calc R U . . .
C4 C 0.4360(2) 0.61431(19) 0.69543(14) 0.0943(18) Uani 1 1 d . . . . .
H4 H 0.472264 0.603317 0.691822 0.113 Uiso 1 1 calc R U . . .
C34 C 0.2039(2) 0.4945(2) 0.51770(9) 0.0857(16) Uani 1 1 d . . . . .
H34 H 0.214035 0.482887 0.500495 0.103 Uiso 1 1 calc R U . . .
C24 C 0.4307(2) 0.42905(17) 0.59265(12) 0.0884(16) Uani 1 1 d . . . . .
H24 H 0.433840 0.398403 0.594479 0.106 Uiso 1 1 calc R U . . .
C18 C 0.17752(19) 0.36592(17) 0.66364(14) 0.099(2) Uani 1 1 d . . . . .
H18 H 0.138900 0.372603 0.664424 0.119 Uiso 1 1 calc R U . . .
C5 C 0.4250(3) 0.6330(2) 0.72056(15) 0.102(2) Uani 1 1 d . . . . .
C25 C 0.4771(2) 0.45208(18) 0.58709(12) 0.0848(15) Uani 1 1 d . . . . .
C6 C 0.3716(3) 0.6495(2) 0.72579(11) 0.102(2) Uani 1 1 d . . . . .
H6 H 0.363790 0.662557 0.742884 0.123 Uiso 1 1 calc R U . . .
C19 C 0.2514(2) 0.31056(18) 0.66604(11) 0.0818(14) Uani 1 1 d . . . . .
C35 C 0.1881(3) 0.5673(2) 0.49383(11) 0.113(2) Uani 1 1 d . . . . .
H35A H 0.151712 0.565422 0.484869 0.169 Uiso 1 1 calc R U . . .
H35B H 0.217285 0.557682 0.481201 0.169 Uiso 1 1 calc R U . . .
H35C H 0.195273 0.597487 0.499247 0.169 Uiso 1 1 calc R U . . .
C20 C 0.1950(2) 0.32272(18) 0.66709(17) 0.123(3) Uani 1 1 d . . . . .
H20 H 0.167764 0.300913 0.670240 0.148 Uiso 1 1 calc R U . . .
C26 C 0.4181(2) 0.51778(19) 0.58802(16) 0.120(3) Uani 1 1 d . . . . .
H26 H 0.415065 0.548422 0.586092 0.144 Uiso 1 1 calc R U . . .
C21 C 0.2694(3) 0.2625(2) 0.66928(14) 0.117(2) Uani 1 1 d . . . . .
H21A H 0.250106 0.244692 0.655671 0.176 Uiso 1 1 calc R U . . .
H21B H 0.259585 0.252332 0.687575 0.176 Uiso 1 1 calc R U . . .
H21C H 0.309756 0.260129 0.666643 0.176 Uiso 1 1 calc R U . . .
C27 C 0.5351(2) 0.4302(2) 0.58377(17) 0.130(3) Uani 1 1 d . . . . .
H27A H 0.555917 0.432634 0.600865 0.195 Uiso 1 1 calc R U . . .
H27B H 0.555783 0.444663 0.569156 0.195 Uiso 1 1 calc R U . . .
H27C H 0.530071 0.399379 0.579197 0.195 Uiso 1 1 calc R U . . .
C28 C 0.4705(2) 0.4967(2) 0.58518(19) 0.150(3) Uani 1 1 d . . . . .
H28 H 0.502532 0.514099 0.581807 0.180 Uiso 1 1 calc R U . . .
C7 C 0.4715(3) 0.6368(3) 0.74301(16) 0.161(4) Uani 1 1 d . . . . .
H7A H 0.490844 0.608866 0.744798 0.241 Uiso 1 1 calc R U . . .
H7B H 0.454296 0.644519 0.760466 0.241 Uiso 1 1 calc R U . . .
H7C H 0.498268 0.659373 0.737780 0.241 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni3 S5 2.1879(9) . ?
Ni3 S5 2.1880(8) 11_455 ?
Ni3 S3 2.2228(8) 11_455 ?
Ni3 S3 2.2228(8) . ?
Ni2 S5 2.1888(10) . ?
Ni2 S2 2.1987(10) . ?
Ni2 S3 2.2079(9) . ?
Ni2 S4 2.2162(10) . ?
Ni2 Ni1 2.8865(7) . ?
Ni1 S2 2.1870(10) . ?
Ni1 S1 2.1879(10) . ?
Ni1 S1 2.1987(10) 8 ?
Ni1 S4 2.2033(11) . ?
S1 C1 1.781(4) . ?
S3 C15 1.768(4) . ?
S2 C9 1.771(4) . ?
S5 C29 1.783(4) . ?
S4 C22 1.786(4) . ?
C8 C9 1.381(5) . ?
C8 C10 1.382(5) . ?
C8 H8 0.9300 . ?
C9 C11 1.391(5) . ?
C15 C16 1.374(5) . ?
C15 C18 1.359(6) . ?
C10 C12 1.384(5) . ?
C10 H10 0.9300 . ?
C29 C31 1.370(6) . ?
C29 C30 1.371(6) . ?
C22 C23 1.354(6) . ?
C22 C26 1.344(6) . ?
C11 C13 1.388(6) . ?
C11 H11 0.9300 . ?
C30 C32 1.383(6) . ?
C30 H30 0.9300 . ?
C12 C13 1.380(6) . ?
C12 C14 1.507(6) . ?
C1 C3 1.380(6) . ?
C1 C2 1.376(6) . ?
C13 H13 0.9300 . ?
C23 C24 1.389(6) . ?
C23 H23 0.9300 . ?
C2 C6 1.398(7) . ?
C2 H2 0.9300 . ?
C31 C34 1.398(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.377(6) . ?
C32 H32 0.9300 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9300 . ?
C3 C4 1.393(6) . ?
C3 H3 0.9300 . ?
C33 C34 1.354(7) . ?
C33 C35 1.520(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 C19 1.342(7) . ?
C17 H17 0.9300 . ?
C4 C5 1.358(9) . ?
C4 H4 0.9300 . ?
C34 H34 0.9300 . ?
C24 C25 1.318(7) . ?
C24 H24 0.9300 . ?
C18 C20 1.374(7) . ?
C18 H18 0.9300 . ?
C5 C6 1.373(9) . ?
C5 C7 1.540(7) . ?
C25 C28 1.357(8) . ?
C25 C27 1.522(7) . ?
C6 H6 0.9300 . ?
C19 C20 1.375(7) . ?
C19 C21 1.514(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C20 H20 0.9300 . ?
C26 C28 1.392(7) . ?
C26 H26 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S5 Ni3 S5 173.18(6) . 11_455 ?
S5 Ni3 S3 97.42(3) . 11_455 ?
S5 Ni3 S3 82.72(3) 11_455 11_455 ?
S5 Ni3 S3 82.72(3) . . ?
S5 Ni3 S3 97.41(3) 11_455 . ?
S3 Ni3 S3 177.78(6) 11_455 . ?
S5 Ni2 S2 174.30(4) . . ?
S5 Ni2 S3 83.04(4) . . ?
S2 Ni2 S3 100.04(4) . . ?
S5 Ni2 S4 95.48(4) . . ?
S2 Ni2 S4 81.93(4) . . ?
S3 Ni2 S4 174.04(4) . . ?
S5 Ni2 Ni1 132.48(3) . . ?
S2 Ni2 Ni1 48.67(3) . . ?
S3 Ni2 Ni1 128.63(3) . . ?
S4 Ni2 Ni1 49.03(3) . . ?
S2 Ni1 S1 100.40(4) . . ?
S2 Ni1 S1 175.45(4) . 8 ?
S1 Ni1 S1 82.57(4) . 8 ?
S2 Ni1 S4 82.49(4) . . ?
S1 Ni1 S4 170.18(4) . . ?
S1 Ni1 S4 94.02(4) 8 . ?
S2 Ni1 Ni2 49.01(3) . . ?
S1 Ni1 Ni2 126.21(3) . . ?
S1 Ni1 Ni2 126.44(3) 8 . ?
S4 Ni1 Ni2 49.42(3) . . ?
C1 S1 Ni1 110.17(15) . . ?
C1 S1 Ni1 107.06(13) . 8 ?
Ni1 S1 Ni1 93.68(4) . 8 ?
C15 S3 Ni2 103.99(12) . . ?
C15 S3 Ni3 103.75(12) . . ?
Ni2 S3 Ni3 89.64(3) . . ?
C9 S2 Ni1 111.51(13) . . ?
C9 S2 Ni2 117.53(12) . . ?
Ni1 S2 Ni2 82.32(3) . . ?
C29 S5 Ni2 107.69(13) . . ?
C29 S5 Ni3 113.11(13) . . ?
Ni2 S5 Ni3 91.05(4) . . ?
C22 S4 Ni1 109.28(14) . . ?
C22 S4 Ni2 106.86(13) . . ?
Ni1 S4 Ni2 81.56(3) . . ?
C9 C8 C10 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C10 C8 H8 119.9 . . ?
C8 C9 C11 118.6(4) . . ?
C8 C9 S2 124.2(3) . . ?
C11 C9 S2 117.1(3) . . ?
C16 C15 C18 116.6(4) . . ?
C16 C15 S3 122.1(3) . . ?
C18 C15 S3 121.0(3) . . ?
C8 C10 C12 121.7(4) . . ?
C8 C10 H10 119.2 . . ?
C12 C10 H10 119.2 . . ?
C31 C29 C30 119.3(4) . . ?
C31 C29 S5 118.3(4) . . ?
C30 C29 S5 122.2(3) . . ?
C23 C22 C26 119.1(4) . . ?
C23 C22 S4 121.3(3) . . ?
C26 C22 S4 119.1(4) . . ?
C13 C11 C9 120.6(4) . . ?
C13 C11 H11 119.7 . . ?
C9 C11 H11 119.7 . . ?
C32 C30 C29 120.4(4) . . ?
C32 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C13 C12 C10 118.0(4) . . ?
C13 C12 C14 120.0(4) . . ?
C10 C12 C14 122.0(4) . . ?
C3 C1 C2 120.2(4) . . ?
C3 C1 S1 121.5(3) . . ?
C2 C1 S1 118.2(3) . . ?
C12 C13 C11 120.9(4) . . ?
C12 C13 H13 119.5 . . ?
C11 C13 H13 119.5 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C6 C2 C1 119.4(5) . . ?
C6 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C29 C31 C34 119.5(5) . . ?
C29 C31 H31 120.3 . . ?
C34 C31 H31 120.3 . . ?
C33 C32 C30 120.9(5) . . ?
C33 C32 H32 119.5 . . ?
C30 C32 H32 119.5 . . ?
C15 C16 C17 121.5(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C1 C3 C4 118.9(5) . . ?
C1 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C32 C33 C34 118.2(4) . . ?
C32 C33 C35 120.9(6) . . ?
C34 C33 C35 120.9(5) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C17 C16 122.4(4) . . ?
C19 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C5 C4 C3 121.6(6) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C33 C34 C31 121.7(5) . . ?
C33 C34 H34 119.2 . . ?
C31 C34 H34 119.2 . . ?
C25 C24 C23 123.0(5) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C20 C18 C15 121.0(4) . . ?
C20 C18 H18 119.5 . . ?
C15 C18 H18 119.5 . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 C7 121.3(8) . . ?
C6 C5 C7 119.5(7) . . ?
C24 C25 C28 116.2(5) . . ?
C24 C25 C27 122.2(5) . . ?
C28 C25 C27 121.6(5) . . ?
C2 C6 C5 120.7(6) . . ?
C2 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C20 C19 C17 116.0(5) . . ?
C20 C19 C21 121.2(5) . . ?
C17 C19 C21 122.7(5) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C19 C20 C18 122.4(5) . . ?
C19 C20 H20 118.8 . . ?
C18 C20 H20 118.8 . . ?
C22 C26 C28 118.8(5) . . ?
C22 C26 H26 120.6 . . ?
C28 C26 H26 120.6 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 C26 123.0(5) . . ?
C25 C28 H28 118.5 . . ?
C26 C28 H28 118.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_refine_diff_density_max         0.674
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.065




####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2307845'
loop_
_audit_author_name
_audit_author_address
'Chuanhao Yao'
;Fujian Normal University
China
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_audit_creation_date             2021-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ni9(pMPT)18
_chemical_formula_moiety         'C126 H126 Ni9 S18'
_chemical_formula_sum            'C126 H126 Ni9 S18'
_chemical_formula_weight         2745.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   28.916(7)
_cell_length_b                   28.916(7)
_cell_length_c                   69.42(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     50265(30)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9243
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      47.41
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.542
_shelx_estimated_absorpt_T_min   0.464
_exptl_absorpt_coefficient_mu    6.969
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1633 before and 0.1004 after correction.
The Ratio of minimum to maximum transmission is 0.6786.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             17064
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       87
_diffrn_reflns_limit_l_min       -87
_diffrn_reflns_number            163359
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.450
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_temperature      173.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7529
_reflns_number_total             11546
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'Bruker BIS V6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         11546
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.097
_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)+(0.1175P)²+67.3417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2151
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C29: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C31(H31), C33(H33), C34(H34), C13(H13), C9(H9), C41(H41), C12(H12),
 C37(H37), C20(H20), C10(H10), C40(H40), C6(H6), C16(H16), C17(H17), C23(H23),
 C27(H27), C5(H5), C19(H19), C2(H2), C38(H38), C24(H24), C26(H26), C3(H3)
3.b Fitted hexagon refined as free rotating group:
 C29(C30,C31,C32,C33,C34)
3.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C42(H42A,H42B,
 H42C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C)
;
_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 0.48377(3) 0.84175(3) 0.54360(2) 0.0529(2) Uani 1 1 d . . . . .
Ni3 Ni 0.44494(3) 0.62199(3) 0.54452(2) 0.0545(2) Uani 1 1 d . . . . .
Ni2 Ni 0.49435(3) 0.74948(3) 0.54320(2) 0.0547(2) Uani 1 1 d . . . . .
S1 S 0.52287(5) 0.81520(5) 0.52251(2) 0.0562(3) Uani 1 1 d . . . . .
S4 S 0.45709(5) 0.68268(5) 0.52291(2) 0.0580(3) Uani 1 1 d . . . . .
S5 S 0.42376(5) 0.55875(5) 0.52268(2) 0.0582(3) Uani 1 1 d . . . . .
S2 S 0.52383(5) 0.81517(5) 0.56442(2) 0.0601(3) Uani 1 1 d . . . . .
S6 S 0.42295(5) 0.55596(5) 0.56476(2) 0.0585(3) Uani 1 1 d . . . . .
S3 S 0.45835(5) 0.68539(5) 0.56502(2) 0.0601(3) Uani 1 1 d . . . . .
C8 C 0.4898(2) 0.79380(19) 0.49999(7) 0.0566(12) Uani 1 1 d . . . . .
C29 C 0.46666(16) 0.53223(17) 0.52623(7) 0.0788(13) Uani 1 1 d G U . . .
C30 C 0.44596(13) 0.47730(16) 0.52681(7) 0.0973(15) Uani 1 1 d G U . . .
H30 H 0.408447 0.453847 0.526210 0.117 Uiso 1 1 calc R U . . .
C31 C 0.48014(19) 0.45668(15) 0.52828(8) 0.1082(17) Uani 1 1 d G U . . .
H31 H 0.465990 0.419134 0.528677 0.130 Uiso 1 1 calc R U . . .
C32 C 0.53502(17) 0.4910(2) 0.52916(8) 0.1022(16) Uani 1 1 d G U . . .
C33 C 0.55572(13) 0.5459(2) 0.52858(8) 0.1197(19) Uani 1 1 d G U . . .
H33 H 0.593232 0.569369 0.529183 0.144 Uiso 1 1 calc R U . . .
C34 C 0.52154(17) 0.56654(14) 0.52711(8) 0.1130(18) Uani 1 1 d G U . . .
H34 H 0.535689 0.604082 0.526716 0.136 Uiso 1 1 calc R U . . .
C13 C 0.4345(2) 0.7667(2) 0.49802(8) 0.0622(13) Uani 1 1 d . . . . .
H13 H 0.412304 0.758471 0.509042 0.075 Uiso 1 1 calc R U . . .
C1 C 0.5920(2) 0.8600(2) 0.56023(9) 0.0765(14) Uani 1 1 d . U . . .
C36 C 0.4017(2) 0.5684(2) 0.58709(7) 0.0615(13) Uani 1 1 d . . . . .
C9 C 0.5212(3) 0.8044(2) 0.48367(8) 0.0732(15) Uani 1 1 d . . . . .
H9 H 0.558939 0.822620 0.484862 0.088 Uiso 1 1 calc R U . . .
C15 C 0.5101(2) 0.6907(2) 0.50761(7) 0.0621(13) Uani 1 1 d . . . . .
C22 C 0.5104(2) 0.6936(2) 0.58106(9) 0.0731(16) Uani 1 1 d . . . . .
C41 C 0.3638(3) 0.5843(2) 0.58897(8) 0.0760(16) Uani 1 1 d . . . . .
H41 H 0.347475 0.588786 0.577811 0.091 Uiso 1 1 calc R U . . .
C12 C 0.4122(3) 0.7517(2) 0.47990(8) 0.0725(15) Uani 1 1 d . . . . .
H12 H 0.374486 0.733514 0.478606 0.087 Uiso 1 1 calc R U . . .
C37 C 0.4242(3) 0.5619(3) 0.60363(9) 0.0864(18) Uani 1 1 d . . . . .
H37 H 0.450993 0.552111 0.602802 0.104 Uiso 1 1 calc R U . . .
C20 C 0.4998(3) 0.6763(3) 0.48884(8) 0.0810(17) Uani 1 1 d . . . . .
H20 H 0.464411 0.661344 0.484047 0.097 Uiso 1 1 calc R U . . .
C10 C 0.4986(3) 0.7892(3) 0.46614(9) 0.092(2) Uani 1 1 d . . . . .
H10 H 0.520986 0.796924 0.455200 0.110 Uiso 1 1 calc R U . . .
C40 C 0.3501(3) 0.5935(3) 0.60676(11) 0.094(2) Uani 1 1 d . . . . .
H40 H 0.325020 0.605527 0.607780 0.113 Uiso 1 1 calc R U . . .
C6 C 0.6112(3) 0.9128(3) 0.55889(10) 0.0906(16) Uani 1 1 d . U . . .
H6 H 0.587463 0.926561 0.559378 0.109 Uiso 1 1 calc R U . . .
C11 C 0.4436(3) 0.7627(3) 0.46352(8) 0.0856(19) Uani 1 1 d . . . . .
C16 C 0.5619(3) 0.7118(3) 0.51413(10) 0.099(2) Uani 1 1 d . . . . .
H16 H 0.570369 0.722080 0.527232 0.118 Uiso 1 1 calc R U . . .
C17 C 0.6005(3) 0.7176(4) 0.50174(12) 0.118(3) Uani 1 1 d . . . . .
H17 H 0.635608 0.731021 0.506638 0.141 Uiso 1 1 calc R U . . .
C4 C 0.7028(3) 0.9307(3) 0.55575(11) 0.1009(18) Uani 1 1 d . U . . .
C23 C 0.5099(3) 0.7108(3) 0.59911(11) 0.106(2) Uani 1 1 d . . . . .
H23 H 0.482874 0.718234 0.603090 0.128 Uiso 1 1 calc R U . . .
C18 C 0.5920(3) 0.7052(4) 0.48244(11) 0.105(2) Uani 1 1 d . . . . .
C27 C 0.5482(3) 0.6816(3) 0.57572(12) 0.110(2) Uani 1 1 d . . . . .
H27 H 0.547264 0.667980 0.563177 0.132 Uiso 1 1 calc R U . . .
C5 C 0.6671(3) 0.9482(3) 0.55675(11) 0.1011(19) Uani 1 1 d . U . . .
H5 H 0.679945 0.985447 0.555990 0.121 Uiso 1 1 calc R U . . .
C19 C 0.5406(4) 0.6834(3) 0.47670(10) 0.105(2) Uani 1 1 d . . . . .
H19 H 0.532106 0.672406 0.463656 0.126 Uiso 1 1 calc R U . . .
C39 C 0.3718(5) 0.5856(3) 0.62334(11) 0.119(3) Uani 1 1 d . . . . .
C2 C 0.6285(3) 0.8419(3) 0.55984(12) 0.1009(17) Uani 1 1 d . U . . .
H2 H 0.616231 0.804868 0.561144 0.121 Uiso 1 1 calc R U . . .
C38 C 0.4079(5) 0.5697(4) 0.62141(10) 0.124(3) Uani 1 1 d . . . . .
H38 H 0.422701 0.563639 0.632677 0.149 Uiso 1 1 calc R U . . .
C25 C 0.5891(5) 0.7071(4) 0.60673(19) 0.147(5) Uani 1 1 d . . . . .
C24 C 0.5498(5) 0.7171(4) 0.61162(14) 0.145(4) Uani 1 1 d . . . . .
H24 H 0.549500 0.729100 0.624334 0.174 Uiso 1 1 calc R U . . .
C35 C 0.5738(3) 0.4691(4) 0.53134(12) 0.125(3) Uani 1 1 d . . . . .
H35A H 0.572025 0.456343 0.544543 0.188 Uiso 1 1 calc R U . . .
H35B H 0.610288 0.497576 0.528536 0.188 Uiso 1 1 calc R U . . .
H35C H 0.563648 0.439505 0.522303 0.188 Uiso 1 1 calc R U . . .
C26 C 0.5887(4) 0.6889(4) 0.58854(16) 0.144(4) Uani 1 1 d . . . . .
H26 H 0.615664 0.681313 0.584619 0.173 Uiso 1 1 calc R U . . .
C3 C 0.6841(3) 0.8786(3) 0.55750(12) 0.1097(18) Uani 1 1 d . U . . .
H3 H 0.708345 0.865406 0.557185 0.132 Uiso 1 1 calc R U . . .
C14 C 0.4194(5) 0.7482(4) 0.44340(10) 0.144(4) Uani 1 1 d . . . . .
H14A H 0.380851 0.723483 0.444409 0.215 Uiso 1 1 calc R U . . .
H14B H 0.435948 0.731145 0.436175 0.215 Uiso 1 1 calc R U . . .
H14C H 0.425738 0.780661 0.436667 0.215 Uiso 1 1 calc R U . . .
C7 C 0.7623(3) 0.9707(4) 0.55365(12) 0.157(5) Uani 1 1 d . . . . .
H7A H 0.767032 1.003348 0.547579 0.235 Uiso 1 1 calc R U . . .
H7B H 0.778959 0.955141 0.545629 0.235 Uiso 1 1 calc R U . . .
H7C H 0.779075 0.979180 0.566406 0.235 Uiso 1 1 calc R U . . .
C42 C 0.3520(5) 0.5946(5) 0.64286(13) 0.180(5) Uani 1 1 d . . . . .
H42A H 0.341939 0.622117 0.641427 0.270 Uiso 1 1 calc R U . . .
H42B H 0.380659 0.606236 0.652422 0.270 Uiso 1 1 calc R U . . .
H42C H 0.320997 0.561180 0.647127 0.270 Uiso 1 1 calc R U . . .
C21 C 0.6371(4) 0.7121(6) 0.46946(14) 0.181(5) Uani 1 1 d . . . . .
H21A H 0.670976 0.730756 0.476505 0.272 Uiso 1 1 calc R U . . .
H21B H 0.638826 0.733079 0.458114 0.272 Uiso 1 1 calc R U . . .
H21C H 0.630785 0.676976 0.465352 0.272 Uiso 1 1 calc R U . . .
C28 C 0.6366(6) 0.7199(5) 0.62115(19) 0.232(8) Uani 1 1 d . . . . .
H28A H 0.662799 0.758211 0.620689 0.349 Uiso 1 1 calc R U . . .
H28B H 0.653895 0.699531 0.617386 0.349 Uiso 1 1 calc R U . . .
H28C H 0.622587 0.710047 0.634270 0.349 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni3 2.8268(11) 2_665 ?
Ni1 Ni2 2.8335(11) . ?
Ni1 S1 2.2090(15) . ?
Ni1 S5 2.2136(15) 2_665 ?
Ni1 S2 2.2157(15) . ?
Ni1 S6 2.2018(15) 2_665 ?
Ni3 S4 2.1995(14) . ?
Ni3 S5 2.2131(15) . ?
Ni3 S6 2.1929(14) . ?
Ni3 S3 2.1966(15) . ?
Ni2 S1 2.1879(14) . ?
Ni2 S4 2.1897(15) . ?
Ni2 S2 2.2099(15) . ?
Ni2 S3 2.2095(15) . ?
S1 C8 1.775(5) . ?
S4 C15 1.783(5) . ?
S5 C29 1.772(3) . ?
S2 C1 1.759(6) . ?
S6 C36 1.769(5) . ?
S3 C22 1.790(6) . ?
C8 C13 1.390(7) . ?
C8 C9 1.387(7) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C32 C35 1.546(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.380(7) . ?
C1 C6 1.341(8) . ?
C1 C2 1.393(9) . ?
C36 C41 1.391(8) . ?
C36 C37 1.377(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.347(9) . ?
C15 C20 1.355(8) . ?
C15 C16 1.381(8) . ?
C22 C23 1.350(9) . ?
C22 C27 1.356(10) . ?
C41 H41 0.9500 . ?
C41 C40 1.364(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.379(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.383(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.425(9) . ?
C11 C14 1.525(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.351(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(10) . ?
C4 C5 1.360(10) . ?
C4 C3 1.328(10) . ?
C4 C7 1.525(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(12) . ?
C18 C19 1.353(11) . ?
C18 C21 1.515(11) . ?
C27 H27 0.9500 . ?
C27 C26 1.398(11) . ?
C5 H5 0.9500 . ?
C19 H19 0.9500 . ?
C39 C38 1.341(13) . ?
C39 C42 1.542(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.425(10) . ?
C38 H38 0.9500 . ?
C25 C24 1.349(16) . ?
C25 C26 1.366(15) . ?
C25 C28 1.587(12) . ?
C24 H24 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C26 H26 0.9500 . ?
C3 H3 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni3 Ni1 Ni2 115.79(3) 2_665 . ?
S1 Ni1 Ni3 129.84(5) . 2_665 ?
S1 Ni1 Ni2 49.55(4) . . ?
S1 Ni1 S5 97.43(6) . 2_665 ?
S1 Ni1 S2 82.21(6) . . ?
S5 Ni1 Ni3 50.30(4) 2_665 2_665 ?
S5 Ni1 Ni2 128.14(5) 2_665 . ?
S5 Ni1 S2 177.77(6) 2_665 . ?
S2 Ni1 Ni3 128.44(5) . 2_665 ?
S2 Ni1 Ni2 50.10(4) . . ?
S6 Ni1 Ni3 49.83(4) 2_665 2_665 ?
S6 Ni1 Ni2 129.69(5) 2_665 . ?
S6 Ni1 S1 179.16(6) 2_665 . ?
S6 Ni1 S5 82.86(6) 2_665 2_665 ?
S6 Ni1 S2 97.47(6) 2_665 . ?
S4 Ni3 Ni1 123.27(5) . 3_565 ?
S4 Ni3 S5 93.43(6) . . ?
S5 Ni3 Ni1 50.33(4) . 3_565 ?
S6 Ni3 Ni1 50.11(4) . 3_565 ?
S6 Ni3 S4 173.09(6) . . ?
S6 Ni3 S5 83.08(6) . . ?
S6 Ni3 S3 99.50(6) . . ?
S3 Ni3 Ni1 127.44(5) . 3_565 ?
S3 Ni3 S4 83.38(6) . . ?
S3 Ni3 S5 173.62(6) . . ?
S1 Ni2 Ni1 50.20(4) . . ?
S1 Ni2 S4 98.59(6) . . ?
S1 Ni2 S2 82.82(6) . . ?
S1 Ni2 S3 173.36(6) . . ?
S4 Ni2 Ni1 126.85(4) . . ?
S4 Ni2 S2 174.29(6) . . ?
S4 Ni2 S3 83.30(6) . . ?
S2 Ni2 Ni1 50.28(4) . . ?
S3 Ni2 Ni1 123.75(5) . . ?
S3 Ni2 S2 94.69(6) . . ?
Ni2 S1 Ni1 80.24(5) . . ?
C8 S1 Ni1 115.11(17) . . ?
C8 S1 Ni2 111.84(17) . . ?
Ni2 S4 Ni3 94.41(6) . . ?
C15 S4 Ni3 107.12(18) . . ?
C15 S4 Ni2 104.85(18) . . ?
Ni3 S5 Ni1 79.37(5) . 3_565 ?
C29 S5 Ni1 105.16(17) . 3_565 ?
C29 S5 Ni3 107.33(16) . . ?
Ni2 S2 Ni1 79.62(5) . . ?
C1 S2 Ni1 102.9(2) . . ?
C1 S2 Ni2 109.4(2) . . ?
Ni3 S6 Ni1 80.06(5) . 3_565 ?
C36 S6 Ni1 113.49(19) . 3_565 ?
C36 S6 Ni3 111.34(18) . . ?
Ni3 S3 Ni2 93.94(6) . . ?
C22 S3 Ni3 107.5(2) . . ?
C22 S3 Ni2 107.61(19) . . ?
C13 C8 S1 123.4(4) . . ?
C9 C8 S1 117.6(4) . . ?
C9 C8 C13 119.0(5) . . ?
C30 C29 S5 120.3(3) . . ?
C30 C29 C34 120.0 . . ?
C34 C29 S5 119.6(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C35 121.0(5) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C35 119.0(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.4(5) . . ?
C12 C13 H13 120.3 . . ?
C6 C1 S2 121.6(5) . . ?
C6 C1 C2 117.8(6) . . ?
C2 C1 S2 120.4(5) . . ?
C41 C36 S6 124.0(4) . . ?
C37 C36 S6 117.9(5) . . ?
C37 C36 C41 118.0(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(6) . . ?
C10 C9 H9 119.7 . . ?
C20 C15 S4 119.3(4) . . ?
C20 C15 C16 118.3(6) . . ?
C16 C15 S4 122.3(4) . . ?
C23 C22 S3 117.7(6) . . ?
C23 C22 C27 120.4(7) . . ?
C27 C22 S3 121.9(5) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 C36 120.3(6) . . ?
C40 C41 H41 119.8 . . ?
C13 C12 H12 119.2 . . ?
C13 C12 C11 121.7(6) . . ?
C11 C12 H12 119.2 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(8) . . ?
C38 C37 H37 120.0 . . ?
C15 C20 H20 119.9 . . ?
C15 C20 C19 120.1(6) . . ?
C19 C20 H20 119.9 . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.2(6) . . ?
C11 C10 H10 118.9 . . ?
C41 C40 H40 119.3 . . ?
C41 C40 C39 121.4(8) . . ?
C39 C40 H40 119.3 . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0(7) . . ?
C5 C6 H6 120.0 . . ?
C12 C11 C14 122.0(8) . . ?
C10 C11 C12 117.1(6) . . ?
C10 C11 C14 120.9(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(7) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 118.0 . . ?
C16 C17 C18 123.9(7) . . ?
C18 C17 H17 118.0 . . ?
C5 C4 C7 120.1(8) . . ?
C3 C4 C5 117.6(7) . . ?
C3 C4 C7 122.3(8) . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.1(10) . . ?
C24 C23 H23 120.9 . . ?
C17 C18 C21 120.9(8) . . ?
C19 C18 C17 114.8(7) . . ?
C19 C18 C21 124.1(8) . . ?
C22 C27 H27 119.7 . . ?
C22 C27 C26 120.6(9) . . ?
C26 C27 H27 119.7 . . ?
C6 C5 H5 118.7 . . ?
C4 C5 C6 122.6(7) . . ?
C4 C5 H5 118.7 . . ?
C20 C19 H19 118.4 . . ?
C18 C19 C20 123.2(7) . . ?
C18 C19 H19 118.4 . . ?
C40 C39 C42 117.8(10) . . ?
C38 C39 C40 117.9(7) . . ?
C38 C39 C42 124.2(10) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(7) . . ?
C3 C2 H2 119.7 . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.3(8) . . ?
C39 C38 H38 118.8 . . ?
C24 C25 C26 118.0(9) . . ?
C24 C25 C28 121.0(13) . . ?
C26 C25 C28 120.8(13) . . ?
C23 C24 H24 118.3 . . ?
C25 C24 C23 123.4(10) . . ?
C25 C24 H24 118.3 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.5(11) . . ?
C25 C26 H26 120.3 . . ?
C4 C3 C2 121.5(8) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.124 72.1 12.3 ?
2 -0.227 -0.504 -0.710 19125.7 1527.9 ?
3 0.000 0.000 0.376 72.1 12.3 ?
4 0.000 0.000 0.624 72.1 12.3 ?
5 0.000 0.000 0.876 72.1 12.3 ?
6 0.333 0.667 0.043 72.1 12.3 ?
7 0.333 0.667 0.543 72.1 12.3 ?
8 0.333 0.667 0.790 72.1 12.3 ?
9 0.333 0.667 0.290 72.1 12.3 ?
10 0.667 0.333 0.710 72.1 12.3 ?
11 0.667 0.333 0.210 72.1 12.3 ?
12 0.667 0.333 0.457 72.1 12.3 ?
13 0.667 0.333 0.957 72.1 12.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2308123'
loop_
_audit_author_name
_audit_author_address
'Chuanhao Yao'
;Fujian Normal University
China
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_audit_creation_date             2022-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        Ni12(pMPT)24
_chemical_formula_moiety         'C168 H168 Ni12 S24'
_chemical_formula_sum            'C168 H168 Ni12 S24'
_chemical_formula_weight         3660.97
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   15.8579(17)
_cell_length_b                   19.165(2)
_cell_length_c                   19.177(2)
_cell_angle_alpha                87.841(4)
_cell_angle_beta                 81.039(4)
_cell_angle_gamma                82.464(4)
_cell_volume                     5706.5(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9211
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1483 before and 0.0856 after correction.
The Ratio of minimum to maximum transmission is 0.6443.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            199143
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_min         2.938
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.866
_reflns_number_gt                37207
_reflns_number_total             48857
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.176
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1705
_refine_ls_number_reflns         48857
_refine_ls_number_restraints     2021
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1731P)²+11.7613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2578
_refine_ls_wR_factor_ref         0.2765
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.67(2)
 0.33(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C156-C124
 1.53 with sigma of 0.005
 C123-C156 \\sim C156-C119
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97
\\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104
\\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111
\\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118
\\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125
\\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132
\\sim C133 \\sim C134 \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C139
\\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146
\\sim C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152 \\sim C153
\\sim C154 \\sim C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159 \\sim C160
\\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim C167
\\sim C168: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88) \\sim Ueq,
Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq,
Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq,
Uanis(C136) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq,
Uanis(C139) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C141) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C144) \\sim Ueq,
Uanis(C145) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C147) \\sim Ueq,
Uanis(C148) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C150) \\sim Ueq,
Uanis(C151) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C153) \\sim Ueq,
Uanis(C154) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C156) \\sim Ueq,
Uanis(C157) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C159) \\sim Ueq,
Uanis(C160) \\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C162) \\sim Ueq,
Uanis(C163) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C165) \\sim Ueq,
Uanis(C166) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C168) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 C142(H14A,H14B,H14C)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C23(H23), C25(H25), C27(H27), C28(H28), C31(H31),
  C32(H32), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C41(H41),
 C42(H42), C44(H44), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
  C53(H53), C54(H54), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61),
 C63(H63), C65(H65), C66(H66), C68(H68), C69(H69), C73(H73), C74(H74), C76(H76),
  C77(H77), C78(H78), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86),
 C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C96(H96),
  C97(H97), C101(H101), C103(H103), C106(H106), C107(H107), C109(H109),
 C110(H110), C112(H112), C113(H113), C115(H115), C117(H117), C118(H118),
 C119(H119), C120(H120), C122(H122), C123(H123), C125(H125), C127(H127),
 C130(H130), C131(H131), C135(H135), C136(H136), C137(H137), C139(H139),
 C140(H140), C147(H147), C148(H148), C149(H149), C150(H150), C152(H152),
 C153(H153), C155(H155), C158(H158), C160(H160)
5.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C14(C15,C16,C17,C18,C19), C30(C31,C32,C33,C34,C35),
 C37(C38,C39,C40,C41,C42), C43(C44,C45,C46,C47,C48), C55(C56,C57,C58,C59,C60),
 C64(C65,C66,C67,C68,C69), C72(C73,C74,C75,C76,C77), C80(C81,C82,C83,C84,C85),
 C105(C106,C107,C108,C109,C110), C119(C120,C121,C122,C123,C124), C136(C137,C138,
 C139,C140,C141), C149(C150,C151,C152,C153,C154)
5.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C95(H95A,H95B,H95C), C98(H98A,H98B,H98C), C99(H99A,H99B,
 H99C), C102(H10A,H10B,H10C), C104(H10D,H10E,H10F), C111(H11A,H11B,H11C),
 C128(H12A,H12B,H12C), C129(H12D,H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,
 H13E,H13F), C134(H13G,H13H,H13I), C145(H14D,H14E,H14F), C146(H14G,H14H,H14I),
 C156(H15A,H15B,H15C), C157(H15D,H15E,H15F), C159(H15G,H15H,H15I), C161(H16A,
 H16B,H16C), C162(H16D,H16E,H16F), C165(H16G,H16H,H16I), C166(H16J,H16K,H16L),
 C167(H16M,H16N,H16O), C168(H16P,H16Q,H16R)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni9 Ni 0.64395(10) 0.25172(8) 0.42302(9) 0.0425(4) Uani 1 1 d . . . . .
Ni7 Ni 0.53401(10) 0.28625(8) 0.73434(8) 0.0379(3) Uani 1 1 d . . . . .
Ni4 Ni 0.38236(10) 0.74305(8) 0.72753(8) 0.0393(3) Uani 1 1 d . . . . .
Ni8 Ni 0.60258(9) 0.24708(8) 0.58965(8) 0.0373(3) Uani 1 1 d . . . . .
Ni11 Ni 0.65950(10) 0.44518(8) 0.23265(8) 0.0417(3) Uani 1 1 d . . . . .
Ni6 Ni 0.46673(9) 0.43122(8) 0.77464(8) 0.0381(3) Uani 1 1 d . . . . .
Ni12 Ni 0.60752(10) 0.60999(8) 0.22910(8) 0.0410(3) Uani 1 1 d . . . . .
Ni5 Ni 0.41873(9) 0.59743(8) 0.77560(9) 0.0399(3) Uani 1 1 d . . . . .
Ni10 Ni 0.68074(11) 0.29747(8) 0.27636(9) 0.0438(4) Uani 1 1 d . . . . .
Ni1 Ni 0.55413(10) 0.75327(9) 0.27506(9) 0.0450(4) Uani 1 1 d . . . . .
Ni3 Ni 0.41849(10) 0.78567(8) 0.58083(8) 0.0403(3) Uani 1 1 d . . . . .
Ni2 Ni 0.49061(10) 0.79073(8) 0.41944(9) 0.0454(4) Uani 1 1 d . . . . .
S10 S 0.29596(19) 0.78616(15) 0.65332(17) 0.0421(6) Uani 1 1 d . . . . .
S18 S 0.49275(19) 0.21288(15) 0.66349(16) 0.0406(6) Uani 1 1 d . . . . .
S2 S 0.5390(2) 0.51700(18) 0.24983(18) 0.0448(7) Uani 1 1 d . . . . .
S17 S 0.6643(2) 0.24033(16) 0.68525(17) 0.0424(6) Uani 1 1 d . . . . .
S23 S 0.7754(2) 0.36794(18) 0.22976(19) 0.0472(7) Uani 1 1 d . . . . .
S16 S 0.40401(19) 0.33482(16) 0.77943(18) 0.0425(6) Uani 1 1 d . . . . .
S15 S 0.5748(2) 0.35816(16) 0.80617(17) 0.0420(6) Uani 1 1 d . . . . .
S14 S 0.36649(19) 0.50718(16) 0.73742(18) 0.0430(7) Uani 1 1 d . . . . .
S19 S 0.70318(19) 0.28583(16) 0.51042(18) 0.0430(7) Uani 1 1 d . . . . .
S7 S 0.5467(2) 0.76666(17) 0.51661(18) 0.0455(7) Uani 1 1 d . . . . .
S1 S 0.7088(2) 0.53752(18) 0.26894(18) 0.0457(7) Uani 1 1 d . . . . .
S9 S 0.4647(2) 0.82098(15) 0.67547(17) 0.0427(6) Uani 1 1 d . . . . .
S8 S 0.3810(2) 0.74788(18) 0.48456(19) 0.0477(7) Uani 1 1 d . . . . .
S24 S 0.6014(2) 0.35458(18) 0.20171(18) 0.0482(7) Uani 1 1 d . . . . .
S20 S 0.52774(19) 0.27112(16) 0.50238(17) 0.0409(6) Uani 1 1 d . . . . .
S4 S 0.5035(2) 0.68913(18) 0.20258(18) 0.0471(7) Uani 1 1 d . . . . .
S3 S 0.6803(2) 0.70208(18) 0.22254(18) 0.0460(7) Uani 1 1 d . . . . .
S22 S 0.5806(2) 0.23608(19) 0.33094(18) 0.0528(8) Uani 1 1 d . . . . .
S12 S 0.29671(19) 0.66893(17) 0.78344(18) 0.0441(7) Uani 1 1 d . . . . .
S13 S 0.53754(19) 0.52334(16) 0.75657(18) 0.0418(6) Uani 1 1 d . . . . .
S11 S 0.4719(2) 0.69384(16) 0.79703(18) 0.0426(6) Uani 1 1 d . . . . .
S21 S 0.7623(2) 0.23386(18) 0.34569(19) 0.0514(8) Uani 1 1 d . . . . .
S5 S 0.6072(2) 0.81504(18) 0.3491(2) 0.0527(8) Uani 1 1 d . . . . .
S6 S 0.4292(2) 0.8105(2) 0.3251(2) 0.0579(9) Uani 1 1 d . . . . .
C1 C 0.2633(8) 0.4955(7) 0.7867(7) 0.048(3) Uani 1 1 d . U . . .
C2 C 0.4612(5) 0.2045(4) 0.4942(5) 0.042(2) Uani 1 1 d G U . . .
C3 C 0.3740(5) 0.2252(3) 0.4936(6) 0.058(3) Uani 1 1 d G U . . .
H3 H 0.351450 0.273528 0.497289 0.069 Uiso 1 1 calc R U . . .
C4 C 0.3197(4) 0.1750(5) 0.4876(7) 0.068(3) Uani 1 1 d G U . . .
H4 H 0.260106 0.189151 0.487227 0.082 Uiso 1 1 calc R U . . .
C5 C 0.3527(5) 0.1042(4) 0.4823(7) 0.062(3) Uani 1 1 d G U . . .
C6 C 0.4400(6) 0.0836(3) 0.4829(6) 0.060(3) Uani 1 1 d G U . . .
H6 H 0.462517 0.035214 0.479184 0.072 Uiso 1 1 calc R U . . .
C7 C 0.4942(4) 0.1337(4) 0.4888(6) 0.054(3) Uani 1 1 d G U . . .
H7 H 0.553862 0.119591 0.489246 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6520(9) 0.9498(7) 0.5043(8) 0.055(3) Uani 1 1 d . U . . .
H8 H 0.637976 0.997188 0.489532 0.066 Uiso 1 1 calc R U . . .
C9 C 0.6931(10) 0.6586(8) 0.6559(10) 0.064(3) Uani 1 1 d . U . . .
H9 H 0.710651 0.643518 0.608665 0.077 Uiso 1 1 calc R U . . .
C10 C 0.6053(8) 0.5292(7) 0.8219(7) 0.044(2) Uani 1 1 d . U . . .
C11 C 0.5937(9) 0.9025(7) 0.5029(8) 0.053(3) Uani 1 1 d . U . . .
H11 H 0.540106 0.917363 0.487325 0.064 Uiso 1 1 calc R U . . .
C12 C 0.6142(8) 0.8316(6) 0.5246(7) 0.044(2) Uani 1 1 d . U . . .
C13 C 0.2730(9) 0.7073(7) 0.8692(7) 0.054(3) Uani 1 1 d . U . . .
C14 C 0.6606(7) 0.3286(5) 0.1174(4) 0.054(3) Uani 1 1 d G U . . .
C15 C 0.6899(8) 0.2581(4) 0.1042(5) 0.074(4) Uani 1 1 d G U . . .
H15 H 0.683522 0.224005 0.141263 0.088 Uiso 1 1 calc R U . . .
C16 C 0.7284(9) 0.2375(4) 0.0368(6) 0.086(4) Uani 1 1 d G U . . .
H16 H 0.748452 0.189263 0.027720 0.103 Uiso 1 1 calc R U . . .
C17 C 0.7377(9) 0.2874(6) -0.0175(4) 0.082(4) Uani 1 1 d G U . . .
C18 C 0.7084(8) 0.3579(5) -0.0043(4) 0.073(4) Uani 1 1 d G U . . .
H18 H 0.714726 0.392016 -0.041328 0.088 Uiso 1 1 calc R U . . .
C19 C 0.6698(7) 0.3785(4) 0.0632(5) 0.066(3) Uani 1 1 d G U . . .
H19 H 0.649795 0.426759 0.072214 0.079 Uiso 1 1 calc R U . . .
C20 C 0.3978(9) 0.4780(7) 0.2061(7) 0.053(3) Uani 1 1 d . U . . .
H20 H 0.385302 0.460290 0.253048 0.064 Uiso 1 1 calc R U . . .
C21 C 0.5324(10) 0.3268(7) 0.8914(7) 0.054(3) Uani 1 1 d . U . . .
C22 C 0.7170(10) 0.5375(8) 0.9188(9) 0.056(3) Uani 1 1 d . U . . .
C23 C 0.4895(9) 0.5326(7) 0.1172(7) 0.051(3) Uani 1 1 d . U . . .
H23 H 0.542227 0.551087 0.102060 0.061 Uiso 1 1 calc R U . . .
C24 C 0.4703(8) 0.5086(7) 0.1856(7) 0.046(3) Uani 1 1 d . U . . .
C25 C 0.6904(9) 0.8135(7) 0.5494(8) 0.053(3) Uani 1 1 d . U . . .
H25 H 0.704358 0.766407 0.565189 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6877(10) 0.7385(7) 0.1341(8) 0.057(3) Uani 1 1 d . U . . .
C27 C 0.2921(11) 0.3687(9) 0.6009(10) 0.068(3) Uani 1 1 d . U . . .
H27 H 0.304197 0.389567 0.555336 0.082 Uiso 1 1 calc R U . . .
C28 C 0.5753(8) 0.5546(7) 0.8897(7) 0.050(3) Uani 1 1 d . U . . .
H28 H 0.515866 0.570672 0.902807 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7282(9) 0.9301(8) 0.5262(9) 0.058(3) Uani 1 1 d . U . . .
C30 C 0.8368(5) 0.3898(5) 0.2940(4) 0.051(3) Uani 1 1 d G U . . .
C31 C 0.7982(4) 0.4062(6) 0.3626(5) 0.061(3) Uani 1 1 d G U . . .
H31 H 0.738193 0.404641 0.376129 0.074 Uiso 1 1 calc R U . . .
C32 C 0.8473(6) 0.4247(6) 0.4113(4) 0.067(3) Uani 1 1 d G U . . .
H32 H 0.820867 0.435938 0.458196 0.081 Uiso 1 1 calc R U . . .
C33 C 0.9350(6) 0.4270(6) 0.3915(5) 0.070(3) Uani 1 1 d G U . . .
C34 C 0.9737(4) 0.4106(6) 0.3230(5) 0.067(3) Uani 1 1 d G U . . .
H34 H 1.033641 0.412100 0.309440 0.080 Uiso 1 1 calc R U . . .
C35 C 0.9246(5) 0.3920(5) 0.2742(4) 0.062(3) Uani 1 1 d G U . . .
H35 H 0.950968 0.380803 0.227371 0.075 Uiso 1 1 calc R U . . .
C36 C 0.4303(9) 0.5295(8) 0.0695(7) 0.055(3) Uani 1 1 d . U . . .
H36 H 0.441901 0.548665 0.023104 0.066 Uiso 1 1 calc R U . . .
C37 C 0.3996(7) 0.9050(4) 0.6972(5) 0.054(3) Uani 1 1 d G U . . .
C38 C 0.4036(7) 0.9599(5) 0.6479(4) 0.068(3) Uani 1 1 d G U . . .
H38 H 0.436657 0.952314 0.602456 0.082 Uiso 1 1 calc R U . . .
C39 C 0.3593(8) 1.0260(4) 0.6651(6) 0.075(4) Uani 1 1 d G U . . .
H39 H 0.362075 1.063566 0.631358 0.090 Uiso 1 1 calc R U . . .
C40 C 0.3110(9) 1.0371(4) 0.7316(7) 0.085(4) Uani 1 1 d G U . . .
C41 C 0.3070(9) 0.9822(6) 0.7809(5) 0.089(4) Uani 1 1 d G U . . .
H41 H 0.273962 0.989785 0.826351 0.107 Uiso 1 1 calc R U . . .
C42 C 0.3513(8) 0.9161(5) 0.7637(5) 0.075(4) Uani 1 1 d G U . . .
H42 H 0.348543 0.878532 0.797450 0.091 Uiso 1 1 calc R U . . .
C43 C 0.8118(5) 0.5479(6) 0.2204(5) 0.055(3) Uani 1 1 d G U . . .
C44 C 0.8697(7) 0.5768(6) 0.2549(5) 0.075(4) Uani 1 1 d G U . . .
H44 H 0.852658 0.592582 0.301926 0.090 Uiso 1 1 calc R U . . .
C45 C 0.9524(6) 0.5825(7) 0.2204(7) 0.083(4) Uani 1 1 d G U . . .
H45 H 0.991960 0.602163 0.243948 0.099 Uiso 1 1 calc R U . . .
C46 C 0.9773(5) 0.5593(7) 0.1516(7) 0.086(4) Uani 1 1 d G U . . .
C47 C 0.9194(7) 0.5305(7) 0.1171(5) 0.077(4) Uani 1 1 d G U . . .
H47 H 0.936448 0.514673 0.070077 0.092 Uiso 1 1 calc R U . . .
C48 C 0.8367(6) 0.5248(6) 0.1516(5) 0.059(3) Uani 1 1 d G U . . .
H48 H 0.797146 0.505092 0.128054 0.071 Uiso 1 1 calc R U . . .
C49 C 0.3329(8) 0.3370(7) 0.7172(8) 0.049(2) Uani 1 1 d . U . . .
C50 C 0.7049(10) 0.6966(8) 0.3972(8) 0.061(3) Uani 1 1 d . U . . .
H50 H 0.656238 0.672095 0.399479 0.073 Uiso 1 1 calc R U . . .
C51 C 0.6892(9) 0.5117(8) 0.8036(8) 0.059(3) Uani 1 1 d . U . . .
H51 H 0.711143 0.498708 0.756258 0.071 Uiso 1 1 calc R U . . .
C52 C 0.3532(10) 0.3652(8) 0.6494(8) 0.059(3) Uani 1 1 d . U . . .
H52 H 0.407122 0.382006 0.635328 0.070 Uiso 1 1 calc R U . . .
C53 C 0.1948(9) 0.4995(9) 0.7513(9) 0.065(3) Uani 1 1 d . U . . .
H53 H 0.202337 0.506295 0.701500 0.078 Uiso 1 1 calc R U . . .
C54 C 0.6421(9) 0.7013(8) 0.7913(10) 0.063(3) Uani 1 1 d . U . . .
H54 H 0.625361 0.715492 0.838888 0.076 Uiso 1 1 calc R U . . .
C55 C 0.4009(5) 0.6646(5) 0.2417(5) 0.058(3) Uani 1 1 d G U . . .
C56 C 0.3373(6) 0.6686(6) 0.1989(4) 0.065(3) Uani 1 1 d G U . . .
H56 H 0.348634 0.684745 0.151286 0.078 Uiso 1 1 calc R U . . .
C57 C 0.2570(5) 0.6490(7) 0.2256(6) 0.078(4) Uani 1 1 d G U . . .
H57 H 0.213531 0.651728 0.196383 0.094 Uiso 1 1 calc R U . . .
C58 C 0.2404(5) 0.6254(7) 0.2953(6) 0.082(4) Uani 1 1 d G U . . .
C59 C 0.3041(7) 0.6214(6) 0.3381(5) 0.072(4) Uani 1 1 d G U . . .
H59 H 0.292732 0.605252 0.385645 0.087 Uiso 1 1 calc R U . . .
C60 C 0.3843(6) 0.6410(6) 0.3113(5) 0.065(3) Uani 1 1 d G U . . .
H60 H 0.427836 0.638269 0.340549 0.078 Uiso 1 1 calc R U . . .
C61 C 0.5039(12) 0.3696(8) 0.9456(8) 0.067(3) Uani 1 1 d . U . . .
H61 H 0.503301 0.418691 0.936111 0.081 Uiso 1 1 calc R U . . .
C62 C 0.2951(12) 0.4914(12) 0.0401(10) 0.077(5) Uani 1 1 d . U . . .
H62A H 0.280135 0.443276 0.043956 0.116 Uiso 1 1 calc R U . . .
H62B H 0.321490 0.500915 -0.008440 0.116 Uiso 1 1 calc R U . . .
H62C H 0.242937 0.524765 0.052429 0.116 Uiso 1 1 calc R U . . .
C63 C 0.7475(10) 0.8607(8) 0.5522(9) 0.063(3) Uani 1 1 d . U . . .
H63 H 0.799176 0.847146 0.571234 0.076 Uiso 1 1 calc R U . . .
C64 C 0.1423(6) 0.6190(5) 0.5932(7) 0.076(4) Uani 1 1 d G U . . .
C65 C 0.2306(6) 0.6028(4) 0.5913(6) 0.066(3) Uani 1 1 d G U . . .
H65 H 0.258353 0.557526 0.576937 0.079 Uiso 1 1 calc R U . . .
C66 C 0.2784(4) 0.6528(5) 0.6105(6) 0.058(3) Uani 1 1 d G U . . .
H66 H 0.338814 0.641699 0.609238 0.069 Uiso 1 1 calc R U . . .
C67 C 0.2379(5) 0.7190(4) 0.6316(6) 0.052(3) Uani 1 1 d G U . . .
C68 C 0.1495(6) 0.7353(5) 0.6334(6) 0.069(3) Uani 1 1 d G U . . .
H68 H 0.121797 0.780564 0.647831 0.083 Uiso 1 1 calc R U . . .
C69 C 0.1017(4) 0.6853(6) 0.6143(7) 0.077(4) Uani 1 1 d G U . . .
H69 H 0.041334 0.696391 0.615530 0.093 Uiso 1 1 calc R U . . .
C70 C 0.8511(11) 0.7010(12) 0.4170(11) 0.082(4) Uani 1 1 d . U . . .
C71 C 0.1146(12) 0.8620(11) 0.4586(11) 0.079(4) Uani 1 1 d . U . . .
C72 C 0.5274(7) 0.1292(4) 0.7001(5) 0.050(3) Uani 1 1 d G U . . .
C73 C 0.4918(7) 0.1149(5) 0.7693(5) 0.074(4) Uani 1 1 d G U . . .
H73 H 0.454643 0.150473 0.796095 0.089 Uiso 1 1 calc R U . . .
C74 C 0.5104(9) 0.0486(6) 0.7992(4) 0.083(4) Uani 1 1 d G U . . .
H74 H 0.486118 0.038818 0.846461 0.100 Uiso 1 1 calc R U . . .
C75 C 0.5647(9) -0.0035(4) 0.7600(6) 0.079(4) Uani 1 1 d G U . . .
C76 C 0.6003(8) 0.0108(4) 0.6908(6) 0.079(4) Uani 1 1 d G U . . .
H76 H 0.637457 -0.024783 0.663999 0.095 Uiso 1 1 calc R U . . .
C77 C 0.5817(7) 0.0771(5) 0.6609(4) 0.065(3) Uani 1 1 d G U . . .
H77 H 0.605984 0.086873 0.613631 0.078 Uiso 1 1 calc R U . . .
C78 C 0.6289(9) 0.5567(8) 0.9360(7) 0.052(3) Uani 1 1 d . U . . .
H78 H 0.606263 0.571750 0.982607 0.063 Uiso 1 1 calc R U . . .
C79 C 0.1022(11) 0.4724(11) 0.8599(11) 0.080(4) Uani 1 1 d . U . . .
C80 C 0.7567(8) 0.1477(5) 0.3076(6) 0.071(3) Uani 1 1 d G U . . .
C81 C 0.7188(9) 0.0950(6) 0.3477(5) 0.079(4) Uani 1 1 d G U . . .
H81 H 0.696765 0.102265 0.396240 0.094 Uiso 1 1 calc R U . . .
C82 C 0.7131(9) 0.0316(5) 0.3169(6) 0.081(4) Uani 1 1 d G U . . .
H82 H 0.687183 -0.004429 0.344373 0.097 Uiso 1 1 calc R U . . .
C83 C 0.7453(9) 0.0209(5) 0.2460(6) 0.088(4) Uani 1 1 d G U . . .
C84 C 0.7833(9) 0.0737(6) 0.2058(5) 0.090(4) Uani 1 1 d G U . . .
H84 H 0.805286 0.066373 0.157291 0.108 Uiso 1 1 calc R U . . .
C85 C 0.7889(9) 0.1370(5) 0.2366(6) 0.082(4) Uani 1 1 d G U . . .
H85 H 0.814868 0.173069 0.209156 0.099 Uiso 1 1 calc R U . . .
C86 C 0.3412(10) 0.4725(8) 0.1575(7) 0.055(3) Uani 1 1 d . U . . .
H86 H 0.291192 0.449947 0.171640 0.066 Uiso 1 1 calc R U . . .
C87 C 0.7014(9) 0.7687(8) 0.3728(8) 0.058(3) Uani 1 1 d . U . . .
C88 C 0.2605(11) 0.8654(9) 0.4702(10) 0.069(3) Uani 1 1 d . U . . .
H88 H 0.304716 0.893785 0.472664 0.083 Uiso 1 1 calc R U . . .
C89 C 0.6047(9) 0.6658(7) 0.6848(8) 0.058(3) Uani 1 1 d . U . . .
H89 H 0.562813 0.655212 0.657754 0.069 Uiso 1 1 calc R U . . .
C90 C 0.7817(12) 0.6633(11) 0.4177(10) 0.076(4) Uani 1 1 d . U . . .
H90 H 0.786318 0.615121 0.431964 0.092 Uiso 1 1 calc R U . . .
C91 C 0.2537(11) 0.4769(10) 0.8580(9) 0.070(3) Uani 1 1 d . U . . .
H91 H 0.301650 0.471089 0.882777 0.084 Uiso 1 1 calc R U . . .
C92 C 0.6550(13) 0.8074(9) 0.1221(9) 0.074(4) Uani 1 1 d . U . . .
H92 H 0.623227 0.834936 0.159902 0.089 Uiso 1 1 calc R U . . .
C93 C 0.7478(10) 0.5121(9) 0.8535(9) 0.067(3) Uani 1 1 d . U . . .
H93 H 0.806948 0.494775 0.841107 0.081 Uiso 1 1 calc R U . . .
C94 C 0.2886(11) 0.6671(9) 0.9298(9) 0.069(3) Uani 1 1 d . U . . .
H94 H 0.316841 0.620242 0.926039 0.083 Uiso 1 1 calc R U . . .
C95 C 1.0556(12) 0.1289(13) 0.5412(15) 0.098(6) Uani 1 1 d . U . . .
H95A H 1.098720 0.133888 0.499414 0.147 Uiso 1 1 calc R U . . .
H95B H 1.051169 0.078815 0.551066 0.147 Uiso 1 1 calc R U . . .
H95C H 1.072721 0.149804 0.581827 0.147 Uiso 1 1 calc R U . . .
C96 C 0.7432(13) 0.7039(10) 0.0814(9) 0.080(4) Uani 1 1 d . U . . .
H96 H 0.774399 0.659738 0.091158 0.096 Uiso 1 1 calc R U . . .
C97 C 0.2314(12) 0.7721(9) 0.8759(9) 0.072(4) Uani 1 1 d . U . . .
H97 H 0.216727 0.797740 0.835150 0.086 Uiso 1 1 calc R U . . .
C98 C 0.7903(12) 0.9838(9) 0.5306(13) 0.081(5) Uani 1 1 d . U . . .
H98A H 0.793714 1.013687 0.487878 0.122 Uiso 1 1 calc R U . . .
H98B H 0.847520 0.959131 0.534690 0.122 Uiso 1 1 calc R U . . .
H98C H 0.769495 1.013173 0.572072 0.122 Uiso 1 1 calc R U . . .
C99 C 0.2953(13) 0.0449(10) 0.4816(13) 0.083(5) Uani 1 1 d . U . . .
H99A H 0.257977 0.042904 0.527273 0.125 Uiso 1 1 calc R U . . .
H99B H 0.331818 -0.000233 0.473236 0.125 Uiso 1 1 calc R U . . .
H99C H 0.259874 0.054613 0.444002 0.125 Uiso 1 1 calc R U . . .
C100 C 0.4759(14) 0.2744(10) 1.0287(10) 0.081(4) Uani 1 1 d . U . . .
C101 C 0.1810(12) 0.8957(10) 0.4638(11) 0.079(4) Uani 1 1 d . U . . .
H101 H 0.171468 0.945693 0.463057 0.095 Uiso 1 1 calc R U . . .
C102 C 0.7796(12) 0.5389(11) 0.9716(11) 0.078(5) Uani 1 1 d . U . . .
H10A H 0.748591 0.559398 1.015867 0.117 Uiso 1 1 calc R U . . .
H10B H 0.824999 0.567439 0.952085 0.117 Uiso 1 1 calc R U . . .
H10C H 0.805494 0.490807 0.980798 0.117 Uiso 1 1 calc R U . . .
C103 C 0.1353(12) 0.7902(11) 0.4523(11) 0.078(4) Uani 1 1 d . U . . .
H103 H 0.092061 0.763220 0.443420 0.093 Uiso 1 1 calc R U . . .
C104 C 0.8498(14) 0.6656(16) 0.6628(18) 0.124(8) Uani 1 1 d . U . . .
H10D H 0.858740 0.639930 0.618511 0.185 Uiso 1 1 calc R U . . .
H10E H 0.884053 0.639872 0.696104 0.185 Uiso 1 1 calc R U . . .
H10F H 0.867692 0.712573 0.653518 0.185 Uiso 1 1 calc R U . . .
C105 C 0.4536(9) 0.8975(5) 0.2890(6) 0.075(4) Uani 1 1 d G U . . .
C106 C 0.4572(9) 0.9079(6) 0.2165(6) 0.085(4) Uani 1 1 d G U . . .
H106 H 0.445655 0.871529 0.188350 0.102 Uiso 1 1 calc R U . . .
C107 C 0.4776(10) 0.9713(7) 0.1853(5) 0.096(5) Uani 1 1 d G U . . .
H107 H 0.480017 0.978398 0.135742 0.116 Uiso 1 1 calc R U . . .
C108 C 0.4945(10) 1.0245(6) 0.2265(7) 0.105(5) Uani 1 1 d G U . . .
C109 C 0.4909(10) 1.0141(5) 0.2990(7) 0.086(4) Uani 1 1 d G U . . .
H109 H 0.502452 1.050463 0.327161 0.104 Uiso 1 1 calc R U . . .
C110 C 0.4705(9) 0.9507(6) 0.3302(5) 0.079(4) Uani 1 1 d G U . . .
H110 H 0.468090 0.943594 0.379771 0.094 Uiso 1 1 calc R U . . .
C111 C 0.9897(14) 0.4462(11) 0.4490(13) 0.091(5) Uani 1 1 d . U . . .
H11A H 0.995671 0.406823 0.482775 0.136 Uiso 1 1 calc R U . . .
H11B H 0.960462 0.488334 0.474014 0.136 Uiso 1 1 calc R U . . .
H11C H 1.046913 0.455192 0.425717 0.136 Uiso 1 1 calc R U . . .
C112 C 0.7750(10) 0.8014(11) 0.3715(10) 0.074(4) Uani 1 1 d . U . . .
H112 H 0.774992 0.849001 0.355691 0.089 Uiso 1 1 calc R U . . .
C113 C 0.5328(14) 0.2548(9) 0.9063(10) 0.079(4) Uani 1 1 d . U . . .
H113 H 0.556514 0.220985 0.871279 0.095 Uiso 1 1 calc R U . . .
C114 C 0.5809(8) 0.6886(7) 0.7533(8) 0.053(3) Uani 1 1 d . U . . .
C115 C 0.4758(13) 0.3501(10) 1.0126(9) 0.077(4) Uani 1 1 d . U . . .
H115 H 0.456531 0.384127 1.048215 0.092 Uiso 1 1 calc R U . . .
C116 C 0.2783(8) 0.7942(8) 0.4730(8) 0.052(3) Uani 1 1 d . U . . .
C117 C 0.2624(13) 0.6971(11) 0.9934(10) 0.084(4) Uani 1 1 d . U . . .
H117 H 0.273801 0.669220 1.033763 0.101 Uiso 1 1 calc R U . . .
C118 C 0.7308(10) 0.6941(9) 0.7620(10) 0.069(3) Uani 1 1 d . U . . .
H118 H 0.773075 0.703977 0.789034 0.083 Uiso 1 1 calc R U . . .
C119 C 0.3285(6) 0.2949(7) 0.3273(8) 0.097(4) Uani 1 1 d DG U . . .
H119 H 0.282008 0.274052 0.314748 0.116 Uiso 1 1 calc R U . . .
C120 C 0.4108(7) 0.2579(6) 0.3186(7) 0.086(4) Uani 1 1 d G U . . .
H120 H 0.420575 0.211815 0.300109 0.103 Uiso 1 1 calc R U . . .
C121 C 0.4789(5) 0.2885(6) 0.3371(6) 0.068(3) Uani 1 1 d G U . . .
C122 C 0.4647(6) 0.3560(6) 0.3642(6) 0.068(3) Uani 1 1 d G U . . .
H122 H 0.511184 0.376819 0.376772 0.082 Uiso 1 1 calc R U . . .
C123 C 0.3824(7) 0.3929(5) 0.3729(7) 0.081(4) Uani 1 1 d DG U . . .
H123 H 0.372618 0.439057 0.391412 0.097 Uiso 1 1 calc R U . . .
C124 C 0.3143(5) 0.3624(7) 0.3545(8) 0.099(5) Uani 1 1 d DG U . . .
C125 C 0.2546(9) 0.3116(8) 0.7343(10) 0.064(3) Uani 1 1 d . U . . .
H125 H 0.238277 0.291756 0.779749 0.076 Uiso 1 1 calc R U . . .
C126 C 0.2169(12) 0.3419(10) 0.6212(11) 0.076(4) Uani 1 1 d . U . . .
C127 C 0.1995(11) 0.3158(9) 0.6834(11) 0.074(4) Uani 1 1 d . U . . .
H127 H 0.145859 0.298156 0.695915 0.089 Uiso 1 1 calc R U . . .
C128 C 0.1512(14) 0.3403(12) 0.5665(14) 0.098(6) Uani 1 1 d . U . . .
H12A H 0.168874 0.299049 0.536565 0.147 Uiso 1 1 calc R U . . .
H12B H 0.150938 0.383185 0.537040 0.147 Uiso 1 1 calc R U . . .
H12C H 0.093244 0.337710 0.592416 0.147 Uiso 1 1 calc R U . . .
C129 C 0.0939(15) 0.5592(13) 0.5670(15) 0.106(7) Uani 1 1 d . U . . .
H12D H 0.046697 0.549019 0.603880 0.160 Uiso 1 1 calc R U . . .
H12E H 0.134574 0.516374 0.557147 0.160 Uiso 1 1 calc R U . . .
H12F H 0.070622 0.575435 0.523940 0.160 Uiso 1 1 calc R U . . .
C130 C 0.6682(15) 0.8357(11) 0.0565(10) 0.086(4) Uani 1 1 d . U . . .
H130 H 0.643222 0.882705 0.049436 0.104 Uiso 1 1 calc R U . . .
C131 C 0.1719(11) 0.4670(11) 0.8921(10) 0.078(4) Uani 1 1 d . U . . .
H131 H 0.165142 0.455736 0.941122 0.093 Uiso 1 1 calc R U . . .
C132 C 0.2566(17) 1.1102(11) 0.7476(15) 0.111(7) Uani 1 1 d . U . . .
H13A H 0.289773 1.147586 0.726976 0.166 Uiso 1 1 calc R U . . .
H13B H 0.242497 1.116035 0.798838 0.166 Uiso 1 1 calc R U . . .
H13C H 0.203351 1.112787 0.727159 0.166 Uiso 1 1 calc R U . . .
C133 C 0.5904(17) -0.0768(10) 0.7895(12) 0.093(5) Uani 1 1 d . U . . .
H13D H 0.545298 -0.106416 0.786410 0.139 Uiso 1 1 calc R U . . .
H13E H 0.597878 -0.073407 0.839003 0.139 Uiso 1 1 calc R U . . .
H13F H 0.644645 -0.097722 0.762127 0.139 Uiso 1 1 calc R U . . .
C134 C 0.9250(17) 0.4479(15) 0.6749(15) 0.112(7) Uani 1 1 d . U . . .
H13G H 0.948934 0.457635 0.625736 0.168 Uiso 1 1 calc R U . . .
H13H H 0.971235 0.426719 0.700328 0.168 Uiso 1 1 calc R U . . .
H13I H 0.897635 0.491954 0.697370 0.168 Uiso 1 1 calc R U . . .
C135 C 0.2172(11) 0.7552(10) 0.4585(10) 0.071(3) Uani 1 1 d . U . . .
H135 H 0.229828 0.705736 0.452763 0.085 Uiso 1 1 calc R U . . .
C136 C 0.8199(6) 0.1657(5) 0.5115(7) 0.080(4) Uani 1 1 d G U . . .
H136 H 0.774336 0.140403 0.504398 0.096 Uiso 1 1 calc R U . . .
C137 C 0.9007(7) 0.1298(4) 0.5170(8) 0.088(4) Uani 1 1 d G U . . .
H137 H 0.910411 0.080027 0.513644 0.106 Uiso 1 1 calc R U . . .
C138 C 0.9673(5) 0.1669(5) 0.5275(8) 0.081(4) Uani 1 1 d G U . . .
C139 C 0.9531(5) 0.2398(5) 0.5324(7) 0.068(3) Uani 1 1 d G U . . .
H139 H 0.998570 0.265068 0.539522 0.082 Uiso 1 1 calc R U . . .
C140 C 0.8722(6) 0.2756(4) 0.5269(6) 0.058(3) Uani 1 1 d G U . . .
H140 H 0.862496 0.325446 0.530275 0.070 Uiso 1 1 calc R U . . .
C141 C 0.8056(5) 0.2386(5) 0.5165(6) 0.054(3) Uani 1 1 d G U . . .
C142 C 0.1502(16) 0.6076(17) 0.3247(18) 0.120(8) Uani 1 1 d . U . . .
H14A H 0.116273 0.648504 0.349009 0.181 Uiso 1 1 d R U . . .
H14B H 0.154533 0.567734 0.358109 0.181 Uiso 1 1 d R U . . .
H14C H 0.122133 0.595104 0.285759 0.181 Uiso 1 1 d R U . . .
C143 C 0.7151(15) 0.8012(12) -0.0002(11) 0.088(4) Uani 1 1 d . U . . .
C144 C 0.7531(11) 0.6728(10) 0.6950(12) 0.080(4) Uani 1 1 d . U . . .
C145 C 0.4499(18) 0.2549(13) 1.1076(11) 0.106(6) Uani 1 1 d . U . . .
H14D H 0.500865 0.250272 1.131412 0.159 Uiso 1 1 calc R U . . .
H14E H 0.425693 0.210239 1.111422 0.159 Uiso 1 1 calc R U . . .
H14F H 0.406878 0.292053 1.130017 0.159 Uiso 1 1 calc R U . . .
C146 C 0.7810(18) 0.2686(15) -0.0924(11) 0.115(7) Uani 1 1 d . U . . .
H14G H 0.739128 0.279583 -0.125135 0.172 Uiso 1 1 calc R U . . .
H14H H 0.802231 0.218188 -0.094210 0.172 Uiso 1 1 calc R U . . .
H14I H 0.829244 0.295835 -0.106066 0.172 Uiso 1 1 calc R U . . .
C147 C 0.1115(12) 0.4933(10) 0.7901(11) 0.077(4) Uani 1 1 d . U . . .
H147 H 0.062101 0.503760 0.767372 0.092 Uiso 1 1 calc R U . . .
C148 C 0.4968(16) 0.2332(11) 0.9755(11) 0.092(4) Uani 1 1 d . U . . .
H148 H 0.487619 0.185314 0.982800 0.110 Uiso 1 1 calc R U . . .
C149 C 0.7828(8) 0.4179(4) 0.6500(6) 0.078(4) Uani 1 1 d G U . . .
H149 H 0.771651 0.463693 0.630086 0.093 Uiso 1 1 calc R U . . .
C150 C 0.7227(6) 0.3709(5) 0.6527(6) 0.066(3) Uani 1 1 d G U . . .
H150 H 0.670413 0.384486 0.634566 0.080 Uiso 1 1 calc R U . . .
C151 C 0.7390(6) 0.3039(5) 0.6819(6) 0.058(3) Uani 1 1 d G U . . .
C152 C 0.8155(7) 0.2840(5) 0.7084(6) 0.074(4) Uani 1 1 d G U . . .
H152 H 0.826695 0.238199 0.728397 0.089 Uiso 1 1 calc R U . . .
C153 C 0.8757(6) 0.3310(7) 0.7058(7) 0.084(4) Uani 1 1 d G U . . .
H153 H 0.927933 0.317405 0.723918 0.101 Uiso 1 1 calc R U . . .
C154 C 0.8593(7) 0.3980(6) 0.6766(7) 0.084(4) Uani 1 1 d G U . . .
C155 C 0.8469(11) 0.7659(12) 0.3926(11) 0.081(4) Uani 1 1 d . U . . .
H155 H 0.896556 0.789321 0.389510 0.097 Uiso 1 1 calc R U . . .
C156 C 0.2241(9) 0.4033(13) 0.3612(17) 0.142(9) Uani 1 1 d D U . . .
H15A H 0.211336 0.418806 0.314286 0.213 Uiso 1 1 calc R U . . .
H15B H 0.221169 0.444513 0.390717 0.213 Uiso 1 1 calc R U . . .
H15C H 0.181811 0.372933 0.383087 0.213 Uiso 1 1 calc R U . . .
C157 C 0.1901(19) 0.7922(16) 1.0817(13) 0.118(7) Uani 1 1 d . U . . .
H15D H 0.135135 0.775598 1.100996 0.177 Uiso 1 1 calc R U . . .
H15E H 0.182482 0.843780 1.079556 0.177 Uiso 1 1 calc R U . . .
H15F H 0.233038 0.775633 1.112220 0.177 Uiso 1 1 calc R U . . .
C158 C 0.2091(13) 0.8029(11) 0.9418(10) 0.084(4) Uani 1 1 d . U . . .
H158 H 0.185472 0.851031 0.945079 0.101 Uiso 1 1 calc R U . . .
C159 C 0.0120(14) 0.4543(16) 0.8986(15) 0.111(7) Uani 1 1 d . U . . .
H15G H -0.010780 0.422543 0.869409 0.167 Uiso 1 1 calc R U . . .
H15H H -0.028085 0.497734 0.906156 0.167 Uiso 1 1 calc R U . . .
H15I H 0.018967 0.431327 0.944258 0.167 Uiso 1 1 calc R U . . .
C160 C 0.7545(15) 0.7324(12) 0.0140(11) 0.095(4) Uani 1 1 d . U . . .
H160 H 0.789013 0.705770 -0.023291 0.114 Uiso 1 1 calc R U . . .
C161 C 0.9350(15) 0.6599(16) 0.4448(16) 0.119(7) Uani 1 1 d . U . . .
H16A H 0.934584 0.671838 0.494109 0.179 Uiso 1 1 calc R U . . .
H16B H 0.986935 0.673704 0.415799 0.179 Uiso 1 1 calc R U . . .
H16C H 0.934698 0.609020 0.441416 0.179 Uiso 1 1 calc R U . . .
C162 C 0.7311(19) -0.0492(12) 0.2118(14) 0.113(7) Uani 1 1 d . U . . .
H16D H 0.736349 -0.088139 0.246174 0.169 Uiso 1 1 calc R U . . .
H16E H 0.774624 -0.059208 0.169993 0.169 Uiso 1 1 calc R U . . .
H16F H 0.673624 -0.044015 0.198092 0.169 Uiso 1 1 calc R U . . .
C163 C 0.2216(14) 0.7626(11) 1.0051(10) 0.084(4) Uani 1 1 d . U . . .
C164 C 0.3572(9) 0.4995(8) 0.0894(8) 0.053(3) Uani 1 1 d . U . . .
C165 C 0.719(2) 0.8323(16) -0.0770(14) 0.124(8) Uani 1 1 d . U . . .
H16G H 0.661051 0.844099 -0.088275 0.186 Uiso 1 1 calc R U . . .
H16H H 0.752122 0.797535 -0.110331 0.186 Uiso 1 1 calc R U . . .
H16I H 0.748066 0.874963 -0.080493 0.186 Uiso 1 1 calc R U . . .
C166 C 0.0304(15) 0.9066(16) 0.4515(18) 0.118(8) Uani 1 1 d . U . . .
H16J H 0.018441 0.943083 0.487495 0.177 Uiso 1 1 calc R U . . .
H16K H -0.016118 0.876894 0.458051 0.177 Uiso 1 1 calc R U . . .
H16L H 0.034193 0.928898 0.404489 0.177 Uiso 1 1 calc R U . . .
C167 C 0.520(2) 1.0966(15) 0.1937(18) 0.135(9) Uani 1 1 d . U . . .
H16M H 0.558780 1.088122 0.148900 0.202 Uiso 1 1 calc R U . . .
H16N H 0.549445 1.119049 0.226473 0.202 Uiso 1 1 calc R U . . .
H16O H 0.468214 1.127423 0.185313 0.202 Uiso 1 1 calc R U . . .
C168 C 1.0683(13) 0.5673(16) 0.1062(17) 0.116(7) Uani 1 1 d . U . . .
H16P H 1.075972 0.617205 0.101294 0.174 Uiso 1 1 calc R U . . .
H16Q H 1.071129 0.547559 0.059364 0.174 Uiso 1 1 calc R U . . .
H16R H 1.113852 0.541928 0.129998 0.174 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni9 Ni10 2.908(2) . ?
Ni9 S19 2.203(4) . ?
Ni9 S20 2.200(4) . ?
Ni9 S22 2.211(4) . ?
Ni9 S21 2.200(4) . ?
Ni7 Ni8 2.907(2) . ?
Ni7 Ni6 2.930(2) . ?
Ni7 S18 2.217(3) . ?
Ni7 S17 2.216(3) . ?
Ni7 S16 2.206(3) . ?
Ni7 S15 2.207(3) . ?
Ni4 Ni5 2.919(2) . ?
Ni4 Ni3 2.891(2) . ?
Ni4 S10 2.193(4) . ?
Ni4 S9 2.220(3) . ?
Ni4 S12 2.225(3) . ?
Ni4 S11 2.196(4) . ?
Ni8 S18 2.220(3) . ?
Ni8 S17 2.201(3) . ?
Ni8 S19 2.208(3) . ?
Ni8 S20 2.200(4) . ?
Ni11 Ni10 2.914(2) . ?
Ni11 S2 2.192(3) . ?
Ni11 S23 2.199(3) . ?
Ni11 S1 2.203(4) . ?
Ni11 S24 2.210(4) . ?
Ni6 S16 2.203(3) . ?
Ni6 S15 2.212(3) . ?
Ni6 S14 2.196(3) . ?
Ni6 S13 2.202(3) . ?
Ni12 Ni1 2.894(2) . ?
Ni12 S2 2.199(4) . ?
Ni12 S1 2.193(3) . ?
Ni12 S4 2.197(3) . ?
Ni12 S3 2.222(4) . ?
Ni5 S14 2.208(3) . ?
Ni5 S12 2.208(3) . ?
Ni5 S13 2.196(3) . ?
Ni5 S11 2.206(3) . ?
Ni10 S23 2.214(4) . ?
Ni10 S24 2.216(4) . ?
Ni10 S22 2.209(4) . ?
Ni10 S21 2.219(4) . ?
Ni1 Ni2 2.879(2) . ?
Ni1 S4 2.196(4) . ?
Ni1 S3 2.217(4) . ?
Ni1 S5 2.210(4) . ?
Ni1 S6 2.228(4) . ?
Ni3 S10 2.205(3) . ?
Ni3 S7 2.200(3) . ?
Ni3 S9 2.220(4) . ?
Ni3 S8 2.201(4) . ?
Ni2 S7 2.195(4) . ?
Ni2 S8 2.209(4) . ?
Ni2 S5 2.204(4) . ?
Ni2 S6 2.183(4) . ?
S10 C67 1.774(8) . ?
S18 C72 1.781(7) . ?
S2 C24 1.790(14) . ?
S17 C151 1.801(8) . ?
S23 C30 1.778(8) . ?
S16 C49 1.761(13) . ?
S15 C21 1.782(14) . ?
S14 C1 1.795(13) . ?
S19 C141 1.771(8) . ?
S7 C12 1.771(12) . ?
S1 C43 1.781(8) . ?
S9 C37 1.820(8) . ?
S8 C116 1.792(14) . ?
S24 C14 1.790(8) . ?
S20 C2 1.785(7) . ?
S4 C55 1.795(8) . ?
S3 C26 1.802(15) . ?
S22 C121 1.775(9) . ?
S12 C13 1.792(15) . ?
S13 C10 1.789(13) . ?
S11 C114 1.792(13) . ?
S21 C80 1.849(9) . ?
S5 C87 1.749(17) . ?
S6 C105 1.846(10) . ?
C1 C53 1.36(2) . ?
C1 C91 1.39(2) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C99 1.548(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C11 1.38(2) . ?
C8 C29 1.34(2) . ?
C9 H9 0.9500 . ?
C9 C89 1.42(2) . ?
C9 C144 1.36(3) . ?
C10 C28 1.396(19) . ?
C10 C51 1.323(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.417(18) . ?
C12 C25 1.364(19) . ?
C13 C94 1.41(2) . ?
C13 C97 1.33(2) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 C146 1.53(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C24 1.357(19) . ?
C20 C86 1.41(2) . ?
C21 C61 1.33(2) . ?
C21 C113 1.40(2) . ?
C22 C78 1.39(2) . ?
C22 C93 1.35(2) . ?
C22 C102 1.53(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(19) . ?
C23 C36 1.42(2) . ?
C25 H25 0.9500 . ?
C25 C63 1.37(2) . ?
C26 C92 1.38(2) . ?
C26 C96 1.36(2) . ?
C27 H27 0.9500 . ?
C27 C52 1.44(2) . ?
C27 C126 1.36(3) . ?
C28 H28 0.9500 . ?
C28 C78 1.327(19) . ?
C29 C63 1.41(2) . ?
C29 C98 1.53(2) . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 C111 1.59(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C164 1.36(2) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C40 C132 1.559(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C46 C168 1.59(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C49 C52 1.40(2) . ?
C49 C125 1.381(19) . ?
C50 H50 0.9500 . ?
C50 C87 1.44(2) . ?
C50 C90 1.40(2) . ?
C51 H51 0.9500 . ?
C51 C93 1.44(2) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C147 1.43(2) . ?
C54 H54 0.9500 . ?
C54 C114 1.35(2) . ?
C54 C118 1.42(2) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C58 C142 1.53(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C115 1.35(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C164 1.49(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C64 C129 1.60(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C70 C90 1.39(3) . ?
C70 C155 1.31(3) . ?
C70 C161 1.61(3) . ?
C71 C101 1.33(3) . ?
C71 C103 1.38(3) . ?
C71 C166 1.51(3) . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C75 C133 1.52(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C131 1.34(3) . ?
C79 C147 1.37(3) . ?
C79 C159 1.58(3) . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C81 H81 0.9500 . ?
C81 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C83 C162 1.57(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C86 C164 1.39(2) . ?
C87 C112 1.39(2) . ?
C88 H88 0.9500 . ?
C88 C101 1.34(2) . ?
C88 C116 1.36(2) . ?
C89 H89 0.9500 . ?
C89 C114 1.38(2) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C91 C131 1.39(2) . ?
C92 H92 0.9500 . ?
C92 C130 1.35(2) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C94 C117 1.35(2) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C138 1.55(2) . ?
C96 H96 0.9500 . ?
C96 C160 1.38(3) . ?
C97 H97 0.9500 . ?
C97 C158 1.39(3) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C115 1.47(3) . ?
C100 C145 1.55(3) . ?
C100 C148 1.29(3) . ?
C101 H101 0.9500 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H103 0.9500 . ?
C103 C135 1.40(2) . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C104 C144 1.55(3) . ?
C105 C106 1.3900 . ?
C105 C110 1.3900 . ?
C106 H106 0.9500 . ?
C106 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C108 C109 1.3900 . ?
C108 C167 1.57(3) . ?
C109 H109 0.9500 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H112 0.9500 . ?
C112 C155 1.36(3) . ?
C113 H113 0.9500 . ?
C113 C148 1.43(3) . ?
C115 H115 0.9500 . ?
C116 C135 1.37(2) . ?
C117 H117 0.9500 . ?
C117 C163 1.34(3) . ?
C118 H118 0.9500 . ?
C118 C144 1.34(3) . ?
C119 H119 0.9500 . ?
C119 C120 1.3900 . ?
C119 C124 1.3900 . ?
C120 H120 0.9500 . ?
C120 C121 1.3900 . ?
C121 C122 1.3900 . ?
C122 H122 0.9500 . ?
C122 C123 1.3900 . ?
C123 H123 0.9500 . ?
C123 C124 1.3900 . ?
C124 C156 1.528(7) . ?
C125 H125 0.9500 . ?
C125 C127 1.40(2) . ?
C126 C127 1.28(3) . ?
C126 C128 1.59(3) . ?
C127 H127 0.9500 . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 0.9800 . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C130 H130 0.9500 . ?
C130 C143 1.36(3) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C134 C154 1.50(2) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C136 C137 1.3900 . ?
C136 C141 1.3900 . ?
C137 H137 0.9500 . ?
C137 C138 1.3900 . ?
C138 C139 1.3900 . ?
C139 H139 0.9500 . ?
C139 C140 1.3900 . ?
C140 H140 0.9500 . ?
C140 C141 1.3900 . ?
C142 H14A 0.9799 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9799 . ?
C143 C160 1.42(3) . ?
C143 C165 1.56(3) . ?
C145 H14D 0.9800 . ?
C145 H14E 0.9800 . ?
C145 H14F 0.9800 . ?
C146 H14G 0.9800 . ?
C146 H14H 0.9800 . ?
C146 H14I 0.9800 . ?
C147 H147 0.9500 . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
C149 C150 1.3900 . ?
C149 C154 1.3900 . ?
C150 H150 0.9500 . ?
C150 C151 1.3900 . ?
C151 C152 1.3900 . ?
C152 H152 0.9500 . ?
C152 C153 1.3900 . ?
C153 H153 0.9500 . ?
C153 C154 1.3900 . ?
C155 H155 0.9500 . ?
C156 H15A 0.9800 . ?
C156 H15B 0.9800 . ?
C156 H15C 0.9800 . ?
C157 H15D 0.9800 . ?
C157 H15E 0.9800 . ?
C157 H15F 0.9800 . ?
C157 C163 1.58(3) . ?
C158 H158 0.9500 . ?
C158 C163 1.44(3) . ?
C159 H15G 0.9800 . ?
C159 H15H 0.9800 . ?
C159 H15I 0.9800 . ?
C160 H160 0.9500 . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C165 H16G 0.9800 . ?
C165 H16H 0.9800 . ?
C165 H16I 0.9800 . ?
C166 H16J 0.9800 . ?
C166 H16K 0.9800 . ?
C166 H16L 0.9800 . ?
C167 H16M 0.9800 . ?
C167 H16N 0.9800 . ?
C167 H16O 0.9800 . ?
C168 H16P 0.9800 . ?
C168 H16Q 0.9800 . ?
C168 H16R 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S19 Ni9 Ni10 125.37(11) . . ?
S19 Ni9 S22 170.60(15) . . ?
S20 Ni9 Ni10 131.71(11) . . ?
S20 Ni9 S19 81.06(13) . . ?
S20 Ni9 S22 98.24(14) . . ?
S20 Ni9 S21 178.31(16) . . ?
S22 Ni9 Ni10 48.83(10) . . ?
S21 Ni9 Ni10 49.13(10) . . ?
S21 Ni9 S19 97.28(15) . . ?
S21 Ni9 S22 83.34(15) . . ?
Ni8 Ni7 Ni6 122.77(7) . . ?
S18 Ni7 Ni8 49.13(9) . . ?
S18 Ni7 Ni6 131.90(10) . . ?
S17 Ni7 Ni8 48.62(9) . . ?
S17 Ni7 Ni6 130.56(11) . . ?
S17 Ni7 S18 82.83(12) . . ?
S16 Ni7 Ni8 129.61(11) . . ?
S16 Ni7 Ni6 48.31(9) . . ?
S16 Ni7 S18 96.81(13) . . ?
S16 Ni7 S17 177.67(15) . . ?
S16 Ni7 S15 83.10(13) . . ?
S15 Ni7 Ni8 131.50(11) . . ?
S15 Ni7 Ni6 48.55(9) . . ?
S15 Ni7 S18 179.15(15) . . ?
S15 Ni7 S17 97.29(13) . . ?
Ni3 Ni4 Ni5 122.52(7) . . ?
S10 Ni4 Ni5 128.57(11) . . ?
S10 Ni4 Ni3 49.09(9) . . ?
S10 Ni4 S9 83.50(12) . . ?
S10 Ni4 S12 96.46(13) . . ?
S10 Ni4 S11 176.11(15) . . ?
S9 Ni4 Ni5 133.33(11) . . ?
S9 Ni4 Ni3 49.37(9) . . ?
S9 Ni4 S12 177.22(15) . . ?
S12 Ni4 Ni5 48.56(9) . . ?
S12 Ni4 Ni3 132.35(12) . . ?
S11 Ni4 Ni5 48.61(9) . . ?
S11 Ni4 Ni3 128.90(11) . . ?
S11 Ni4 S9 97.17(13) . . ?
S11 Ni4 S12 83.06(13) . . ?
S18 Ni8 Ni7 49.02(9) . . ?
S17 Ni8 Ni7 49.06(9) . . ?
S17 Ni8 S18 83.08(13) . . ?
S17 Ni8 S19 101.51(14) . . ?
S19 Ni8 Ni7 132.80(11) . . ?
S19 Ni8 S18 174.81(14) . . ?
S20 Ni8 Ni7 122.32(11) . . ?
S20 Ni8 S18 94.11(13) . . ?
S20 Ni8 S17 169.76(14) . . ?
S20 Ni8 S19 80.95(13) . . ?
S2 Ni11 Ni10 125.60(11) . . ?
S2 Ni11 S23 172.39(15) . . ?
S2 Ni11 S1 80.96(13) . . ?
S2 Ni11 S24 95.67(14) . . ?
S23 Ni11 Ni10 48.89(10) . . ?
S23 Ni11 S1 99.46(14) . . ?
S23 Ni11 S24 83.56(14) . . ?
S1 Ni11 Ni10 131.52(11) . . ?
S1 Ni11 S24 175.84(15) . . ?
S24 Ni11 Ni10 48.93(10) . . ?
S16 Ni6 Ni7 48.40(9) . . ?
S16 Ni6 S15 83.06(13) . . ?
S15 Ni6 Ni7 48.39(9) . . ?
S14 Ni6 Ni7 131.95(11) . . ?
S14 Ni6 S16 99.95(13) . . ?
S14 Ni6 S15 175.70(14) . . ?
S14 Ni6 S13 80.80(12) . . ?
S13 Ni6 Ni7 126.19(11) . . ?
S13 Ni6 S16 172.79(15) . . ?
S13 Ni6 S15 95.83(13) . . ?
S2 Ni12 Ni1 129.36(11) . . ?
S2 Ni12 S3 172.52(15) . . ?
S1 Ni12 Ni1 124.72(12) . . ?
S1 Ni12 S2 81.02(13) . . ?
S1 Ni12 S4 172.56(16) . . ?
S1 Ni12 S3 94.33(14) . . ?
S4 Ni12 Ni1 48.79(10) . . ?
S4 Ni12 S2 100.75(14) . . ?
S4 Ni12 S3 83.14(14) . . ?
S3 Ni12 Ni1 49.23(9) . . ?
S14 Ni5 Ni4 124.82(11) . . ?
S12 Ni5 Ni4 49.07(9) . . ?
S12 Ni5 S14 95.11(13) . . ?
S13 Ni5 Ni4 130.26(11) . . ?
S13 Ni5 S14 80.69(12) . . ?
S13 Ni5 S12 173.85(15) . . ?
S13 Ni5 S11 100.24(13) . . ?
S11 Ni5 Ni4 48.32(9) . . ?
S11 Ni5 S14 171.25(15) . . ?
S11 Ni5 S12 83.24(13) . . ?
Ni9 Ni10 Ni11 122.60(7) . . ?
S23 Ni10 Ni9 127.72(12) . . ?
S23 Ni10 Ni11 48.46(9) . . ?
S23 Ni10 S24 83.07(14) . . ?
S23 Ni10 S21 97.79(14) . . ?
S24 Ni10 Ni9 133.65(12) . . ?
S24 Ni10 Ni11 48.74(10) . . ?
S24 Ni10 S21 175.84(16) . . ?
S22 Ni10 Ni9 48.88(10) . . ?
S22 Ni10 Ni11 127.40(12) . . ?
S22 Ni10 S23 173.91(16) . . ?
S22 Ni10 S24 96.65(15) . . ?
S22 Ni10 S21 82.93(14) . . ?
S21 Ni10 Ni9 48.56(10) . . ?
S21 Ni10 Ni11 134.43(13) . . ?
Ni2 Ni1 Ni12 123.76(8) . . ?
S4 Ni1 Ni12 48.81(9) . . ?
S4 Ni1 Ni2 130.78(12) . . ?
S4 Ni1 S3 83.27(14) . . ?
S4 Ni1 S5 178.34(16) . . ?
S4 Ni1 S6 97.97(15) . . ?
S3 Ni1 Ni12 49.39(10) . . ?
S3 Ni1 Ni2 132.36(12) . . ?
S3 Ni1 S6 176.76(17) . . ?
S5 Ni1 Ni12 129.58(12) . . ?
S5 Ni1 Ni2 49.21(10) . . ?
S5 Ni1 S3 95.74(14) . . ?
S5 Ni1 S6 83.08(15) . . ?
S6 Ni1 Ni12 133.46(14) . . ?
S6 Ni1 Ni2 48.60(11) . . ?
S10 Ni3 Ni4 48.71(9) . . ?
S10 Ni3 S9 83.21(13) . . ?
S7 Ni3 Ni4 123.62(12) . . ?
S7 Ni3 S10 169.88(14) . . ?
S7 Ni3 S9 95.50(13) . . ?
S7 Ni3 S8 81.07(14) . . ?
S9 Ni3 Ni4 49.37(9) . . ?
S8 Ni3 Ni4 132.03(12) . . ?
S8 Ni3 S10 99.99(13) . . ?
S8 Ni3 S9 176.42(14) . . ?
S7 Ni2 Ni1 131.29(11) . . ?
S7 Ni2 S8 81.00(14) . . ?
S7 Ni2 S5 98.75(15) . . ?
S8 Ni2 Ni1 124.12(12) . . ?
S5 Ni2 Ni1 49.39(11) . . ?
S5 Ni2 S8 170.36(15) . . ?
S6 Ni2 Ni1 49.94(10) . . ?
S6 Ni2 S7 176.60(16) . . ?
S6 Ni2 S8 95.77(16) . . ?
S6 Ni2 S5 84.25(16) . . ?
Ni4 S10 Ni3 82.20(12) . . ?
C67 S10 Ni4 109.1(3) . . ?
C67 S10 Ni3 110.7(4) . . ?
Ni7 S18 Ni8 81.85(11) . . ?
C72 S18 Ni7 102.2(4) . . ?
C72 S18 Ni8 108.2(4) . . ?
Ni11 S2 Ni12 92.01(13) . . ?
C24 S2 Ni11 113.2(5) . . ?
C24 S2 Ni12 112.1(5) . . ?
Ni8 S17 Ni7 82.32(12) . . ?
C151 S17 Ni7 110.5(4) . . ?
C151 S17 Ni8 111.2(4) . . ?
Ni11 S23 Ni10 82.65(13) . . ?
C30 S23 Ni11 109.2(4) . . ?
C30 S23 Ni10 110.6(3) . . ?
Ni6 S16 Ni7 83.29(12) . . ?
C49 S16 Ni7 110.7(5) . . ?
C49 S16 Ni6 112.0(5) . . ?
Ni7 S15 Ni6 83.06(12) . . ?
C21 S15 Ni7 103.1(5) . . ?
C21 S15 Ni6 103.8(5) . . ?
Ni6 S14 Ni5 92.32(13) . . ?
C1 S14 Ni6 109.9(5) . . ?
C1 S14 Ni5 111.5(5) . . ?
Ni9 S19 Ni8 91.54(13) . . ?
C141 S19 Ni9 113.3(4) . . ?
C141 S19 Ni8 111.2(4) . . ?
Ni2 S7 Ni3 90.83(14) . . ?
C12 S7 Ni3 114.2(4) . . ?
C12 S7 Ni2 107.4(5) . . ?
Ni12 S1 Ni11 91.88(13) . . ?
C43 S1 Ni11 110.7(4) . . ?
C43 S1 Ni12 110.9(4) . . ?
Ni3 S9 Ni4 81.27(12) . . ?
C37 S9 Ni4 103.2(3) . . ?
C37 S9 Ni3 104.8(4) . . ?
Ni3 S8 Ni2 90.47(13) . . ?
C116 S8 Ni3 108.5(5) . . ?
C116 S8 Ni2 113.7(5) . . ?
Ni11 S24 Ni10 82.34(13) . . ?
C14 S24 Ni11 105.6(4) . . ?
C14 S24 Ni10 102.7(4) . . ?
Ni8 S20 Ni9 91.84(13) . . ?
C2 S20 Ni9 107.9(3) . . ?
C2 S20 Ni8 111.5(3) . . ?
Ni1 S4 Ni12 82.40(13) . . ?
C55 S4 Ni12 110.1(4) . . ?
C55 S4 Ni1 110.8(4) . . ?
Ni1 S3 Ni12 81.38(12) . . ?
C26 S3 Ni12 108.8(5) . . ?
C26 S3 Ni1 103.2(5) . . ?
Ni10 S22 Ni9 82.29(13) . . ?
C121 S22 Ni9 110.9(4) . . ?
C121 S22 Ni10 109.1(4) . . ?
Ni5 S12 Ni4 82.38(12) . . ?
C13 S12 Ni4 100.1(5) . . ?
C13 S12 Ni5 109.4(5) . . ?
Ni5 S13 Ni6 92.48(12) . . ?
C10 S13 Ni6 112.1(4) . . ?
C10 S13 Ni5 112.0(4) . . ?
Ni4 S11 Ni5 83.07(12) . . ?
C114 S11 Ni4 110.7(5) . . ?
C114 S11 Ni5 108.8(5) . . ?
Ni9 S21 Ni10 82.31(13) . . ?
C80 S21 Ni9 104.1(4) . . ?
C80 S21 Ni10 96.3(4) . . ?
Ni2 S5 Ni1 81.39(13) . . ?
C87 S5 Ni1 110.4(5) . . ?
C87 S5 Ni2 112.6(5) . . ?
Ni2 S6 Ni1 81.46(14) . . ?
C105 S6 Ni1 94.5(4) . . ?
C105 S6 Ni2 107.1(4) . . ?
C53 C1 S14 118.2(11) . . ?
C53 C1 C91 120.0(14) . . ?
C91 C1 S14 121.6(11) . . ?
C3 C2 S20 118.0(5) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 S20 122.0(5) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C99 122.9(10) . . ?
C6 C5 C99 116.9(10) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C11 C8 H8 119.4 . . ?
C29 C8 H8 119.4 . . ?
C29 C8 C11 121.3(14) . . ?
C89 C9 H9 119.6 . . ?
C144 C9 H9 119.6 . . ?
C144 C9 C89 120.8(17) . . ?
C28 C10 S13 123.7(10) . . ?
C51 C10 S13 117.9(11) . . ?
C51 C10 C28 118.3(13) . . ?
C8 C11 H11 120.1 . . ?
C8 C11 C12 119.8(13) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 S7 121.9(11) . . ?
C25 C12 S7 120.1(10) . . ?
C25 C12 C11 117.9(12) . . ?
C94 C13 S12 120.9(11) . . ?
C97 C13 S12 118.9(12) . . ?
C97 C13 C94 119.8(14) . . ?
C15 C14 S24 120.3(5) . . ?
C15 C14 C19 120.0 . . ?
C19 C14 S24 119.5(5) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C146 122.7(13) . . ?
C18 C17 C146 117.3(13) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C24 C20 H20 120.2 . . ?
C24 C20 C86 119.6(13) . . ?
C86 C20 H20 120.2 . . ?
C61 C21 S15 122.4(11) . . ?
C61 C21 C113 116.1(14) . . ?
C113 C21 S15 121.3(12) . . ?
C78 C22 C102 123.0(15) . . ?
C93 C22 C78 118.2(14) . . ?
C93 C22 C102 118.7(15) . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C36 119.6(13) . . ?
C36 C23 H23 120.2 . . ?
C20 C24 S2 118.2(11) . . ?
C20 C24 C23 120.3(13) . . ?
C23 C24 S2 121.5(11) . . ?
C12 C25 H25 118.8 . . ?
C12 C25 C63 122.3(13) . . ?
C63 C25 H25 118.8 . . ?
C92 C26 S3 120.7(12) . . ?
C96 C26 S3 119.0(12) . . ?
C96 C26 C92 118.5(15) . . ?
C52 C27 H27 120.5 . . ?
C126 C27 H27 120.5 . . ?
C126 C27 C52 119.1(18) . . ?
C10 C28 H28 119.6 . . ?
C78 C28 C10 120.7(12) . . ?
C78 C28 H28 119.6 . . ?
C8 C29 C63 119.7(13) . . ?
C8 C29 C98 120.6(14) . . ?
C63 C29 C98 119.3(15) . . ?
C31 C30 S23 121.2(5) . . ?
C31 C30 C35 120.0 . . ?
C35 C30 S23 118.8(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C111 118.8(11) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C111 121.2(11) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C23 C36 H36 119.6 . . ?
C164 C36 C23 120.7(13) . . ?
C164 C36 H36 119.6 . . ?
C38 C37 S9 118.9(5) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 S9 121.0(5) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C132 118.9(13) . . ?
C41 C40 C39 120.0 . . ?
C41 C40 C132 120.9(13) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 S1 117.9(6) . . ?
C44 C43 C48 120.0 . . ?
C48 C43 S1 122.0(6) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 C168 123.9(13) . . ?
C47 C46 C168 116.0(13) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C52 C49 S16 121.3(11) . . ?
C125 C49 S16 120.9(12) . . ?
C125 C49 C52 117.8(14) . . ?
C87 C50 H50 120.7 . . ?
C90 C50 H50 120.7 . . ?
C90 C50 C87 118.7(16) . . ?
C10 C51 H51 119.3 . . ?
C10 C51 C93 121.5(14) . . ?
C93 C51 H51 119.3 . . ?
C27 C52 H52 120.1 . . ?
C49 C52 C27 119.7(15) . . ?
C49 C52 H52 120.1 . . ?
C1 C53 H53 120.5 . . ?
C1 C53 C147 119.0(16) . . ?
C147 C53 H53 120.5 . . ?
C114 C54 H54 119.0 . . ?
C114 C54 C118 121.9(17) . . ?
C118 C54 H54 119.0 . . ?
C56 C55 S4 117.3(6) . . ?
C56 C55 C60 120.0 . . ?
C60 C55 S4 122.7(6) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C142 119.1(15) . . ?
C59 C58 C57 120.0 . . ?
C59 C58 C142 120.8(15) . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C21 C61 H61 116.8 . . ?
C21 C61 C115 126.3(16) . . ?
C115 C61 H61 116.8 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C164 C62 H62A 109.5 . . ?
C164 C62 H62B 109.5 . . ?
C164 C62 H62C 109.5 . . ?
C25 C63 C29 118.8(14) . . ?
C25 C63 H63 120.6 . . ?
C29 C63 H63 120.6 . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C129 116.1(12) . . ?
C69 C64 C129 123.8(12) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 S10 122.1(5) . . ?
C66 C67 C68 120.0 . . ?
C68 C67 S10 117.9(5) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C64 C69 H69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?
C90 C70 C161 117(2) . . ?
C155 C70 C90 120.0(18) . . ?
C155 C70 C161 123.4(19) . . ?
C101 C71 C103 113.9(17) . . ?
C101 C71 C166 117(2) . . ?
C103 C71 C166 129(2) . . ?
C73 C72 S18 117.0(5) . . ?
C73 C72 C77 120.0 . . ?
C77 C72 S18 122.8(5) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 C133 123.2(12) . . ?
C76 C75 C133 116.7(12) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C72 C77 H77 120.0 . . ?
C76 C77 C72 120.0 . . ?
C76 C77 H77 120.0 . . ?
C22 C78 H78 118.9 . . ?
C28 C78 C22 122.2(14) . . ?
C28 C78 H78 118.9 . . ?
C131 C79 C147 117.5(17) . . ?
C131 C79 C159 123(2) . . ?
C147 C79 C159 119.9(19) . . ?
C81 C80 S21 121.4(6) . . ?
C81 C80 C85 120.0 . . ?
C85 C80 S21 118.6(6) . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C162 118.2(12) . . ?
C84 C83 C82 120.0 . . ?
C84 C83 C162 121.6(12) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C80 C85 H85 120.0 . . ?
C84 C85 C80 120.0 . . ?
C84 C85 H85 120.0 . . ?
C20 C86 H86 119.5 . . ?
C164 C86 C20 121.0(13) . . ?
C164 C86 H86 119.5 . . ?
C50 C87 S5 121.6(11) . . ?
C112 C87 S5 121.0(14) . . ?
C112 C87 C50 117.4(16) . . ?
C101 C88 H88 119.9 . . ?
C101 C88 C116 120.3(15) . . ?
C116 C88 H88 119.9 . . ?
C9 C89 H89 120.8 . . ?
C114 C89 C9 118.4(16) . . ?
C114 C89 H89 120.8 . . ?
C50 C90 H90 120.1 . . ?
C70 C90 C50 120(2) . . ?
C70 C90 H90 120.1 . . ?
C1 C91 H91 120.9 . . ?
C1 C91 C131 118.1(16) . . ?
C131 C91 H91 120.9 . . ?
C26 C92 H92 120.1 . . ?
C130 C92 C26 119.8(17) . . ?
C130 C92 H92 120.1 . . ?
C22 C93 C51 118.7(14) . . ?
C22 C93 H93 120.6 . . ?
C51 C93 H93 120.7 . . ?
C13 C94 H94 120.9 . . ?
C117 C94 C13 118.2(16) . . ?
C117 C94 H94 120.9 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C138 C95 H95A 109.5 . . ?
C138 C95 H95B 109.5 . . ?
C138 C95 H95C 109.5 . . ?
C26 C96 H96 119.7 . . ?
C26 C96 C160 120.6(18) . . ?
C160 C96 H96 119.7 . . ?
C13 C97 H97 119.6 . . ?
C13 C97 C158 120.7(17) . . ?
C158 C97 H97 119.6 . . ?
C29 C98 H98A 109.5 . . ?
C29 C98 H98B 109.5 . . ?
C29 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C5 C99 H99A 109.5 . . ?
C5 C99 H99B 109.5 . . ?
C5 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C115 C100 C145 115.4(18) . . ?
C148 C100 C115 115.9(17) . . ?
C148 C100 C145 129(2) . . ?
C71 C101 C88 125.6(18) . . ?
C71 C101 H101 117.2 . . ?
C88 C101 H101 117.2 . . ?
C22 C102 H10A 109.5 . . ?
C22 C102 H10B 109.5 . . ?
C22 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C71 C103 H103 118.5 . . ?
C71 C103 C135 123.0(17) . . ?
C135 C103 H103 118.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C144 C104 H10D 109.5 . . ?
C144 C104 H10E 109.5 . . ?
C144 C104 H10F 109.5 . . ?
C106 C105 S6 116.7(7) . . ?
C106 C105 C110 120.0 . . ?
C110 C105 S6 123.3(7) . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C107 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 C109 120.0 . . ?
C107 C108 C167 122.1(15) . . ?
C109 C108 C167 117.8(15) . . ?
C108 C109 H109 120.0 . . ?
C110 C109 C108 120.0 . . ?
C110 C109 H109 120.0 . . ?
C105 C110 H110 120.0 . . ?
C109 C110 C105 120.0 . . ?
C109 C110 H110 120.0 . . ?
C33 C111 H11A 109.5 . . ?
C33 C111 H11B 109.5 . . ?
C33 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C87 C112 H112 119.7 . . ?
C155 C112 C87 120.6(19) . . ?
C155 C112 H112 119.7 . . ?
C21 C113 H113 120.8 . . ?
C21 C113 C148 118.4(17) . . ?
C148 C113 H113 120.8 . . ?
C54 C114 S11 118.2(12) . . ?
C54 C114 C89 119.5(14) . . ?
C89 C114 S11 122.0(12) . . ?
C61 C115 C100 117.9(17) . . ?
C61 C115 H115 121.0 . . ?
C100 C115 H115 121.0 . . ?
C88 C116 S8 124.3(11) . . ?
C88 C116 C135 118.0(15) . . ?
C135 C116 S8 117.3(13) . . ?
C94 C117 H117 117.0 . . ?
C163 C117 C94 126.1(18) . . ?
C163 C117 H117 117.0 . . ?
C54 C118 H118 121.0 . . ?
C144 C118 C54 118.0(17) . . ?
C144 C118 H118 121.0 . . ?
C120 C119 H119 120.0 . . ?
C120 C119 C124 120.0 . . ?
C124 C119 H119 120.0 . . ?
C119 C120 H120 120.0 . . ?
C119 C120 C121 120.0 . . ?
C121 C120 H120 120.0 . . ?
C120 C121 S22 117.7(6) . . ?
C122 C121 S22 122.1(7) . . ?
C122 C121 C120 120.0 . . ?
C121 C122 H122 120.0 . . ?
C121 C122 C123 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C119 C124 C156 119.3(10) . . ?
C123 C124 C119 120.0 . . ?
C123 C124 C156 120.6(9) . . ?
C49 C125 H125 120.6 . . ?
C49 C125 C127 118.8(16) . . ?
C127 C125 H125 120.6 . . ?
C27 C126 C128 120(2) . . ?
C127 C126 C27 120.3(18) . . ?
C127 C126 C128 119.7(19) . . ?
C125 C127 H127 117.9 . . ?
C126 C127 C125 124.2(17) . . ?
C126 C127 H127 117.9 . . ?
C126 C128 H12A 109.5 . . ?
C126 C128 H12B 109.5 . . ?
C126 C128 H12C 109.5 . . ?
H12A C128 H12B 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C64 C129 H12D 109.5 . . ?
C64 C129 H12E 109.5 . . ?
C64 C129 H12F 109.5 . . ?
H12D C129 H12E 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
C92 C130 H130 117.9 . . ?
C92 C130 C143 124.2(19) . . ?
C143 C130 H130 117.9 . . ?
C79 C131 C91 124.0(18) . . ?
C79 C131 H131 118.0 . . ?
C91 C131 H131 118.0 . . ?
C40 C132 H13A 109.5 . . ?
C40 C132 H13B 109.5 . . ?
C40 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C75 C133 H13D 109.5 . . ?
C75 C133 H13E 109.5 . . ?
C75 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
H13G C134 H13H 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C154 C134 H13G 109.5 . . ?
C154 C134 H13H 109.5 . . ?
C154 C134 H13I 109.5 . . ?
C103 C135 H135 120.9 . . ?
C116 C135 C103 118.1(17) . . ?
C116 C135 H135 121.0 . . ?
C137 C136 H136 120.0 . . ?
C137 C136 C141 120.0 . . ?
C141 C136 H136 120.0 . . ?
C136 C137 H137 120.0 . . ?
C136 C137 C138 120.0 . . ?
C138 C137 H137 120.0 . . ?
C137 C138 C95 121.8(11) . . ?
C139 C138 C95 118.0(12) . . ?
C139 C138 C137 120.0 . . ?
C138 C139 H139 120.0 . . ?
C140 C139 C138 120.0 . . ?
C140 C139 H139 120.0 . . ?
C139 C140 H140 120.0 . . ?
C139 C140 C141 120.0 . . ?
C141 C140 H140 120.0 . . ?
C136 C141 S19 121.1(6) . . ?
C140 C141 S19 118.9(6) . . ?
C140 C141 C136 120.0 . . ?
C58 C142 H14A 109.6 . . ?
C58 C142 H14B 109.6 . . ?
C58 C142 H14C 109.2 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C130 C143 C160 115.6(18) . . ?
C130 C143 C165 122(2) . . ?
C160 C143 C165 122(2) . . ?
C9 C144 C104 121(2) . . ?
C118 C144 C9 121.4(17) . . ?
C118 C144 C104 118(2) . . ?
C100 C145 H14D 109.5 . . ?
C100 C145 H14E 109.5 . . ?
C100 C145 H14F 109.5 . . ?
H14D C145 H14E 109.5 . . ?
H14D C145 H14F 109.5 . . ?
H14E C145 H14F 109.5 . . ?
C17 C146 H14G 109.5 . . ?
C17 C146 H14H 109.5 . . ?
C17 C146 H14I 109.5 . . ?
H14G C146 H14H 109.5 . . ?
H14G C146 H14I 109.5 . . ?
H14H C146 H14I 109.5 . . ?
C53 C147 H147 119.7 . . ?
C79 C147 C53 120.6(17) . . ?
C79 C147 H147 119.7 . . ?
C100 C148 C113 124(2) . . ?
C100 C148 H148 117.8 . . ?
C113 C148 H148 117.8 . . ?
C150 C149 H149 120.0 . . ?
C150 C149 C154 120.0 . . ?
C154 C149 H149 120.0 . . ?
C149 C150 H150 120.0 . . ?
C151 C150 C149 120.0 . . ?
C151 C150 H150 120.0 . . ?
C150 C151 S17 121.9(6) . . ?
C150 C151 C152 120.0 . . ?
C152 C151 S17 118.1(6) . . ?
C151 C152 H152 120.0 . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H152 120.0 . . ?
C152 C153 H153 120.0 . . ?
C152 C153 C154 120.0 . . ?
C154 C153 H153 120.0 . . ?
C149 C154 C134 121.1(15) . . ?
C153 C154 C134 118.9(15) . . ?
C153 C154 C149 120.0 . . ?
C70 C155 C112 123.3(17) . . ?
C70 C155 H155 118.3 . . ?
C112 C155 H155 118.3 . . ?
C124 C156 H15A 109.5 . . ?
C124 C156 H15B 109.5 . . ?
C124 C156 H15C 109.5 . . ?
H15A C156 H15B 109.5 . . ?
H15A C156 H15C 109.5 . . ?
H15B C156 H15C 109.5 . . ?
H15D C157 H15E 109.5 . . ?
H15D C157 H15F 109.5 . . ?
H15E C157 H15F 109.5 . . ?
C163 C157 H15D 109.5 . . ?
C163 C157 H15E 109.5 . . ?
C163 C157 H15F 109.5 . . ?
C97 C158 H158 119.6 . . ?
C97 C158 C163 120.7(18) . . ?
C163 C158 H158 119.6 . . ?
C79 C159 H15G 109.5 . . ?
C79 C159 H15H 109.5 . . ?
C79 C159 H15I 109.5 . . ?
H15G C159 H15H 109.5 . . ?
H15G C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?
C96 C160 C143 120.5(19) . . ?
C96 C160 H160 119.7 . . ?
C143 C160 H160 119.7 . . ?
C70 C161 H16A 109.5 . . ?
C70 C161 H16B 109.5 . . ?
C70 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C83 C162 H16D 109.5 . . ?
C83 C162 H16E 109.5 . . ?
C83 C162 H16F 109.5 . . ?
H16D C162 H16E 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C117 C163 C157 123(2) . . ?
C117 C163 C158 114.2(17) . . ?
C158 C163 C157 123.3(19) . . ?
C36 C164 C62 122.9(15) . . ?
C36 C164 C86 118.6(14) . . ?
C86 C164 C62 118.4(15) . . ?
C143 C165 H16G 109.5 . . ?
C143 C165 H16H 109.5 . . ?
C143 C165 H16I 109.5 . . ?
H16G C165 H16H 109.5 . . ?
H16G C165 H16I 109.5 . . ?
H16H C165 H16I 109.5 . . ?
C71 C166 H16J 109.5 . . ?
C71 C166 H16K 109.5 . . ?
C71 C166 H16L 109.5 . . ?
H16J C166 H16K 109.5 . . ?
H16J C166 H16L 109.5 . . ?
H16K C166 H16L 109.5 . . ?
C108 C167 H16M 109.5 . . ?
C108 C167 H16N 109.5 . . ?
C108 C167 H16O 109.5 . . ?
H16M C167 H16N 109.5 . . ?
H16M C167 H16O 109.5 . . ?
H16N C167 H16O 109.5 . . ?
C46 C168 H16P 109.5 . . ?
C46 C168 H16Q 109.5 . . ?
C46 C168 H16R 109.5 . . ?
H16P C168 H16Q 109.5 . . ?
H16P C168 H16R 109.5 . . ?
H16Q C168 H16R 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni9 S19 C141 C136 -45.6(7) . . . . ?
Ni9 S19 C141 C140 134.9(6) . . . . ?
Ni9 S20 C2 C3 -133.6(5) . . . . ?
Ni9 S20 C2 C7 46.6(6) . . . . ?
Ni9 S22 C121 C120 -138.0(5) . . . . ?
Ni9 S22 C121 C122 37.3(8) . . . . ?
Ni9 S21 C80 C81 -33.0(8) . . . . ?
Ni9 S21 C80 C85 144.9(6) . . . . ?
Ni7 S18 C72 C73 61.3(6) . . . . ?
Ni7 S18 C72 C77 -124.1(6) . . . . ?
Ni7 S17 C151 C150 -52.3(7) . . . . ?
Ni7 S17 C151 C152 128.8(5) . . . . ?
Ni7 S16 C49 C52 -51.8(12) . . . . ?
Ni7 S16 C49 C125 129.2(11) . . . . ?
Ni7 S15 C21 C61 -146.0(14) . . . . ?
Ni7 S15 C21 C113 38.6(16) . . . . ?
Ni4 S10 C67 C66 -49.4(7) . . . . ?
Ni4 S10 C67 C68 133.1(5) . . . . ?
Ni4 S9 C37 C38 -145.2(6) . . . . ?
Ni4 S9 C37 C42 39.5(7) . . . . ?
Ni4 S12 C13 C94 -125.0(13) . . . . ?
Ni4 S12 C13 C97 62.5(14) . . . . ?
Ni4 S11 C114 C54 140.8(11) . . . . ?
Ni4 S11 C114 C89 -45.5(12) . . . . ?
Ni8 S18 C72 C73 146.6(6) . . . . ?
Ni8 S18 C72 C77 -38.8(7) . . . . ?
Ni8 S17 C151 C150 37.2(7) . . . . ?
Ni8 S17 C151 C152 -141.7(5) . . . . ?
Ni8 S19 C141 C136 55.8(7) . . . . ?
Ni8 S19 C141 C140 -123.7(6) . . . . ?
Ni8 S20 C2 C3 126.9(5) . . . . ?
Ni8 S20 C2 C7 -52.8(6) . . . . ?
Ni11 S2 C24 C20 107.9(11) . . . . ?
Ni11 S2 C24 C23 -72.3(12) . . . . ?
Ni11 S23 C30 C31 47.0(6) . . . . ?
Ni11 S23 C30 C35 -131.4(5) . . . . ?
Ni11 S1 C43 C44 -148.4(5) . . . . ?
Ni11 S1 C43 C48 28.1(8) . . . . ?
Ni11 S24 C14 C15 133.2(6) . . . . ?
Ni11 S24 C14 C19 -52.9(7) . . . . ?
Ni6 S16 C49 C52 39.2(12) . . . . ?
Ni6 S16 C49 C125 -139.8(10) . . . . ?
Ni6 S15 C21 C61 -60.1(15) . . . . ?
Ni6 S15 C21 C113 124.5(14) . . . . ?
Ni6 S14 C1 C53 -139.0(12) . . . . ?
Ni6 S14 C1 C91 35.5(15) . . . . ?
Ni6 S13 C10 C28 -78.5(12) . . . . ?
Ni6 S13 C10 C51 105.0(12) . . . . ?
Ni12 S2 C24 C20 -149.7(10) . . . . ?
Ni12 S2 C24 C23 30.1(13) . . . . ?
Ni12 S1 C43 C44 111.1(6) . . . . ?
Ni12 S1 C43 C48 -72.4(7) . . . . ?
Ni12 S4 C55 C56 -133.1(5) . . . . ?
Ni12 S4 C55 C60 45.5(7) . . . . ?
Ni12 S3 C26 C92 121.0(14) . . . . ?
Ni12 S3 C26 C96 -74.7(15) . . . . ?
Ni5 S14 C1 C53 120.1(12) . . . . ?
Ni5 S14 C1 C91 -65.4(14) . . . . ?
Ni5 S12 C13 C94 -39.6(15) . . . . ?
Ni5 S12 C13 C97 147.9(13) . . . . ?
Ni5 S13 C10 C28 23.8(13) . . . . ?
Ni5 S13 C10 C51 -152.6(11) . . . . ?
Ni5 S11 C114 C54 -129.6(11) . . . . ?
Ni5 S11 C114 C89 44.1(12) . . . . ?
Ni10 S23 C30 C31 -42.2(6) . . . . ?
Ni10 S23 C30 C35 139.4(5) . . . . ?
Ni10 S24 C14 C15 47.8(7) . . . . ?
Ni10 S24 C14 C19 -138.4(6) . . . . ?
Ni10 S22 C121 C120 133.2(5) . . . . ?
Ni10 S22 C121 C122 -51.6(8) . . . . ?
Ni10 S21 C80 C81 -116.6(7) . . . . ?
Ni10 S21 C80 C85 61.3(7) . . . . ?
Ni1 S4 C55 C56 137.5(5) . . . . ?
Ni1 S4 C55 C60 -43.8(7) . . . . ?
Ni1 S3 C26 C92 35.7(16) . . . . ?
Ni1 S3 C26 C96 -160.0(14) . . . . ?
Ni1 S5 C87 C50 -50.1(13) . . . . ?
Ni1 S5 C87 C112 132.7(12) . . . . ?
Ni1 S6 C105 C106 68.9(7) . . . . ?
Ni1 S6 C105 C110 -109.2(7) . . . . ?
Ni3 S10 C67 C66 39.3(7) . . . . ?
Ni3 S10 C67 C68 -138.2(5) . . . . ?
Ni3 S7 C12 C11 -63.7(12) . . . . ?
Ni3 S7 C12 C25 119.3(11) . . . . ?
Ni3 S9 C37 C38 -60.9(7) . . . . ?
Ni3 S9 C37 C42 123.7(6) . . . . ?
Ni3 S8 C116 C88 55.1(15) . . . . ?
Ni3 S8 C116 C135 -132.4(12) . . . . ?
Ni2 S7 C12 C11 35.3(12) . . . . ?
Ni2 S7 C12 C25 -141.7(11) . . . . ?
Ni2 S8 C116 C88 -43.9(16) . . . . ?
Ni2 S8 C116 C135 128.6(12) . . . . ?
Ni2 S5 C87 C50 38.8(13) . . . . ?
Ni2 S5 C87 C112 -138.4(12) . . . . ?
Ni2 S6 C105 C106 151.3(6) . . . . ?
Ni2 S6 C105 C110 -26.8(8) . . . . ?
S10 C67 C68 C69 177.6(8) . . . . ?
S18 C72 C73 C74 174.7(8) . . . . ?
S18 C72 C77 C76 -174.4(9) . . . . ?
S17 C151 C152 C153 178.9(8) . . . . ?
S23 C30 C31 C32 -178.4(7) . . . . ?
S23 C30 C35 C34 178.4(7) . . . . ?
S16 C49 C52 C27 -177.4(11) . . . . ?
S16 C49 C125 C127 178.7(12) . . . . ?
S15 C21 C61 C115 -175.7(16) . . . . ?
S15 C21 C113 C148 -179.2(16) . . . . ?
S14 C1 C53 C147 -177.4(13) . . . . ?
S14 C1 C91 C131 -178.3(14) . . . . ?
S7 C12 C25 C63 175.6(13) . . . . ?
S1 C43 C44 C45 176.6(9) . . . . ?
S1 C43 C48 C47 -176.4(9) . . . . ?
S9 C37 C38 C39 -175.4(9) . . . . ?
S9 C37 C42 C41 175.3(9) . . . . ?
S8 C116 C135 C103 177.3(14) . . . . ?
S24 C14 C15 C16 173.8(9) . . . . ?
S24 C14 C19 C18 -173.9(9) . . . . ?
S20 C2 C3 C4 -179.7(7) . . . . ?
S20 C2 C7 C6 179.7(8) . . . . ?
S4 C55 C56 C57 178.7(8) . . . . ?
S4 C55 C60 C59 -178.6(8) . . . . ?
S3 C26 C92 C130 173.8(17) . . . . ?
S3 C26 C96 C160 -176.0(18) . . . . ?
S22 C121 C122 C123 -175.1(9) . . . . ?
S12 C13 C94 C117 -174.2(15) . . . . ?
S12 C13 C97 C158 177.8(16) . . . . ?
S13 C10 C28 C78 179.1(11) . . . . ?
S13 C10 C51 C93 -177.3(13) . . . . ?
S21 C80 C81 C82 177.9(10) . . . . ?
S21 C80 C85 C84 -177.9(10) . . . . ?
S5 C87 C112 C155 177.4(15) . . . . ?
S6 C105 C106 C107 -178.2(9) . . . . ?
S6 C105 C110 C109 178.1(10) . . . . ?
C1 C53 C147 C79 -10(3) . . . . ?
C1 C91 C131 C79 2(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C99 174.8(15) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C8 C11 C12 S7 -174.3(11) . . . . ?
C8 C11 C12 C25 3(2) . . . . ?
C8 C29 C63 C25 5(2) . . . . ?
C9 C89 C114 S11 -175.6(10) . . . . ?
C9 C89 C114 C54 -2(2) . . . . ?
C10 C28 C78 C22 4(2) . . . . ?
C10 C51 C93 C22 -7(3) . . . . ?
C11 C8 C29 C63 -4(2) . . . . ?
C11 C8 C29 C98 -177.3(16) . . . . ?
C11 C12 C25 C63 -1(2) . . . . ?
C12 C25 C63 C29 -2(2) . . . . ?
C13 C94 C117 C163 0(3) . . . . ?
C13 C97 C158 C163 -7(3) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C146 178.8(17) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C20 C86 C164 C36 2(2) . . . . ?
C20 C86 C164 C62 179.4(15) . . . . ?
C21 C61 C115 C100 0(3) . . . . ?
C21 C113 C148 C100 -11(4) . . . . ?
C23 C36 C164 C62 -176.6(15) . . . . ?
C23 C36 C164 C86 1(2) . . . . ?
C24 C20 C86 C164 -2(2) . . . . ?
C24 C23 C36 C164 -4(2) . . . . ?
C26 C92 C130 C143 -2(4) . . . . ?
C26 C96 C160 C143 6(4) . . . . ?
C27 C126 C127 C125 -1(3) . . . . ?
C28 C10 C51 C93 6(2) . . . . ?
C29 C8 C11 C12 0(2) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 C111 -178.2(13) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C36 C23 C24 S2 -175.4(11) . . . . ?
C36 C23 C24 C20 4(2) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C39 C40 C132 -175.6(16) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C45 C46 C168 176.5(18) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C49 C125 C127 C126 0(3) . . . . ?
C50 C87 C112 C155 0(2) . . . . ?
C51 C10 C28 C78 -5(2) . . . . ?
C52 C27 C126 C127 2(3) . . . . ?
C52 C27 C126 C128 -175.7(15) . . . . ?
C52 C49 C125 C127 0(2) . . . . ?
C53 C1 C91 C131 -4(3) . . . . ?
C54 C118 C144 C9 0(3) . . . . ?
C54 C118 C144 C104 179.4(18) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C56 C57 C58 C142 177.0(17) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C61 C21 C113 C148 5(3) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C65 C66 C67 S10 -177.5(8) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C71 C103 C135 C116 2(3) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C72 C77 C76 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C73 C74 C75 C133 178.2(15) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C76 C77 C72 0.0 . . . . ?
C77 C72 C73 C74 0.0 . . . . ?
C78 C22 C93 C51 5(2) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C80 C85 C84 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C81 C82 C83 C162 -175.4(17) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C80 0.0 . . . . ?
C85 C80 C81 C82 0.0 . . . . ?
C86 C20 C24 S2 178.1(11) . . . . ?
C86 C20 C24 C23 -2(2) . . . . ?
C87 C50 C90 C70 3(3) . . . . ?
C87 C112 C155 C70 -2(3) . . . . ?
C88 C116 C135 C103 -10(3) . . . . ?
C89 C9 C144 C104 -179.3(18) . . . . ?
C89 C9 C144 C118 0(3) . . . . ?
C90 C50 C87 S5 -177.8(13) . . . . ?
C90 C50 C87 C112 -1(2) . . . . ?
C90 C70 C155 C112 5(3) . . . . ?
C91 C1 C53 C147 8(3) . . . . ?
C92 C26 C96 C160 -11(3) . . . . ?
C92 C130 C143 C160 -3(4) . . . . ?
C92 C130 C143 C165 172(2) . . . . ?
C93 C22 C78 C28 -4(2) . . . . ?
C94 C13 C97 C158 5(3) . . . . ?
C94 C117 C163 C157 178(2) . . . . ?
C94 C117 C163 C158 -2(4) . . . . ?
C95 C138 C139 C140 -174.1(16) . . . . ?
C96 C26 C92 C130 9(3) . . . . ?
C97 C13 C94 C117 -2(3) . . . . ?
C97 C158 C163 C117 6(3) . . . . ?
C97 C158 C163 C157 -174(2) . . . . ?
C98 C29 C63 C25 178.6(16) . . . . ?
C99 C5 C6 C7 -175.1(14) . . . . ?
C101 C71 C103 C135 6(3) . . . . ?
C101 C88 C116 S8 -177.7(15) . . . . ?
C101 C88 C116 C135 10(3) . . . . ?
C102 C22 C78 C28 -179.4(16) . . . . ?
C102 C22 C93 C51 -179.1(16) . . . . ?
C103 C71 C101 C88 -7(3) . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C106 C105 C110 C109 0.0 . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C106 C107 C108 C167 178.4(19) . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C105 0.0 . . . . ?
C110 C105 C106 C107 0.0 . . . . ?
C111 C33 C34 C35 178.2(13) . . . . ?
C113 C21 C61 C115 0(3) . . . . ?
C114 C54 C118 C144 -1(2) . . . . ?
C115 C100 C148 C113 11(4) . . . . ?
C116 C88 C101 C71 -1(3) . . . . ?
C118 C54 C114 S11 176.0(12) . . . . ?
C118 C54 C114 C89 2(2) . . . . ?
C119 C120 C121 S22 175.3(9) . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C120 C119 C124 C123 0.0 . . . . ?
C120 C119 C124 C156 177.9(17) . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C119 0.0 . . . . ?
C122 C123 C124 C156 -177.8(18) . . . . ?
C124 C119 C120 C121 0.0 . . . . ?
C125 C49 C52 C27 2(2) . . . . ?
C126 C27 C52 C49 -3(2) . . . . ?
C128 C126 C127 C125 177.0(17) . . . . ?
C129 C64 C65 C66 177.5(14) . . . . ?
C129 C64 C69 C68 -177.3(15) . . . . ?
C130 C143 C160 C96 1(4) . . . . ?
C131 C79 C147 C53 8(3) . . . . ?
C132 C40 C41 C42 175.5(17) . . . . ?
C133 C75 C76 C77 -178.3(14) . . . . ?
C136 C137 C138 C95 173.9(17) . . . . ?
C136 C137 C138 C139 0.0 . . . . ?
C137 C136 C141 S19 -179.5(9) . . . . ?
C137 C136 C141 C140 0.0 . . . . ?
C137 C138 C139 C140 0.0 . . . . ?
C138 C139 C140 C141 0.0 . . . . ?
C139 C140 C141 S19 179.5(9) . . . . ?
C139 C140 C141 C136 0.0 . . . . ?
C141 C136 C137 C138 0.0 . . . . ?
C142 C58 C59 C60 -176.9(17) . . . . ?
C144 C9 C89 C114 1(2) . . . . ?
C145 C100 C115 C61 175(2) . . . . ?
C145 C100 C148 C113 -170(2) . . . . ?
C146 C17 C18 C19 -178.9(16) . . . . ?
C147 C79 C131 C91 -4(3) . . . . ?
C148 C100 C115 C61 -5(3) . . . . ?
C149 C150 C151 S17 -178.9(8) . . . . ?
C149 C150 C151 C152 0.0 . . . . ?
C150 C149 C154 C134 -179.5(15) . . . . ?
C150 C149 C154 C153 0.0 . . . . ?
C150 C151 C152 C153 0.0 . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C153 C154 C134 179.6(15) . . . . ?
C152 C153 C154 C149 0.0 . . . . ?
C154 C149 C150 C151 0.0 . . . . ?
C155 C70 C90 C50 -5(3) . . . . ?
C159 C79 C131 C91 174(2) . . . . ?
C159 C79 C147 C53 -170(2) . . . . ?
C161 C70 C90 C50 177.2(18) . . . . ?
C161 C70 C155 C112 -178(2) . . . . ?
C162 C83 C84 C85 175.2(18) . . . . ?
C165 C143 C160 C96 -174(3) . . . . ?
C166 C71 C101 C88 -180(2) . . . . ?
C166 C71 C103 C135 178(2) . . . . ?
C167 C108 C109 C110 -178.5(18) . . . . ?
C168 C46 C47 C48 -176.8(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.059 0.012 0.008 1905.3 0.0 ?
2 0.560 0.522 0.508 182.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.67(2)
2 0.33(2)

####################################################################### 
# 
# 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_p-1_a_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2307690'
loop_
_audit_author_name
_audit_author_address
'Chuanhao Yao'
;Fujian Normal University
China
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_audit_creation_date             2023-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        Ni11(pMPT)22
_chemical_formula_moiety         '2(C154 H154 Ni11 S22)'
_chemical_formula_sum            'C308 H308 Ag0 Ni22 S44'
_chemical_formula_weight         6711.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Ag Ag 0.0782 3.3823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   23.683(3)
_cell_length_b                   27.568(4)
_cell_length_c                   29.823(4)
_cell_angle_alpha                90.121(7)
_cell_angle_beta                 90.422(7)
_cell_angle_gamma                98.048(7)
_cell_volume                     19279(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      47.527
_cell_measurement_theta_min      2.578
_shelx_estimated_absorpt_T_max   0.555
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    7.403
_exptl_absorpt_correction_T_max  0.2972
_exptl_absorpt_correction_T_min  0.1203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6952
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1862
_diffrn_reflns_av_unetI/netI     0.2219
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            190714
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        51.249
_diffrn_reflns_theta_max         51.249
_diffrn_reflns_theta_min         1.639
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15826
_reflns_number_total             62991
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3391
_refine_ls_number_reflns         62991
_refine_ls_number_restraints     27601
_refine_ls_R_factor_all          0.3337
_refine_ls_R_factor_gt           0.1480
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3939
_refine_ls_wR_factor_ref         0.4836
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.530(2)
 0.470(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 S1_32-S1_33
 2.8 with sigma of 0.01
 S1_41-S1_44
 2.8 with sigma of 0.01
 C7_3-C3_3 \\sim C7_3-C5_3
 C7_4-C3_4 \\sim C7_4-C5_4
 C7_5-C3_5 \\sim C7_5-C5_5
 C7_6-C3_6 \\sim C7_6-C5_6
 C7_7-C3_7 \\sim C7_7-C5_7
 C7_8-C3_8 \\sim C7_8-C5_8
 C7_9-C3_9 \\sim C7_9-C5_9
 C7_10-C3_10 \\sim C7_10-C5_10
 C7_11-C3_11 \\sim C7_11-C5_11
 C7_12-C3_12 \\sim C7_12-C5_12
 C7_13-C3_13 \\sim C7_13-C5_13
 C7_14-C3_14 \\sim C7_14-C5_14
 C7_15-C3_15 \\sim C7_15-C5_15
 C7_16-C3_16 \\sim C7_16-C5_16
 C7_17-C3_17 \\sim C7_17-C5_17
 C7_18-C3_18 \\sim C7_18-C5_18
 C7_19-C3_19 \\sim C7_19-C5_19
 C7_21-C3_21 \\sim C7_21-C5_21
 C7_22-C3_22 \\sim C7_22-C5_22
 C7_23-C3_23 \\sim C7_23-C5_23
 C7_24-C3_24 \\sim C7_24-C5_24
 C7_25-C3_25 \\sim C7_25-C5_25
 C7_26-C3_26 \\sim C7_26-C5_26
 C7_27-C3_27 \\sim C7_27-C5_27
 C7_28-C3_28 \\sim C7_28-C5_28
 C7_29-C3_29 \\sim C7_29-C5_29
 C7_30-C3_30 \\sim C7_30-C5_30
 C7_31-C3_31 \\sim C7_31-C5_31
 C7_32-C3_32 \\sim C7_32-C5_32
 C7_33-C3_33 \\sim C7_33-C5_33
 C7_34-C3_34 \\sim C7_34-C5_34
 C7_35-C3_35 \\sim C7_35-C5_35
 C7_36-C3_36 \\sim C7_36-C5_36
 C7_37-C3_37 \\sim C7_37-C5_37
 C7_38-C3_38 \\sim C7_38-C5_38
 C7_39-C3_39 \\sim C7_39-C5_39
 C7_40-C3_40 \\sim C7_40-C5_40
 C7_41-C3_41 \\sim C7_41-C5_41
 C7_42-C3_42 \\sim C7_42-C5_42
 C7_44-C3_44 \\sim C7_44-C5_44
 C7_45-C3_45 \\sim C7_45-C5_45
 C7_46-C3_46 \\sim C7_46-C5_46
 C7_47-C3_47 \\sim C7_47-C5_47
 C7_43-C3_43 \\sim C7_43-C5_43
 with sigma of 0.01
4. Restrained planarity
 S1_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3
 S1_4, C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4
 S1_5, C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5
 S1_6, C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6
 S1_7, C1_7, C2_7, C3_7, C4_7, C5_7, C6_7, C7_7
 S1_8, C1_8, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8
 S1_9, C1_9, C2_9, C3_9, C4_9, C5_9, C6_9, C7_9
 S1_10, C1_10, C2_10, C3_10, C4_10, C5_10, C6_10, C7_10
 S1_11, C1_11, C2_11, C3_11, C4_11, C5_11, C6_11, C7_11
 S1_12, C1_12, C2_12, C3_12, C4_12, C5_12, C6_12, C7_12
 S1_13, C1_13, C2_13, C3_13, C4_13, C5_13, C6_13, C7_13
 S1_14, C1_14, C2_14, C3_14, C4_14, C5_14, C6_14, C7_14
 S1_15, C1_15, C2_15, C3_15, C4_15, C5_15, C6_15, C7_15
 S1_16, C1_16, C2_16, C3_16, C4_16, C5_16, C6_16, C7_16
 S1_17, C1_17, C2_17, C3_17, C4_17, C5_17, C6_17, C7_17
 S1_18, C1_18, C2_18, C3_18, C4_18, C5_18, C6_18, C7_18
 S1_19, C1_19, C2_19, C3_19, C4_19, C5_19, C6_19, C7_19
 S1_21, C1_21, C2_21, C3_21, C4_21, C5_21, C6_21, C7_21
 S1_22, C1_22, C2_22, C3_22, C4_22, C5_22, C6_22, C7_22
 S1_23, C1_23, C2_23, C3_23, C4_23, C5_23, C6_23, C7_23
 S1_24, C1_24, C2_24, C3_24, C4_24, C5_24, C6_24, C7_24
 S1_25, C1_25, C2_25, C3_25, C4_25, C5_25, C6_25, C7_25
 S1_26, C1_26, C2_26, C3_26, C4_26, C5_26, C6_26, C7_26
 S1_27, C1_27, C2_27, C3_27, C4_27, C5_27, C6_27, C7_27
 S1_28, C1_28, C2_28, C3_28, C4_28, C5_28, C6_28, C7_28
 S1_29, C1_29, C2_29, C3_29, C4_29, C5_29, C6_29, C7_29
 S1_30, C1_30, C2_30, C3_30, C4_30, C5_30, C6_30, C7_30
 S1_31, C1_31, C2_31, C3_31, C4_31, C5_31, C6_31, C7_31
 S1_32, C1_32, C2_32, C3_32, C4_32, C5_32, C6_32, C7_32
 S1_33, C1_33, C2_33, C3_33, C4_33, C5_33, C6_33, C7_33
 S1_34, C1_34, C2_34, C3_34, C4_34, C5_34, C6_34, C7_34
 S1_35, C1_35, C2_35, C3_35, C4_35, C5_35, C6_35, C7_35
 S1_36, C1_36, C2_36, C3_36, C4_36, C5_36, C6_36, C7_36
 S1_37, C1_37, C2_37, C3_37, C4_37, C5_37, C6_37, C7_37
 S1_38, C1_38, C2_38, C3_38, C4_38, C5_38, C6_38, C7_38
 S1_39, C1_39, C2_39, C3_39, C4_39, C5_39, C6_39, C7_39
 S1_40, C1_40, C2_40, C3_40, C4_40, C5_40, C6_40, C7_40
 S1_41, C1_41, C2_41, C3_41, C4_41, C5_41, C6_41, C7_41
 S1_42, C1_42, C2_42, C3_42, C4_42, C5_42, C6_42, C7_42
 S1_44, C1_44, C2_44, C3_44, C4_44, C5_44, C6_44, C7_44
 S1_45, C1_45, C2_45, C3_45, C4_45, C5_45, C6_45, C7_45
 S1_46, C1_46, C2_46, C3_46, C4_46, C5_46, C6_46, C7_46
 S1_47, C1_47, C2_47, C3_47, C4_47, C5_47, C6_47, C7_47
 S1_43, C1_43, C2_43, C3_43, C4_43, C5_43, C6_43, C7_43
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(S1_3) \\sim Ueq, Uanis(C1_3) \\sim Ueq, Uanis(C2_3) \\sim Ueq,
Uanis(C3_3) \\sim Ueq, Uanis(C4_3) \\sim Ueq, Uanis(C5_3) \\sim Ueq,
Uanis(C6_3) \\sim Ueq, Uanis(C7_3) \\sim Ueq, Uanis(S1_4) \\sim Ueq,
Uanis(C1_4) \\sim Ueq, Uanis(C2_4) \\sim Ueq, Uanis(C3_4) \\sim Ueq,
Uanis(C4_4) \\sim Ueq, Uanis(C5_4) \\sim Ueq, Uanis(C6_4) \\sim Ueq,
Uanis(C7_4) \\sim Ueq, Uanis(S1_5) \\sim Ueq, Uanis(C1_5) \\sim Ueq,
Uanis(C2_5) \\sim Ueq, Uanis(C3_5) \\sim Ueq, Uanis(C4_5) \\sim Ueq,
Uanis(C5_5) \\sim Ueq, Uanis(C6_5) \\sim Ueq, Uanis(C7_5) \\sim Ueq,
Uanis(S1_6) \\sim Ueq, Uanis(C1_6) \\sim Ueq, Uanis(C2_6) \\sim Ueq,
Uanis(C3_6) \\sim Ueq, Uanis(C4_6) \\sim Ueq, Uanis(C5_6) \\sim Ueq,
Uanis(C6_6) \\sim Ueq, Uanis(C7_6) \\sim Ueq, Uanis(S1_7) \\sim Ueq,
Uanis(C1_7) \\sim Ueq, Uanis(C2_7) \\sim Ueq, Uanis(C3_7) \\sim Ueq,
Uanis(C4_7) \\sim Ueq, Uanis(C5_7) \\sim Ueq, Uanis(C6_7) \\sim Ueq,
Uanis(C7_7) \\sim Ueq, Uanis(S1_8) \\sim Ueq, Uanis(C1_8) \\sim Ueq,
Uanis(C2_8) \\sim Ueq, Uanis(C3_8) \\sim Ueq, Uanis(C4_8) \\sim Ueq,
Uanis(C5_8) \\sim Ueq, Uanis(C6_8) \\sim Ueq, Uanis(C7_8) \\sim Ueq,
Uanis(S1_9) \\sim Ueq, Uanis(C1_9) \\sim Ueq, Uanis(C2_9) \\sim Ueq,
Uanis(C3_9) \\sim Ueq, Uanis(C4_9) \\sim Ueq, Uanis(C5_9) \\sim Ueq,
Uanis(C6_9) \\sim Ueq, Uanis(C7_9) \\sim Ueq, Uanis(S1_10) \\sim Ueq,
Uanis(C1_10) \\sim Ueq, Uanis(C2_10) \\sim Ueq, Uanis(C3_10) \\sim Ueq,
Uanis(C4_10) \\sim Ueq, Uanis(C5_10) \\sim Ueq, Uanis(C6_10) \\sim Ueq,
Uanis(C7_10) \\sim Ueq, Uanis(S1_11) \\sim Ueq, Uanis(C1_11) \\sim Ueq,
Uanis(C2_11) \\sim Ueq, Uanis(C3_11) \\sim Ueq, Uanis(C4_11) \\sim Ueq,
Uanis(C5_11) \\sim Ueq, Uanis(C6_11) \\sim Ueq, Uanis(C7_11) \\sim Ueq,
Uanis(S1_12) \\sim Ueq, Uanis(C1_12) \\sim Ueq, Uanis(C2_12) \\sim Ueq,
Uanis(C3_12) \\sim Ueq, Uanis(C4_12) \\sim Ueq, Uanis(C5_12) \\sim Ueq,
Uanis(C6_12) \\sim Ueq, Uanis(C7_12) \\sim Ueq, Uanis(S1_13) \\sim Ueq,
Uanis(C1_13) \\sim Ueq, Uanis(C2_13) \\sim Ueq, Uanis(C3_13) \\sim Ueq,
Uanis(C4_13) \\sim Ueq, Uanis(C5_13) \\sim Ueq, Uanis(C6_13) \\sim Ueq,
Uanis(C7_13) \\sim Ueq, Uanis(S1_14) \\sim Ueq, Uanis(C1_14) \\sim Ueq,
Uanis(C2_14) \\sim Ueq, Uanis(C3_14) \\sim Ueq, Uanis(C4_14) \\sim Ueq,
Uanis(C5_14) \\sim Ueq, Uanis(C6_14) \\sim Ueq, Uanis(C7_14) \\sim Ueq,
Uanis(S1_15) \\sim Ueq, Uanis(C1_15) \\sim Ueq, Uanis(C2_15) \\sim Ueq,
Uanis(C3_15) \\sim Ueq, Uanis(C4_15) \\sim Ueq, Uanis(C5_15) \\sim Ueq,
Uanis(C6_15) \\sim Ueq, Uanis(C7_15) \\sim Ueq, Uanis(S1_16) \\sim Ueq,
Uanis(C1_16) \\sim Ueq, Uanis(C2_16) \\sim Ueq, Uanis(C3_16) \\sim Ueq,
Uanis(C4_16) \\sim Ueq, Uanis(C5_16) \\sim Ueq, Uanis(C6_16) \\sim Ueq,
Uanis(C7_16) \\sim Ueq, Uanis(S1_17) \\sim Ueq, Uanis(C1_17) \\sim Ueq,
Uanis(C2_17) \\sim Ueq, Uanis(C3_17) \\sim Ueq, Uanis(C4_17) \\sim Ueq,
Uanis(C5_17) \\sim Ueq, Uanis(C6_17) \\sim Ueq, Uanis(C7_17) \\sim Ueq,
Uanis(S1_18) \\sim Ueq, Uanis(C1_18) \\sim Ueq, Uanis(C2_18) \\sim Ueq,
Uanis(C3_18) \\sim Ueq, Uanis(C4_18) \\sim Ueq, Uanis(C5_18) \\sim Ueq,
Uanis(C6_18) \\sim Ueq, Uanis(C7_18) \\sim Ueq, Uanis(S1_19) \\sim Ueq,
Uanis(C1_19) \\sim Ueq, Uanis(C2_19) \\sim Ueq, Uanis(C3_19) \\sim Ueq,
Uanis(C4_19) \\sim Ueq, Uanis(C5_19) \\sim Ueq, Uanis(C6_19) \\sim Ueq,
Uanis(C7_19) \\sim Ueq, Uanis(S1_21) \\sim Ueq, Uanis(C1_21) \\sim Ueq,
Uanis(C2_21) \\sim Ueq, Uanis(C3_21) \\sim Ueq, Uanis(C4_21) \\sim Ueq,
Uanis(C5_21) \\sim Ueq, Uanis(C6_21) \\sim Ueq, Uanis(C7_21) \\sim Ueq,
Uanis(S1_22) \\sim Ueq, Uanis(C1_22) \\sim Ueq, Uanis(C2_22) \\sim Ueq,
Uanis(C3_22) \\sim Ueq, Uanis(C4_22) \\sim Ueq, Uanis(C5_22) \\sim Ueq,
Uanis(C6_22) \\sim Ueq, Uanis(C7_22) \\sim Ueq, Uanis(S1_23) \\sim Ueq,
Uanis(C1_23) \\sim Ueq, Uanis(C2_23) \\sim Ueq, Uanis(C3_23) \\sim Ueq,
Uanis(C4_23) \\sim Ueq, Uanis(C5_23) \\sim Ueq, Uanis(C6_23) \\sim Ueq,
Uanis(C7_23) \\sim Ueq, Uanis(S1_24) \\sim Ueq, Uanis(C1_24) \\sim Ueq,
Uanis(C2_24) \\sim Ueq, Uanis(C3_24) \\sim Ueq, Uanis(C4_24) \\sim Ueq,
Uanis(C5_24) \\sim Ueq, Uanis(C6_24) \\sim Ueq, Uanis(C7_24) \\sim Ueq,
Uanis(S1_25) \\sim Ueq, Uanis(C1_25) \\sim Ueq, Uanis(C2_25) \\sim Ueq,
Uanis(C3_25) \\sim Ueq, Uanis(C4_25) \\sim Ueq, Uanis(C5_25) \\sim Ueq,
Uanis(C6_25) \\sim Ueq, Uanis(C7_25) \\sim Ueq, Uanis(S1_26) \\sim Ueq,
Uanis(C1_26) \\sim Ueq, Uanis(C2_26) \\sim Ueq, Uanis(C3_26) \\sim Ueq,
Uanis(C4_26) \\sim Ueq, Uanis(C5_26) \\sim Ueq, Uanis(C6_26) \\sim Ueq,
Uanis(C7_26) \\sim Ueq, Uanis(S1_27) \\sim Ueq, Uanis(C1_27) \\sim Ueq,
Uanis(C2_27) \\sim Ueq, Uanis(C3_27) \\sim Ueq, Uanis(C4_27) \\sim Ueq,
Uanis(C5_27) \\sim Ueq, Uanis(C6_27) \\sim Ueq, Uanis(C7_27) \\sim Ueq,
Uanis(S1_28) \\sim Ueq, Uanis(C1_28) \\sim Ueq, Uanis(C2_28) \\sim Ueq,
Uanis(C3_28) \\sim Ueq, Uanis(C4_28) \\sim Ueq, Uanis(C5_28) \\sim Ueq,
Uanis(C6_28) \\sim Ueq, Uanis(C7_28) \\sim Ueq, Uanis(S1_29) \\sim Ueq,
Uanis(C1_29) \\sim Ueq, Uanis(C2_29) \\sim Ueq, Uanis(C3_29) \\sim Ueq,
Uanis(C4_29) \\sim Ueq, Uanis(C5_29) \\sim Ueq, Uanis(C6_29) \\sim Ueq,
Uanis(C7_29) \\sim Ueq, Uanis(S1_30) \\sim Ueq, Uanis(C1_30) \\sim Ueq,
Uanis(C2_30) \\sim Ueq, Uanis(C3_30) \\sim Ueq, Uanis(C4_30) \\sim Ueq,
Uanis(C5_30) \\sim Ueq, Uanis(C6_30) \\sim Ueq, Uanis(C7_30) \\sim Ueq,
Uanis(S1_31) \\sim Ueq, Uanis(C1_31) \\sim Ueq, Uanis(C2_31) \\sim Ueq,
Uanis(C3_31) \\sim Ueq, Uanis(C4_31) \\sim Ueq, Uanis(C5_31) \\sim Ueq,
Uanis(C6_31) \\sim Ueq, Uanis(C7_31) \\sim Ueq, Uanis(S1_32) \\sim Ueq,
Uanis(C1_32) \\sim Ueq, Uanis(C2_32) \\sim Ueq, Uanis(C3_32) \\sim Ueq,
Uanis(C4_32) \\sim Ueq, Uanis(C5_32) \\sim Ueq, Uanis(C6_32) \\sim Ueq,
Uanis(C7_32) \\sim Ueq, Uanis(S1_33) \\sim Ueq, Uanis(C1_33) \\sim Ueq,
Uanis(C2_33) \\sim Ueq, Uanis(C3_33) \\sim Ueq, Uanis(C4_33) \\sim Ueq,
Uanis(C5_33) \\sim Ueq, Uanis(C6_33) \\sim Ueq, Uanis(C7_33) \\sim Ueq,
Uanis(S1_34) \\sim Ueq, Uanis(C1_34) \\sim Ueq, Uanis(C2_34) \\sim Ueq,
Uanis(C3_34) \\sim Ueq, Uanis(C4_34) \\sim Ueq, Uanis(C5_34) \\sim Ueq,
Uanis(C6_34) \\sim Ueq, Uanis(C7_34) \\sim Ueq, Uanis(S1_35) \\sim Ueq,
Uanis(C1_35) \\sim Ueq, Uanis(C2_35) \\sim Ueq, Uanis(C3_35) \\sim Ueq,
Uanis(C4_35) \\sim Ueq, Uanis(C5_35) \\sim Ueq, Uanis(C6_35) \\sim Ueq,
Uanis(C7_35) \\sim Ueq, Uanis(S1_36) \\sim Ueq, Uanis(C1_36) \\sim Ueq,
Uanis(C2_36) \\sim Ueq, Uanis(C3_36) \\sim Ueq, Uanis(C4_36) \\sim Ueq,
Uanis(C5_36) \\sim Ueq, Uanis(C6_36) \\sim Ueq, Uanis(C7_36) \\sim Ueq,
Uanis(S1_37) \\sim Ueq, Uanis(C1_37) \\sim Ueq, Uanis(C2_37) \\sim Ueq,
Uanis(C3_37) \\sim Ueq, Uanis(C4_37) \\sim Ueq, Uanis(C5_37) \\sim Ueq,
Uanis(C6_37) \\sim Ueq, Uanis(C7_37) \\sim Ueq, Uanis(S1_38) \\sim Ueq,
Uanis(C1_38) \\sim Ueq, Uanis(C2_38) \\sim Ueq, Uanis(C3_38) \\sim Ueq,
Uanis(C4_38) \\sim Ueq, Uanis(C5_38) \\sim Ueq, Uanis(C6_38) \\sim Ueq,
Uanis(C7_38) \\sim Ueq, Uanis(S1_39) \\sim Ueq, Uanis(C1_39) \\sim Ueq,
Uanis(C2_39) \\sim Ueq, Uanis(C3_39) \\sim Ueq, Uanis(C4_39) \\sim Ueq,
Uanis(C5_39) \\sim Ueq, Uanis(C6_39) \\sim Ueq, Uanis(C7_39) \\sim Ueq,
Uanis(S1_40) \\sim Ueq, Uanis(C1_40) \\sim Ueq, Uanis(C2_40) \\sim Ueq,
Uanis(C3_40) \\sim Ueq, Uanis(C4_40) \\sim Ueq, Uanis(C5_40) \\sim Ueq,
Uanis(C6_40) \\sim Ueq, Uanis(C7_40) \\sim Ueq, Uanis(S1_41) \\sim Ueq,
Uanis(C1_41) \\sim Ueq, Uanis(C2_41) \\sim Ueq, Uanis(C3_41) \\sim Ueq,
Uanis(C4_41) \\sim Ueq, Uanis(C5_41) \\sim Ueq, Uanis(C6_41) \\sim Ueq,
Uanis(C7_41) \\sim Ueq, Uanis(S1_42) \\sim Ueq, Uanis(C1_42) \\sim Ueq,
Uanis(C2_42) \\sim Ueq, Uanis(C3_42) \\sim Ueq, Uanis(C4_42) \\sim Ueq,
Uanis(C5_42) \\sim Ueq, Uanis(C6_42) \\sim Ueq, Uanis(C7_42) \\sim Ueq,
Uanis(S1_44) \\sim Ueq, Uanis(C1_44) \\sim Ueq, Uanis(C2_44) \\sim Ueq,
Uanis(C3_44) \\sim Ueq, Uanis(C4_44) \\sim Ueq, Uanis(C5_44) \\sim Ueq,
Uanis(C6_44) \\sim Ueq, Uanis(C7_44) \\sim Ueq, Uanis(S1_45) \\sim Ueq,
Uanis(C1_45) \\sim Ueq, Uanis(C2_45) \\sim Ueq, Uanis(C3_45) \\sim Ueq,
Uanis(C4_45) \\sim Ueq, Uanis(C5_45) \\sim Ueq, Uanis(C6_45) \\sim Ueq,
Uanis(C7_45) \\sim Ueq, Uanis(S1_46) \\sim Ueq, Uanis(C1_46) \\sim Ueq,
Uanis(C2_46) \\sim Ueq, Uanis(C3_46) \\sim Ueq, Uanis(C4_46) \\sim Ueq,
Uanis(C5_46) \\sim Ueq, Uanis(C6_46) \\sim Ueq, Uanis(C7_46) \\sim Ueq,
Uanis(S1_47) \\sim Ueq, Uanis(C1_47) \\sim Ueq, Uanis(C2_47) \\sim Ueq,
Uanis(C3_47) \\sim Ueq, Uanis(C4_47) \\sim Ueq, Uanis(C5_47) \\sim Ueq,
Uanis(C6_47) \\sim Ueq, Uanis(C7_47) \\sim Ueq, Uanis(S1_43) \\sim Ueq,
Uanis(C1_43) \\sim Ueq, Uanis(C2_43) \\sim Ueq, Uanis(C3_43) \\sim Ueq,
Uanis(C4_43) \\sim Ueq, Uanis(C5_43) \\sim Ueq, Uanis(C6_43) \\sim Ueq,
Uanis(C7_43) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
6. Rigid body (RIGU) restrains
 S1_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3
 S1_4, C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4
 S1_5, C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5
 S1_6, C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6
 S1_7, C1_7, C2_7, C3_7, C4_7, C5_7, C6_7, C7_7
 S1_8, C1_8, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8
 S1_9, C1_9, C2_9, C3_9, C4_9, C5_9, C6_9, C7_9
 S1_10, C1_10, C2_10, C3_10, C4_10, C5_10, C6_10, C7_10
 S1_11, C1_11, C2_11, C3_11, C4_11, C5_11, C6_11, C7_11
 S1_12, C1_12, C2_12, C3_12, C4_12, C5_12, C6_12, C7_12
 S1_13, C1_13, C2_13, C3_13, C4_13, C5_13, C6_13, C7_13
 S1_14, C1_14, C2_14, C3_14, C4_14, C5_14, C6_14, C7_14
 S1_15, C1_15, C2_15, C3_15, C4_15, C5_15, C6_15, C7_15
 S1_16, C1_16, C2_16, C3_16, C4_16, C5_16, C6_16, C7_16
 S1_17, C1_17, C2_17, C3_17, C4_17, C5_17, C6_17, C7_17
 S1_18, C1_18, C2_18, C3_18, C4_18, C5_18, C6_18, C7_18
 S1_19, C1_19, C2_19, C3_19, C4_19, C5_19, C6_19, C7_19
 S1_21, C1_21, C2_21, C3_21, C4_21, C5_21, C6_21, C7_21
 S1_22, C1_22, C2_22, C3_22, C4_22, C5_22, C6_22, C7_22
 S1_23, C1_23, C2_23, C3_23, C4_23, C5_23, C6_23, C7_23
 S1_24, C1_24, C2_24, C3_24, C4_24, C5_24, C6_24, C7_24
 S1_25, C1_25, C2_25, C3_25, C4_25, C5_25, C6_25, C7_25
 S1_26, C1_26, C2_26, C3_26, C4_26, C5_26, C6_26, C7_26
 S1_27, C1_27, C2_27, C3_27, C4_27, C5_27, C6_27, C7_27
 S1_28, C1_28, C2_28, C3_28, C4_28, C5_28, C6_28, C7_28
 S1_29, C1_29, C2_29, C3_29, C4_29, C5_29, C6_29, C7_29
 S1_30, C1_30, C2_30, C3_30, C4_30, C5_30, C6_30, C7_30
 S1_31, C1_31, C2_31, C3_31, C4_31, C5_31, C6_31, C7_31
 S1_32, C1_32, C2_32, C3_32, C4_32, C5_32, C6_32, C7_32
 S1_33, C1_33, C2_33, C3_33, C4_33, C5_33, C6_33, C7_33
 S1_34, C1_34, C2_34, C3_34, C4_34, C5_34, C6_34, C7_34
 S1_35, C1_35, C2_35, C3_35, C4_35, C5_35, C6_35, C7_35
 S1_36, C1_36, C2_36, C3_36, C4_36, C5_36, C6_36, C7_36
 S1_37, C1_37, C2_37, C3_37, C4_37, C5_37, C6_37, C7_37
 S1_38, C1_38, C2_38, C3_38, C4_38, C5_38, C6_38, C7_38
 S1_39, C1_39, C2_39, C3_39, C4_39, C5_39, C6_39, C7_39
 S1_40, C1_40, C2_40, C3_40, C4_40, C5_40, C6_40, C7_40
 S1_41, C1_41, C2_41, C3_41, C4_41, C5_41, C6_41, C7_41
 S1_42, C1_42, C2_42, C3_42, C4_42, C5_42, C6_42, C7_42
 S1_44, C1_44, C2_44, C3_44, C4_44, C5_44, C6_44, C7_44
 S1_45, C1_45, C2_45, C3_45, C4_45, C5_45, C6_45, C7_45
 S1_46, C1_46, C2_46, C3_46, C4_46, C5_46, C6_46, C7_46
 S1_47, C1_47, C2_47, C3_47, C4_47, C5_47, C6_47, C7_47
 S1_43, C1_43, C2_43, C3_43, C4_43, C5_43, C6_43, C7_43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{S1_4, C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4}
{S1_5, C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5}
{S1_6, C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6}
{S1_7, C1_7, C2_7, C3_7, C4_7, C5_7, C6_7, C7_7}
{S1_8, C1_8, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8}
{S1_9, C1_9, C2_9, C3_9, C4_9, C5_9, C6_9, C7_9}
{S1_10, C1_10, C2_10, C3_10, C4_10, C5_10, C6_10, C7_10}
{S1_11, C1_11, C2_11, C3_11, C4_11, C5_11, C6_11, C7_11}
{S1_12, C1_12, C2_12, C3_12, C4_12, C5_12, C6_12, C7_12}
{S1_13, C1_13, C2_13, C3_13, C4_13, C5_13, C6_13, C7_13}
{S1_14, C1_14, C2_14, C3_14, C4_14, C5_14, C6_14, C7_14}
{S1_15, C1_15, C2_15, C3_15, C4_15, C5_15, C6_15, C7_15}
{S1_16, C1_16, C2_16, C3_16, C4_16, C5_16, C6_16, C7_16}
{S1_17, C1_17, C2_17, C3_17, C4_17, C5_17, C6_17, C7_17}
{S1_18, C1_18, C2_18, C3_18, C4_18, C5_18, C6_18, C7_18}
{S1_19, C1_19, C2_19, C3_19, C4_19, C5_19, C6_19, C7_19}
{S1_21, C1_21, C2_21, C3_21, C4_21, C5_21, C6_21, C7_21}
{S1_22, C1_22, C2_22, C3_22, C4_22, C5_22, C6_22, C7_22}
{S1_23, C1_23, C2_23, C3_23, C4_23, C5_23, C6_23, C7_23}
{S1_24, C1_24, C2_24, C3_24, C4_24, C5_24, C6_24, C7_24}
{S1_25, C1_25, C2_25, C3_25, C4_25, C5_25, C6_25, C7_25}
{S1_26, C1_26, C2_26, C3_26, C4_26, C5_26, C6_26, C7_26}
{S1_27, C1_27, C2_27, C3_27, C4_27, C5_27, C6_27, C7_27}
{S1_28, C1_28, C2_28, C3_28, C4_28, C5_28, C6_28, C7_28}
{S1_29, C1_29, C2_29, C3_29, C4_29, C5_29, C6_29, C7_29}
{S1_30, C1_30, C2_30, C3_30, C4_30, C5_30, C6_30, C7_30}
{S1_31, C1_31, C2_31, C3_31, C4_31, C5_31, C6_31, C7_31}
{S1_32, C1_32, C2_32, C3_32, C4_32, C5_32, C6_32, C7_32}
{S1_33, C1_33, C2_33, C3_33, C4_33, C5_33, C6_33, C7_33}
{S1_34, C1_34, C2_34, C3_34, C4_34, C5_34, C6_34, C7_34}
{S1_35, C1_35, C2_35, C3_35, C4_35, C5_35, C6_35, C7_35}
{S1_36, C1_36, C2_36, C3_36, C4_36, C5_36, C6_36, C7_36}
{S1_37, C1_37, C2_37, C3_37, C4_37, C5_37, C6_37, C7_37}
{S1_38, C1_38, C2_38, C3_38, C4_38, C5_38, C6_38, C7_38}
{S1_39, C1_39, C2_39, C3_39, C4_39, C5_39, C6_39, C7_39}
{S1_40, C1_40, C2_40, C3_40, C4_40, C5_40, C6_40, C7_40}
{S1_41, C1_41, C2_41, C3_41, C4_41, C5_41, C6_41, C7_41}
{S1_42, C1_42, C2_42, C3_42, C4_42, C5_42, C6_42, C7_42}
{S1_44, C1_44, C2_44, C3_44, C4_44, C5_44, C6_44, C7_44}
{S1_45, C1_45, C2_45, C3_45, C4_45, C5_45, C6_45, C7_45}
{S1_46, C1_46, C2_46, C3_46, C4_46, C5_46, C6_46, C7_46}
{S1_47, C1_47, C2_47, C3_47, C4_47, C5_47, C6_47, C7_47}
{S1_43, C1_43, C2_43, C3_43, C4_43, C5_43, C6_43, C7_43}
as
{S1_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3} sigma for 1-2: 0.01 1-3: 0.04
8.a Everything fixed:
 S1
8.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2),
 C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5),
  C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6),
 C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3),
  C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5),
 C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2),
  C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3),
 C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6),
  C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2),
 C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5),
  C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6),
 C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3),
  C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5),
 C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2),
  C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3),
 C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6),
  C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2),
 C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5), C6(H6), C2(H2), C3(H3), C5(H5),
  C6(H6), C2(H2), C3(H3), C5(H5), C6(H6)
8.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6)
8.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,
 H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C),
 C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,
 H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C),
 C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,
 H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C),
 C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,
 H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C),
 C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,
 H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ni22 Ni 0.972600 0.303940 0.601670 0.1279(15) Uani 1 1 d . . . . .
Ni15 Ni 1.010930 0.198730 0.572730 0.1105(12) Uani 1 1 d . . . . .
Ni16 Ni 1.057780 0.111680 0.597540 0.1178(13) Uani 1 1 d . . . . .
Ni17 Ni 1.081570 0.090530 0.689810 0.1120(12) Uani 1 1 d . . . . .
Ni2 Ni 1.051190 0.143490 0.899580 0.224(3) Uani 1 1 d . U . . .
Ni3 Ni 1.034020 0.229740 0.918360 0.336(4) Uani 1 1 d . U . . .
Ni4 Ni 0.967560 0.328120 0.910060 0.340(4) Uani 1 1 d . U . . .
Ni18 Ni 0.446260 0.890970 0.599600 0.1128(13) Uani 1 1 d . . . . .
Ni19 Ni 0.492040 0.803480 0.578710 0.1049(12) Uani 1 1 d . . . . .
Ni20 Ni 0.532580 0.700220 0.604230 0.0990(11) Uani 1 1 d . . . . .
Ni21 Ni 0.560190 0.628790 0.669130 0.1098(13) Uani 1 1 d . . . . .
Ni12 Ni 0.577750 0.589080 0.768800 0.1224(13) Uani 1 1 d . . . . .
Ni13 Ni 0.580520 0.596110 0.867140 0.1413(15) Uani 1 1 d . . . . .
Ni1 Ni 0.435760 0.904170 0.797080 0.177(2) Uani 1 1 d . . . . .
Ni7 Ni 0.936290 0.410130 0.862290 0.321(5) Uani 1 1 d . . . . .
Ni8 Ni 0.425580 0.914380 0.691720 0.1506(19) Uani 1 1 d . . . . .
Ni9 Ni 0.947540 0.374530 0.666710 0.169(2) Uani 1 1 d . . . . .
Ni10 Ni 0.931470 0.415620 0.768620 0.212(3) Uani 1 1 d . . . . .
Ni11 Ni 1.080350 0.106120 0.796160 0.204(3) Uani 1 1 d . . . . .
Ni14 Ni 0.543220 0.675530 0.912220 0.186(2) Uani 1 1 d . . . . .
Ni5 Ni 0.493850 0.777080 0.918450 0.266(4) Uani 1 1 d . . . . .
Ni6 Ni 0.449080 0.870370 0.889600 0.221(3) Uani 1 1 d . . . . .
S1_3 S 0.567920 0.776750 0.604570 0.0989(19) Uani 1 1 d D U . . .
C1_3 C 0.623563 0.784192 0.564058 0.121(4) Uani 1 1 d DG U . . .
C2_3 C 0.672382 0.817029 0.573218 0.133(5) Uani 1 1 d DG U . . .
H2_3 H 0.675619 0.834958 0.600573 0.159 Uiso 1 1 calc R U . . .
C3_3 C 0.716466 0.823631 0.542354 0.140(5) Uani 1 1 d DG U . . .
H3_3 H 0.749831 0.846074 0.548614 0.168 Uiso 1 1 calc R U . . .
C4_3 C 0.711730 0.797398 0.502329 0.150(5) Uani 1 1 d DG U . . .
C5_3 C 0.662911 0.764562 0.493168 0.143(5) Uani 1 1 d DG U . . .
H5_3 H 0.659675 0.746632 0.465813 0.171 Uiso 1 1 calc R U . . .
C6_3 C 0.618828 0.757958 0.524033 0.135(5) Uani 1 1 d DG U . . .
H6_3 H 0.585462 0.735516 0.517772 0.162 Uiso 1 1 calc R U . . .
C7_3 C 0.760150 0.804790 0.468720 0.175(8) Uani 1 1 d D U . . .
H7A_3 H 0.746759 0.790410 0.439810 0.262 Uiso 1 1 calc R U . . .
H7B_3 H 0.791988 0.788808 0.479725 0.262 Uiso 1 1 calc R U . . .
H7C_3 H 0.772900 0.839915 0.464970 0.262 Uiso 1 1 calc R U . . .
S1_4 S 0.481600 0.953860 0.639670 0.124(2) Uani 1 1 d D U . . .
C1_4 C 0.449220 1.001210 0.613680 0.131(4) Uani 1 1 d D U . . .
C2_4 C 0.417840 1.029900 0.638420 0.140(4) Uani 1 1 d D U . . .
H2_4 H 0.413644 1.024166 0.669697 0.168 Uiso 1 1 calc R U . . .
C3_4 C 0.392380 1.066660 0.619090 0.145(5) Uani 1 1 d D U . . .
H3_4 H 0.370829 1.085880 0.636919 0.174 Uiso 1 1 calc R U . . .
C4_4 C 0.398190 1.075500 0.573980 0.144(5) Uani 1 1 d D U . . .
C5_4 C 0.429260 1.047460 0.548430 0.138(5) Uani 1 1 d D U . . .
H5_4 H 0.433478 1.053429 0.517190 0.166 Uiso 1 1 calc R U . . .
C6_4 C 0.454520 1.010310 0.568430 0.135(4) Uani 1 1 d D U . . .
H6_4 H 0.475793 0.990877 0.550581 0.162 Uiso 1 1 calc R U . . .
C7_4 C 0.370000 1.116360 0.552190 0.173(8) Uani 1 1 d D U . . .
H7A_4 H 0.395066 1.147614 0.555557 0.259 Uiso 1 1 calc R U . . .
H7B_4 H 0.333517 1.118543 0.566814 0.259 Uiso 1 1 calc R U . . .
H7C_4 H 0.363373 1.109077 0.520251 0.259 Uiso 1 1 calc R U . . .
S1_5 S 0.368920 0.900690 0.634860 0.121(2) Uani 1 1 d D U . . .
C1_5 C 0.318550 0.847180 0.641960 0.126(4) Uani 1 1 d D U . . .
C2_5 C 0.334760 0.802130 0.651490 0.127(5) Uani 1 1 d D U . . .
H2_5 H 0.374090 0.799130 0.654420 0.153 Uiso 1 1 calc R U . . .
C3_5 C 0.294440 0.761490 0.656790 0.138(5) Uani 1 1 d D U . . .
H3_5 H 0.306360 0.730770 0.663393 0.165 Uiso 1 1 calc R U . . .
C4_5 C 0.237440 0.764620 0.652700 0.149(5) Uani 1 1 d D U . . .
C5_5 C 0.220270 0.809030 0.643240 0.144(5) Uani 1 1 d D U . . .
H5_5 H 0.180877 0.811800 0.640338 0.173 Uiso 1 1 calc R U . . .
C6_5 C 0.261080 0.849790 0.637970 0.137(5) Uani 1 1 d D U . . .
H6_5 H 0.249047 0.880475 0.631403 0.165 Uiso 1 1 calc R U . . .
C7_5 C 0.193130 0.719100 0.658590 0.177(8) Uani 1 1 d D U . . .
H7A_5 H 0.156355 0.729116 0.666489 0.265 Uiso 1 1 calc R U . . .
H7B_5 H 0.205572 0.698652 0.682553 0.265 Uiso 1 1 calc R U . . .
H7C_5 H 0.189087 0.700380 0.630501 0.265 Uiso 1 1 calc R U . . .
S1_6 S 0.525730 0.880940 0.569270 0.121(2) Uani 1 1 d D U . . .
C1_6 C 0.587930 0.898550 0.602410 0.130(4) Uani 1 1 d D U . . .
C2_6 C 0.589230 0.884640 0.646650 0.137(5) Uani 1 1 d D U . . .
H2_6 H 0.556809 0.865591 0.659415 0.164 Uiso 1 1 calc R U . . .
C3_6 C 0.637080 0.898130 0.672410 0.141(5) Uani 1 1 d D U . . .
H3_6 H 0.637586 0.888511 0.702964 0.169 Uiso 1 1 calc R U . . .
C4_6 C 0.684180 0.925430 0.654270 0.145(5) Uani 1 1 d D U . . .
C5_6 C 0.683800 0.939820 0.610250 0.143(5) Uani 1 1 d D U . . .
H5_6 H 0.716419 0.958727 0.597629 0.171 Uiso 1 1 calc R U . . .
C6_6 C 0.634960 0.926330 0.584350 0.134(5) Uani 1 1 d D U . . .
H6_6 H 0.634133 0.936410 0.553939 0.161 Uiso 1 1 calc R U . . .
C7_6 C 0.737390 0.940250 0.683370 0.177(8) Uani 1 1 d D U . . .
H7A_6 H 0.751642 0.910764 0.694461 0.265 Uiso 1 1 calc R U . . .
H7B_6 H 0.727652 0.959938 0.708835 0.265 Uiso 1 1 calc R U . . .
H7C_6 H 0.766919 0.959530 0.665432 0.265 Uiso 1 1 calc R U . . .
S1_7 S 0.411330 0.828960 0.558090 0.111(2) Uani 1 1 d D U . . .
C1_7 C 0.415090 0.853850 0.503320 0.146(4) Uani 1 1 d D U . . .
C2_7 C 0.395540 0.897930 0.495720 0.159(5) Uani 1 1 d D U . . .
H2_7 H 0.380389 0.914232 0.519996 0.190 Uiso 1 1 calc R U . . .
C3_7 C 0.397420 0.918830 0.453990 0.172(5) Uani 1 1 d D U . . .
H3_7 H 0.383640 0.949251 0.449724 0.207 Uiso 1 1 calc R U . . .
C4_7 C 0.419080 0.896070 0.418370 0.177(5) Uani 1 1 d D U . . .
C5_7 C 0.438900 0.852100 0.425010 0.178(5) Uani 1 1 d D U . . .
H5_7 H 0.454057 0.835990 0.400615 0.213 Uiso 1 1 calc R U . . .
C6_7 C 0.436750 0.831150 0.467570 0.164(5) Uani 1 1 d D U . . .
H6_7 H 0.450471 0.800716 0.471915 0.197 Uiso 1 1 calc R U . . .
C7_7 C 0.421080 0.919480 0.371850 0.200(8) Uani 1 1 d D U . . .
H7A_7 H 0.387923 0.936710 0.367767 0.300 Uiso 1 1 calc R U . . .
H7B_7 H 0.420485 0.893927 0.348888 0.300 Uiso 1 1 calc R U . . .
H7C_7 H 0.456114 0.942801 0.369090 0.300 Uiso 1 1 calc R U . . .
S1_8 S 0.452350 0.730300 0.595990 0.111(2) Uani 1 1 d D U . . .
C1_8 C 0.411250 0.699540 0.551570 0.133(4) Uani 1 1 d D U . . .
C2_8 C 0.352800 0.696660 0.550090 0.148(5) Uani 1 1 d D U . . .
H2_8 H 0.333436 0.711331 0.573156 0.177 Uiso 1 1 calc R U . . .
C3_8 C 0.322280 0.672500 0.515160 0.162(5) Uani 1 1 d D U . . .
H3_8 H 0.281927 0.670651 0.514398 0.195 Uiso 1 1 calc R U . . .
C4_8 C 0.349360 0.651160 0.481590 0.165(5) Uani 1 1 d D U . . .
C5_8 C 0.407610 0.653610 0.482430 0.162(5) Uani 1 1 d D U . . .
H5_8 H 0.426795 0.638891 0.459288 0.194 Uiso 1 1 calc R U . . .
C6_8 C 0.437970 0.677940 0.517640 0.149(5) Uani 1 1 d D U . . .
H6_8 H 0.478320 0.679747 0.518359 0.179 Uiso 1 1 calc R U . . .
C7_8 C 0.314810 0.624430 0.442930 0.192(9) Uani 1 1 d D U . . .
H7A_8 H 0.335422 0.631221 0.414757 0.288 Uiso 1 1 calc R U . . .
H7B_8 H 0.277556 0.635917 0.440757 0.288 Uiso 1 1 calc R U . . .
H7C_8 H 0.309391 0.589085 0.448590 0.288 Uiso 1 1 calc R U . . .
S1_9 S 0.611010 0.667880 0.615250 0.115(2) Uani 1 1 d D U . . .
C1_9 C 0.670660 0.710090 0.633470 0.121(4) Uani 1 1 d D U . . .
C2_9 C 0.667440 0.742670 0.667950 0.129(5) Uani 1 1 d D U . . .
H2_9 H 0.632050 0.742801 0.682709 0.154 Uiso 1 1 calc R U . . .
C3_9 C 0.713820 0.775150 0.681830 0.137(5) Uani 1 1 d D U . . .
H3_9 H 0.710249 0.797162 0.705863 0.164 Uiso 1 1 calc R U . . .
C4_9 C 0.765080 0.775580 0.660850 0.136(5) Uani 1 1 d D U . . .
C5_9 C 0.769470 0.743550 0.626330 0.135(5) Uani 1 1 d D U . . .
H5_9 H 0.804904 0.743789 0.611550 0.161 Uiso 1 1 calc R U . . .
C6_9 C 0.722690 0.710800 0.612770 0.127(5) Uani 1 1 d D U . . .
H6_9 H 0.726460 0.688573 0.588950 0.152 Uiso 1 1 calc R U . . .
C7_9 C 0.817120 0.811430 0.675870 0.176(8) Uani 1 1 d D U . . .
H7A_9 H 0.837567 0.825508 0.649447 0.263 Uiso 1 1 calc R U . . .
H7B_9 H 0.842509 0.794011 0.693960 0.263 Uiso 1 1 calc R U . . .
H7C_9 H 0.804585 0.837712 0.693814 0.263 Uiso 1 1 calc R U . . .
S1_10 S 0.499940 0.619870 0.612470 0.121(2) Uani 1 1 d D U . . .
C1_10 C 0.425480 0.609110 0.622060 0.136(4) Uani 1 1 d D U . . .
C2_10 C 0.401170 0.630670 0.657360 0.142(5) Uani 1 1 d D U . . .
H2_10 H 0.424462 0.651890 0.677272 0.171 Uiso 1 1 calc R U . . .
C3_10 C 0.343250 0.621550 0.663850 0.143(5) Uani 1 1 d D U . . .
H3_10 H 0.326804 0.636560 0.688297 0.171 Uiso 1 1 calc R U . . .
C4_10 C 0.308940 0.591050 0.635460 0.148(5) Uani 1 1 d D U . . .
C5_10 C 0.332230 0.569250 0.599980 0.147(5) Uani 1 1 d D U . . .
H5_10 H 0.308697 0.548223 0.580068 0.176 Uiso 1 1 calc R U . . .
C6_10 C 0.390790 0.578460 0.593690 0.141(5) Uani 1 1 d D U . . .
H6_10 H 0.407253 0.563317 0.569331 0.170 Uiso 1 1 calc R U . . .
C7_10 C 0.244480 0.581250 0.643290 0.164(7) Uani 1 1 d D U . . .
H7A_10 H 0.227349 0.610460 0.635320 0.246 Uiso 1 1 calc R U . . .
H7B_10 H 0.237209 0.573432 0.674949 0.246 Uiso 1 1 calc R U . . .
H7C_10 H 0.227657 0.553591 0.624609 0.246 Uiso 1 1 calc R U . . .
S1_11 S 0.623480 0.642850 0.723840 0.114(2) Uani 1 1 d D U . . .
C1_11 C 0.688570 0.622320 0.708980 0.105(4) Uani 1 1 d D U . . .
C2_11 C 0.739820 0.646150 0.725150 0.115(4) Uani 1 1 d D U . . .
H2_11 H 0.739819 0.673681 0.744363 0.138 Uiso 1 1 calc R U . . .
C3_11 C 0.790910 0.631030 0.714140 0.119(4) Uani 1 1 d D U . . .
H3_11 H 0.825588 0.648139 0.725701 0.143 Uiso 1 1 calc R U . . .
C4_11 C 0.791930 0.591340 0.686530 0.117(4) Uani 1 1 d D U . . .
C5_11 C 0.741610 0.567140 0.670110 0.114(4) Uani 1 1 d D U . . .
H5_11 H 0.741928 0.539583 0.650980 0.136 Uiso 1 1 calc R U . . .
C6_11 C 0.689980 0.582560 0.681200 0.110(4) Uani 1 1 d D U . . .
H6_11 H 0.655367 0.565488 0.669490 0.133 Uiso 1 1 calc R U . . .
C7_11 C 0.848760 0.574490 0.674330 0.137(7) Uani 1 1 d D U . . .
H7A_11 H 0.848350 0.565620 0.642479 0.206 Uiso 1 1 calc R U . . .
H7B_11 H 0.854391 0.545946 0.692489 0.206 Uiso 1 1 calc R U . . .
H7C_11 H 0.879938 0.601112 0.680208 0.206 Uiso 1 1 calc R U . . .
S1_12 S 0.506330 0.592230 0.723610 0.141(3) Uani 1 1 d D U . . .
C1_12 C 0.482280 0.529760 0.710920 0.150(4) Uani 1 1 d D U . . .
C2_12 C 0.520280 0.496550 0.706660 0.152(5) Uani 1 1 d D U . . .
H2_12 H 0.559916 0.507237 0.710589 0.182 Uiso 1 1 calc R U . . .
C3_12 C 0.501740 0.448120 0.696800 0.155(5) Uani 1 1 d D U . . .
H3_12 H 0.528575 0.425735 0.693926 0.186 Uiso 1 1 calc R U . . .
C4_12 C 0.444770 0.432090 0.691120 0.153(5) Uani 1 1 d D U . . .
C5_12 C 0.406030 0.464310 0.695260 0.158(5) Uani 1 1 d D U . . .
H5_12 H 0.366427 0.453250 0.691659 0.190 Uiso 1 1 calc R U . . .
C6_12 C 0.425010 0.513330 0.704770 0.155(5) Uani 1 1 d D U . . .
H6_12 H 0.398173 0.535786 0.707059 0.186 Uiso 1 1 calc R U . . .
C7_12 C 0.424130 0.378040 0.680220 0.163(8) Uani 1 1 d D U . . .
H7A_12 H 0.393296 0.375828 0.657897 0.244 Uiso 1 1 calc R U . . .
H7B_12 H 0.410062 0.360968 0.707588 0.244 Uiso 1 1 calc R U . . .
H7C_12 H 0.455856 0.362818 0.668216 0.244 Uiso 1 1 calc R U . . .
S1_13 S 0.648730 0.590510 0.818580 0.119(2) Uani 1 1 d D U . . .
C1_13 C 0.665190 0.530240 0.825930 0.151(4) Uani 1 1 d D U . . .
C2_13 C 0.683440 0.503910 0.791100 0.160(5) Uani 1 1 d D U . . .
H2_13 H 0.687443 0.518123 0.762105 0.191 Uiso 1 1 calc R U . . .
C3_13 C 0.696050 0.457040 0.797670 0.165(5) Uani 1 1 d D U . . .
H3_13 H 0.708681 0.439351 0.773198 0.198 Uiso 1 1 calc R U . . .
C4_13 C 0.690490 0.435790 0.839260 0.175(5) Uani 1 1 d D U . . .
C5_13 C 0.672290 0.461430 0.874500 0.179(5) Uani 1 1 d D U . . .
H5_13 H 0.668239 0.447052 0.903426 0.215 Uiso 1 1 calc R U . . .
C6_13 C 0.659820 0.508600 0.867570 0.174(5) Uani 1 1 d D U . . .
H6_13 H 0.647318 0.526329 0.892068 0.209 Uiso 1 1 calc R U . . .
C7_13 C 0.704510 0.383770 0.846330 0.197(8) Uani 1 1 d D U . . .
H7A_13 H 0.672379 0.360010 0.835930 0.296 Uiso 1 1 calc R U . . .
H7B_13 H 0.711439 0.378589 0.878286 0.296 Uiso 1 1 calc R U . . .
H7C_13 H 0.738684 0.379419 0.829299 0.296 Uiso 1 1 calc R U . . .
S1_14 S 0.529850 0.540440 0.822960 0.181(3) Uani 1 1 d D U . . .
C1_14 C 0.457890 0.551270 0.817260 0.212(5) Uani 1 1 d D U . . .
C2_14 C 0.415030 0.512320 0.813300 0.229(6) Uani 1 1 d D U . . .
H2_14 H 0.423964 0.479786 0.813713 0.275 Uiso 1 1 calc R U . . .
C3_14 C 0.359230 0.520330 0.808740 0.237(7) Uani 1 1 d D U . . .
H3_14 H 0.329934 0.493168 0.805933 0.285 Uiso 1 1 calc R U . . .
C4_14 C 0.345310 0.566920 0.808190 0.241(7) Uani 1 1 d D U . . .
C5_14 C 0.387230 0.606580 0.812110 0.234(7) Uani 1 1 d D U . . .
H5_14 H 0.378099 0.639052 0.811643 0.281 Uiso 1 1 calc R U . . .
C6_14 C 0.443270 0.597860 0.816770 0.225(6) Uani 1 1 d D U . . .
H6_14 H 0.472572 0.624998 0.819726 0.270 Uiso 1 1 calc R U . . .
C7_14 C 0.282800 0.574910 0.803240 0.266(10) Uani 1 1 d D U . . .
H7A_14 H 0.258709 0.550517 0.821112 0.399 Uiso 1 1 calc R U . . .
H7B_14 H 0.271276 0.571462 0.771637 0.399 Uiso 1 1 calc R U . . .
H7C_14 H 0.278455 0.607859 0.813806 0.399 Uiso 1 1 calc R U . . .
S1_15 S 0.495230 0.919790 0.741510 0.147(3) Uani 1 1 d D U . . .
C1_15 C 0.524080 0.982430 0.746700 0.145(4) Uani 1 1 d D U . . .
C2_15 C 0.580990 0.997380 0.738310 0.148(5) Uani 1 1 d D U . . .
H2_15 H 0.604594 0.973814 0.729771 0.178 Uiso 1 1 calc R U . . .
C3_15 C 0.604190 1.045780 0.742080 0.153(5) Uani 1 1 d D U . . .
H3_15 H 0.643473 1.055470 0.736034 0.183 Uiso 1 1 calc R U . . .
C4_15 C 0.570520 1.080140 0.754600 0.156(5) Uani 1 1 d D U . . .
C5_15 C 0.513770 1.066060 0.762940 0.153(5) Uani 1 1 d D U . . .
H5_15 H 0.490321 1.089780 0.771387 0.183 Uiso 1 1 calc R U . . .
C6_15 C 0.490610 1.017180 0.759040 0.143(5) Uani 1 1 d D U . . .
H6_15 H 0.451276 1.007559 0.764935 0.171 Uiso 1 1 calc R U . . .
C7_15 C 0.596390 1.134010 0.758820 0.187(8) Uani 1 1 d D U . . .
H7A_15 H 0.633301 1.139200 0.743650 0.281 Uiso 1 1 calc R U . . .
H7B_15 H 0.601793 1.142723 0.790590 0.281 Uiso 1 1 calc R U . . .
H7C_15 H 0.570650 1.154619 0.744925 0.281 Uiso 1 1 calc R U . . .
S1_16 S 0.380810 0.869070 0.745290 0.150(3) Uani 1 1 d D U . . .
C1_16 C 0.309500 0.881720 0.748810 0.161(4) Uani 1 1 d D U . . .
C2_16 C 0.292750 0.923120 0.730070 0.167(5) Uani 1 1 d D U . . .
H2_16 H 0.319884 0.945726 0.714785 0.200 Uiso 1 1 calc R U . . .
C3_16 C 0.237090 0.932160 0.733220 0.172(5) Uani 1 1 d D U . . .
H3_16 H 0.226143 0.960837 0.720100 0.207 Uiso 1 1 calc R U . . .
C4_16 C 0.197530 0.899880 0.755230 0.178(5) Uani 1 1 d D U . . .
C5_16 C 0.213210 0.858350 0.774140 0.177(5) Uani 1 1 d D U . . .
H5_16 H 0.185934 0.835843 0.789393 0.213 Uiso 1 1 calc R U . . .
C6_16 C 0.269290 0.849600 0.770740 0.173(5) Uani 1 1 d D U . . .
H6_16 H 0.280158 0.820867 0.783808 0.207 Uiso 1 1 calc R U . . .
C7_16 C 0.135670 0.909950 0.758700 0.194(8) Uani 1 1 d D U . . .
H7A_16 H 0.121991 0.918509 0.729054 0.291 Uiso 1 1 calc R U . . .
H7B_16 H 0.133768 0.937189 0.779549 0.291 Uiso 1 1 calc R U . . .
H7C_16 H 0.111706 0.880590 0.769716 0.291 Uiso 1 1 calc R U . . .
S1_17 S 0.529100 0.854010 0.926830 0.178(3) Uani 1 1 d D U . . .
C1_17 C 0.516840 0.873040 0.982410 0.205(5) Uani 1 1 d D U . . .
C2_17 C 0.497270 0.916760 0.990960 0.214(6) Uani 1 1 d D U . . .
H2_17 H 0.490057 0.937405 0.966728 0.256 Uiso 1 1 calc R U . . .
C3_17 C 0.487990 0.930980 1.034370 0.223(6) Uani 1 1 d D U . . .
H3_17 H 0.474483 0.961292 1.039861 0.267 Uiso 1 1 calc R U . . .
C4_17 C 0.498210 0.901490 1.069550 0.232(6) Uani 1 1 d D U . . .
C5_17 C 0.517880 0.857570 1.061860 0.232(6) Uani 1 1 d D U . . .
H5_17 H 0.525174 0.837113 1.086212 0.278 Uiso 1 1 calc R U . . .
C6_17 C 0.526930 0.843540 1.018030 0.223(6) Uani 1 1 d D U . . .
H6_17 H 0.540272 0.813163 1.012511 0.267 Uiso 1 1 calc R U . . .
C7_17 C 0.487930 0.917200 1.117770 0.253(9) Uani 1 1 d D U . . .
H7A_17 H 0.490691 0.952972 1.119246 0.379 Uiso 1 1 calc R U . . .
H7B_17 H 0.516685 0.906244 1.137692 0.379 Uiso 1 1 calc R U . . .
H7C_17 H 0.449837 0.902434 1.127219 0.379 Uiso 1 1 calc R U . . .
S1_18 S 0.374700 0.886390 0.851890 0.253(5) Uani 1 1 d D U . . .
C1_18 C 0.359920 0.943830 0.872450 0.277(6) Uani 1 1 d D U . . .
C2_18 C 0.329880 0.972740 0.846630 0.292(7) Uani 1 1 d D U . . .
H2_18 H 0.316952 0.961763 0.817627 0.351 Uiso 1 1 calc R U . . .
C3_18 C 0.318160 1.017470 0.862110 0.298(7) Uani 1 1 d D U . . .
H3_18 H 0.297436 1.036939 0.843668 0.357 Uiso 1 1 calc R U . . .
C4_18 C 0.336210 1.033980 0.903890 0.296(7) Uani 1 1 d D U . . .
C5_18 C 0.366190 1.005810 0.930230 0.292(7) Uani 1 1 d D U . . .
H5_18 H 0.378876 1.016890 0.959261 0.350 Uiso 1 1 calc R U . . .
C6_18 C 0.378000 0.960870 0.914290 0.288(7) Uani 1 1 d D U . . .
H6_18 H 0.398980 0.941543 0.932667 0.346 Uiso 1 1 calc R U . . .
C7_18 C 0.322920 1.083610 0.920940 0.300(11) Uani 1 1 d D U . . .
H7A_18 H 0.353136 1.109507 0.911582 0.449 Uiso 1 1 calc R U . . .
H7B_18 H 0.320802 1.083051 0.953743 0.449 Uiso 1 1 calc R U . . .
H7C_18 H 0.286326 1.090003 0.908396 0.449 Uiso 1 1 calc R U . . .
S1_19 S 0.490940 0.926810 0.855670 0.216(4) Uani 1 1 d D U . . .
C1_19 C 0.563450 0.922820 0.843360 0.228(6) Uani 1 1 d D U . . .
C2_19 C 0.605030 0.962200 0.850470 0.233(6) Uani 1 1 d D U . . .
H2_19 H 0.594561 0.991759 0.862104 0.279 Uiso 1 1 calc R U . . .
C3_19 C 0.661430 0.959910 0.841170 0.239(7) Uani 1 1 d D U . . .
H3_19 H 0.689325 0.987659 0.846407 0.287 Uiso 1 1 calc R U . . .
C4_19 C 0.677360 0.917530 0.824330 0.240(7) Uani 1 1 d D U . . .
C5_19 C 0.636740 0.877590 0.816900 0.236(7) Uani 1 1 d D U . . .
H5_19 H 0.647436 0.848099 0.805304 0.283 Uiso 1 1 calc R U . . .
C6_19 C 0.579810 0.880460 0.826420 0.234(6) Uani 1 1 d D U . . .
H6_19 H 0.551843 0.852771 0.821146 0.280 Uiso 1 1 calc R U . . .
C7_19 C 0.740020 0.914780 0.813970 0.251(10) Uani 1 1 d D U . . .
H7A_19 H 0.743889 0.907230 0.782109 0.376 Uiso 1 1 calc R U . . .
H7B_19 H 0.753350 0.889023 0.832172 0.376 Uiso 1 1 calc R U . . .
H7C_19 H 0.762950 0.946326 0.820994 0.376 Uiso 1 1 calc R U . . .
S1_21 S 0.514450 0.596400 0.916630 0.195(4) Uani 1 1 d D U . . .
C1_21 C 0.542900 0.569460 0.964240 0.230(5) Uani 1 1 d D U . . .
C2_21 C 0.562300 0.524820 0.960880 0.244(6) Uani 1 1 d D U . . .
H2_21 H 0.560413 0.508423 0.932746 0.293 Uiso 1 1 calc R U . . .
C3_21 C 0.584360 0.503520 0.997490 0.254(7) Uani 1 1 d D U . . .
H3_21 H 0.597404 0.472629 0.994472 0.305 Uiso 1 1 calc R U . . .
C4_21 C 0.587600 0.526660 1.038280 0.255(7) Uani 1 1 d D U . . .
C5_21 C 0.568490 0.571180 1.042560 0.253(7) Uani 1 1 d D U . . .
H5_21 H 0.570534 0.587419 1.070774 0.303 Uiso 1 1 calc R U . . .
C6_21 C 0.546140 0.592370 1.005410 0.241(6) Uani 1 1 d D U . . .
H6_21 H 0.532880 0.623167 1.008471 0.289 Uiso 1 1 calc R U . . .
C7_21 C 0.612260 0.503030 1.079020 0.276(10) Uani 1 1 d D U . . .
H7A_21 H 0.631997 0.476003 1.069066 0.414 Uiso 1 1 calc R U . . .
H7B_21 H 0.581289 0.490423 1.099293 0.414 Uiso 1 1 calc R U . . .
H7C_21 H 0.639289 0.527529 1.094795 0.414 Uiso 1 1 calc R U . . .
S1_22 S 0.459950 0.701980 0.901470 0.218(4) Uani 1 1 d D U . . .
C1_22 C 0.405750 0.669320 0.935070 0.253(6) Uani 1 1 d D U . . .
C2_22 C 0.407260 0.671990 0.981290 0.269(7) Uani 1 1 d D U . . .
H2_22 H 0.438085 0.691785 0.995866 0.323 Uiso 1 1 calc R U . . .
C3_22 C 0.364540 0.646260 1.006700 0.280(7) Uani 1 1 d D U . . .
H3_22 H 0.366211 0.648573 1.038482 0.336 Uiso 1 1 calc R U . . .
C4_22 C 0.319790 0.617430 0.986220 0.281(7) Uani 1 1 d D U . . .
C5_22 C 0.317260 0.614110 0.940260 0.278(7) Uani 1 1 d D U . . .
H5_22 H 0.286413 0.594195 0.925825 0.334 Uiso 1 1 calc R U . . .
C6_22 C 0.360440 0.640280 0.915130 0.265(7) Uani 1 1 d D U . . .
H6_22 H 0.358604 0.638047 0.883348 0.318 Uiso 1 1 calc R U . . .
C7_22 C 0.272500 0.588900 1.014390 0.287(11) Uani 1 1 d D U . . .
H7A_22 H 0.235387 0.596874 1.004386 0.430 Uiso 1 1 calc R U . . .
H7B_22 H 0.278524 0.597911 1.046045 0.430 Uiso 1 1 calc R U . . .
H7C_22 H 0.273349 0.553671 1.010752 0.430 Uiso 1 1 calc R U . . .
S1_23 S 0.574320 0.753220 0.904200 0.189(3) Uani 1 1 d D U . . .
C1_23 C 0.631860 0.785250 0.934680 0.210(5) Uani 1 1 d D U . . .
C2_23 C 0.672990 0.816960 0.913330 0.212(6) Uani 1 1 d D U . . .
H2_23 H 0.670597 0.821777 0.881879 0.255 Uiso 1 1 calc R U . . .
C3_23 C 0.717550 0.841650 0.937630 0.220(6) Uani 1 1 d D U . . .
H3_23 H 0.746058 0.863607 0.923042 0.264 Uiso 1 1 calc R U . . .
C4_23 C 0.720740 0.834460 0.983180 0.229(6) Uani 1 1 d D U . . .
C5_23 C 0.680030 0.802950 1.004900 0.225(6) Uani 1 1 d D U . . .
H5_23 H 0.682432 0.798207 1.036361 0.270 Uiso 1 1 calc R U . . .
C6_23 C 0.635280 0.778140 0.980040 0.220(6) Uani 1 1 d D U . . .
H6_23 H 0.606810 0.756072 0.994548 0.264 Uiso 1 1 calc R U . . .
C7_23 C 0.770580 0.862000 1.009910 0.263(10) Uani 1 1 d D U . . .
H7A_23 H 0.777980 0.895998 0.999562 0.394 Uiso 1 1 calc R U . . .
H7B_23 H 0.804673 0.846157 1.005462 0.394 Uiso 1 1 calc R U . . .
H7C_23 H 0.761031 0.861497 1.041839 0.394 Uiso 1 1 calc R U . . .
S1_24 S 1.025520 0.047740 0.642910 0.116(2) Uani 1 1 d D U . . .
C1_24 C 1.055330 -0.000700 0.616850 0.127(4) Uani 1 1 d D U . . .
C2_24 C 1.086680 -0.030030 0.641210 0.140(5) Uani 1 1 d D U . . .
H2_24 H 1.092501 -0.024330 0.672439 0.168 Uiso 1 1 calc R U . . .
C3_24 C 1.109670 -0.067500 0.620830 0.142(5) Uani 1 1 d D U . . .
H3_24 H 1.131196 -0.087321 0.638212 0.170 Uiso 1 1 calc R U . . .
C4_24 C 1.102020 -0.076690 0.575870 0.136(5) Uani 1 1 d D U . . .
C5_24 C 1.070990 -0.047950 0.550830 0.137(5) Uani 1 1 d D U . . .
H5_24 H 1.065315 -0.053789 0.519607 0.164 Uiso 1 1 calc R U . . .
C6_24 C 1.047990 -0.010210 0.571740 0.131(4) Uani 1 1 d D U . . .
H6_24 H 1.026525 0.009647 0.554343 0.157 Uiso 1 1 calc R U . . .
C7_24 C 1.127860 -0.118590 0.553750 0.152(7) Uani 1 1 d D U . . .
H7A_24 H 1.097668 -0.140808 0.538661 0.227 Uiso 1 1 calc R U . . .
H7B_24 H 1.146132 -0.136627 0.576703 0.227 Uiso 1 1 calc R U . . .
H7C_24 H 1.156318 -0.105152 0.531729 0.227 Uiso 1 1 calc R U . . .
S1_25 S 1.140280 0.102240 0.631660 0.114(2) Uani 1 1 d D U . . .
C1_25 C 1.187480 0.158160 0.636840 0.117(4) Uani 1 1 d D U . . .
C2_25 C 1.169520 0.203050 0.641580 0.116(4) Uani 1 1 d D U . . .
H2_25 H 1.129760 0.204820 0.642171 0.140 Uiso 1 1 calc R U . . .
C3_25 C 1.207350 0.245740 0.645520 0.126(5) Uani 1 1 d D U . . .
H3_25 H 1.193573 0.276297 0.648763 0.151 Uiso 1 1 calc R U . . .
C4_25 C 1.264800 0.243910 0.644740 0.139(5) Uani 1 1 d D U . . .
C5_25 C 1.284090 0.199550 0.640060 0.138(5) Uani 1 1 d D U . . .
H5_25 H 1.323895 0.197981 0.639488 0.166 Uiso 1 1 calc R U . . .
C6_25 C 1.245500 0.156960 0.636160 0.129(4) Uani 1 1 d D U . . .
H6_25 H 1.259289 0.126403 0.632962 0.155 Uiso 1 1 calc R U . . .
C7_25 C 1.307310 0.290990 0.649040 0.158(8) Uani 1 1 d D U . . .
H7A_25 H 1.346291 0.282904 0.648290 0.237 Uiso 1 1 calc R U . . .
H7B_25 H 1.301216 0.307270 0.677489 0.237 Uiso 1 1 calc R U . . .
H7C_25 H 1.301621 0.312919 0.624092 0.237 Uiso 1 1 calc R U . . .
S1_26 S 1.089730 0.172750 0.552350 0.111(2) Uani 1 1 d D U . . .
C1_26 C 1.083750 0.146260 0.497800 0.119(4) Uani 1 1 d D U . . .
C2_26 C 1.066830 0.173060 0.462290 0.126(4) Uani 1 1 d D U . . .
H2_26 H 1.058532 0.205370 0.467221 0.151 Uiso 1 1 calc R U . . .
C3_26 C 1.061930 0.153290 0.419910 0.133(5) Uani 1 1 d D U . . .
H3_26 H 1.050212 0.172076 0.395768 0.159 Uiso 1 1 calc R U . . .
C4_26 C 1.073760 0.106720 0.412020 0.140(5) Uani 1 1 d D U . . .
C5_26 C 1.090600 0.079480 0.446800 0.137(5) Uani 1 1 d D U . . .
H5_26 H 1.098900 0.047201 0.441696 0.164 Uiso 1 1 calc R U . . .
C6_26 C 1.095370 0.099710 0.489630 0.126(4) Uani 1 1 d D U . . .
H6_26 H 1.106941 0.080861 0.513783 0.151 Uiso 1 1 calc R U . . .
C7_26 C 1.068040 0.085250 0.364480 0.166(8) Uani 1 1 d D U . . .
H7A_26 H 1.080189 0.111119 0.342703 0.249 Uiso 1 1 calc R U . . .
H7B_26 H 1.028177 0.071668 0.358616 0.249 Uiso 1 1 calc R U . . .
H7C_26 H 1.092097 0.059238 0.361730 0.249 Uiso 1 1 calc R U . . .
S1_27 S 1.017370 0.088490 0.743150 0.125(2) Uani 1 1 d D U . . .
C1_27 C 0.983110 0.027260 0.750000 0.128(4) Uani 1 1 d D U . . .
C2_27 C 1.013270 -0.009180 0.764230 0.130(5) Uani 1 1 d D U . . .
H2_27 H 1.052915 -0.001574 0.770490 0.156 Uiso 1 1 calc R U . . .
C3_27 C 0.986620 -0.056520 0.769490 0.133(5) Uani 1 1 d D U . . .
H3_27 H 1.008091 -0.081196 0.779302 0.160 Uiso 1 1 calc R U . . .
C4_27 C 0.929600 -0.068370 0.760740 0.137(5) Uani 1 1 d D U . . .
C5_27 C 0.898630 -0.032640 0.746500 0.146(5) Uani 1 1 d D U . . .
H5_27 H 0.858984 -0.040359 0.740294 0.175 Uiso 1 1 calc R U . . .
C6_27 C 0.925990 0.014760 0.741320 0.139(5) Uani 1 1 d D U . . .
H6_27 H 0.904510 0.039402 0.731440 0.167 Uiso 1 1 calc R U . . .
C7_27 C 0.900480 -0.121120 0.766710 0.163(8) Uani 1 1 d D U . . .
H7A_27 H 0.894988 -0.137144 0.737330 0.244 Uiso 1 1 calc R U . . .
H7B_27 H 0.863371 -0.120921 0.780981 0.244 Uiso 1 1 calc R U . . .
H7C_27 H 0.924442 -0.139059 0.785641 0.244 Uiso 1 1 calc R U . . .
S1_28 S 1.131290 0.138660 0.739300 0.139(3) Uani 1 1 d D U . . .
C1_28 C 1.203000 0.127210 0.744100 0.155(4) Uani 1 1 d D U . . .
C2_28 C 1.245500 0.164620 0.755760 0.171(5) Uani 1 1 d D U . . .
H2_28 H 1.235880 0.196422 0.761176 0.205 Uiso 1 1 calc R U . . .
C3_28 C 1.301420 0.157040 0.759740 0.177(5) Uani 1 1 d D U . . .
H3_28 H 1.329921 0.183460 0.767757 0.212 Uiso 1 1 calc R U . . .
C4_28 C 1.316150 0.111360 0.752150 0.173(5) Uani 1 1 d D U . . .
C5_28 C 1.274870 0.073440 0.740440 0.168(5) Uani 1 1 d D U . . .
H5_28 H 1.284819 0.041750 0.735017 0.201 Uiso 1 1 calc R U . . .
C6_28 C 1.218280 0.081490 0.736510 0.158(5) Uani 1 1 d D U . . .
H6_28 H 1.189796 0.055063 0.728477 0.189 Uiso 1 1 calc R U . . .
C7_28 C 1.378510 0.103090 0.756640 0.180(8) Uani 1 1 d D U . . .
H7A_28 H 1.383928 0.072754 0.741082 0.271 Uiso 1 1 calc R U . . .
H7B_28 H 1.388360 0.100496 0.788436 0.271 Uiso 1 1 calc R U . . .
H7C_28 H 1.403170 0.130724 0.743277 0.271 Uiso 1 1 calc R U . . .
S1_29 S 0.975440 0.119610 0.566790 0.1009(19) Uani 1 1 d D U . . .
C1_29 C 0.918210 0.104150 0.604700 0.113(4) Uani 1 1 d D U . . .
C2_29 C 0.868260 0.076700 0.590080 0.124(4) Uani 1 1 d D U . . .
H2_29 H 0.864443 0.066041 0.559758 0.149 Uiso 1 1 calc R U . . .
C3_29 C 0.823920 0.064750 0.619460 0.132(5) Uani 1 1 d D U . . .
H3_29 H 0.789591 0.045793 0.609310 0.158 Uiso 1 1 calc R U . . .
C4_29 C 0.829020 0.080070 0.663350 0.122(4) Uani 1 1 d D U . . .
C5_29 C 0.878260 0.107320 0.678490 0.115(4) Uani 1 1 d D U . . .
H5_29 H 0.881849 0.118121 0.708779 0.138 Uiso 1 1 calc R U . . .
C6_29 C 0.922680 0.118810 0.648800 0.109(4) Uani 1 1 d D U . . .
H6_29 H 0.957182 0.137320 0.659166 0.131 Uiso 1 1 calc R U . . .
C7_29 C 0.779210 0.066260 0.695580 0.155(7) Uani 1 1 d D U . . .
H7A_29 H 0.745990 0.080710 0.685080 0.232 Uiso 1 1 calc R U . . .
H7B_29 H 0.790194 0.078719 0.725656 0.232 Uiso 1 1 calc R U . . .
H7C_29 H 0.769623 0.030528 0.696596 0.232 Uiso 1 1 calc R U . . .
S1_30 S 0.936650 0.225840 0.600670 0.112(2) Uani 1 1 d D U . . .
C1_30 C 0.876710 0.215870 0.563390 0.108(4) Uani 1 1 d D U . . .
C2_30 C 0.828750 0.184880 0.575710 0.108(4) Uani 1 1 d D U . . .
H2_30 H 0.828407 0.169233 0.604077 0.129 Uiso 1 1 calc R U . . .
C3_30 C 0.781190 0.175650 0.548510 0.111(4) Uani 1 1 d D U . . .
H3_30 H 0.748761 0.153978 0.558009 0.133 Uiso 1 1 calc R U . . .
C4_30 C 0.781250 0.198140 0.507550 0.120(4) Uani 1 1 d D U . . .
C5_30 C 0.828360 0.229210 0.494210 0.116(4) Uani 1 1 d D U . . .
H5_30 H 0.828511 0.244786 0.465818 0.139 Uiso 1 1 calc R U . . .
C6_30 C 0.875990 0.237980 0.522200 0.115(4) Uani 1 1 d D U . . .
H6_30 H 0.908476 0.259571 0.512681 0.138 Uiso 1 1 calc R U . . .
C7_30 C 0.728620 0.188340 0.476970 0.139(7) Uani 1 1 d D U . . .
H7A_30 H 0.726842 0.216712 0.457531 0.208 Uiso 1 1 calc R U . . .
H7B_30 H 0.694190 0.182732 0.495335 0.208 Uiso 1 1 calc R U . . .
H7C_30 H 0.731155 0.159306 0.458480 0.208 Uiso 1 1 calc R U . . .
S1_31 S 1.051930 0.271480 0.593620 0.125(2) Uani 1 1 d D U . . .
C1_31 C 1.085700 0.298840 0.545340 0.133(4) Uani 1 1 d D U . . .
C2_31 C 1.054620 0.318820 0.512680 0.153(5) Uani 1 1 d D U . . .
H2_31 H 1.014641 0.317914 0.516124 0.183 Uiso 1 1 calc R U . . .
C3_31 C 1.080880 0.340100 0.475080 0.157(5) Uani 1 1 d D U . . .
H3_31 H 1.058923 0.353675 0.452798 0.189 Uiso 1 1 calc R U . . .
C4_31 C 1.138530 0.341760 0.469700 0.155(5) Uani 1 1 d D U . . .
C5_31 C 1.170050 0.321980 0.501780 0.150(5) Uani 1 1 d D U . . .
H5_31 H 1.210006 0.322936 0.498138 0.180 Uiso 1 1 calc R U . . .
C6_31 C 1.143550 0.300540 0.539610 0.143(5) Uani 1 1 d D U . . .
H6_31 H 1.165579 0.286887 0.561794 0.171 Uiso 1 1 calc R U . . .
C7_31 C 1.167440 0.365510 0.427820 0.169(7) Uani 1 1 d D U . . .
H7A_31 H 1.176191 0.339906 0.407198 0.253 Uiso 1 1 calc R U . . .
H7B_31 H 1.202829 0.386311 0.436532 0.253 Uiso 1 1 calc R U . . .
H7C_31 H 1.141790 0.385502 0.412945 0.253 Uiso 1 1 calc R U . . .
S1_32 S 1.120740 0.135870 0.866790 0.209(3) Uani 1 1 d D U . . .
C1_32 C 1.145670 0.078690 0.875940 0.252(5) Uani 1 1 d D U . . .
C2_32 C 1.155630 0.047080 0.842110 0.271(6) Uani 1 1 d D U . . .
H2_32 H 1.149049 0.055684 0.811881 0.325 Uiso 1 1 calc R U . . .
C3_32 C 1.174980 0.003120 0.851090 0.281(7) Uani 1 1 d D U . . .
H3_32 H 1.181500 -0.017999 0.827035 0.337 Uiso 1 1 calc R U . . .
C4_32 C 1.184900 -0.010410 0.894360 0.280(7) Uani 1 1 d D U . . .
C5_32 C 1.175560 0.020260 0.928960 0.272(7) Uani 1 1 d D U . . .
H5_32 H 1.182382 0.011721 0.959167 0.326 Uiso 1 1 calc R U . . .
C6_32 C 1.155950 0.063960 0.918780 0.262(6) Uani 1 1 d D U . . .
H6_32 H 1.149217 0.084976 0.942858 0.314 Uiso 1 1 calc R U . . .
C7_32 C 1.206390 -0.059240 0.904060 0.298(10) Uani 1 1 d D U . . .
H7A_32 H 1.195578 -0.082060 0.879217 0.447 Uiso 1 1 calc R U . . .
H7B_32 H 1.189335 -0.073104 0.931875 0.447 Uiso 1 1 calc R U . . .
H7C_32 H 1.248007 -0.053797 0.907294 0.447 Uiso 1 1 calc R U . . .
S1_33 S 1.019380 0.076750 0.850960 0.204(4) Uani 1 1 d D U . . .
C1_33 C 0.948220 0.087240 0.840700 0.208(5) Uani 1 1 d D U . . .
C2_33 C 0.902930 0.050870 0.846520 0.211(6) Uani 1 1 d D U . . .
H2_33 H 0.909565 0.019357 0.856266 0.253 Uiso 1 1 calc R U . . .
C3_33 C 0.847820 0.059770 0.838310 0.218(6) Uani 1 1 d D U . . .
H3_33 H 0.816828 0.034355 0.842442 0.262 Uiso 1 1 calc R U . . .
C4_33 C 0.837610 0.105050 0.824240 0.220(6) Uani 1 1 d D U . . .
C5_33 C 0.882400 0.141920 0.818290 0.212(6) Uani 1 1 d D U . . .
H5_33 H 0.875626 0.173418 0.808607 0.255 Uiso 1 1 calc R U . . .
C6_33 C 0.937550 0.132610 0.826580 0.206(6) Uani 1 1 d D U . . .
H6_33 H 0.968549 0.158015 0.822438 0.248 Uiso 1 1 calc R U . . .
C7_33 C 0.776420 0.114900 0.815260 0.239(9) Uani 1 1 d D U . . .
H7A_33 H 0.758754 0.092169 0.792220 0.358 Uiso 1 1 calc R U . . .
H7B_33 H 0.777025 0.148662 0.804852 0.358 Uiso 1 1 calc R U . . .
H7C_33 H 0.754366 0.110166 0.842968 0.358 Uiso 1 1 calc R U . . .
S1_34 S 1.005040 0.379960 0.610040 0.138(3) Uani 1 1 d D U . . .
C1_34 C 1.078380 0.393080 0.625510 0.145(4) Uani 1 1 d D U . . .
C2_34 C 1.101170 0.368880 0.660120 0.147(5) Uani 1 1 d D U . . .
H2_34 H 1.077328 0.344484 0.676282 0.177 Uiso 1 1 calc R U . . .
C3_34 C 1.158060 0.379510 0.671680 0.154(5) Uani 1 1 d D U . . .
H3_34 H 1.172959 0.362445 0.695684 0.185 Uiso 1 1 calc R U . . .
C4_34 C 1.193280 0.414550 0.648760 0.170(5) Uani 1 1 d D U . . .
C5_34 C 1.171680 0.439240 0.614190 0.165(5) Uani 1 1 d D U . . .
H5_34 H 1.195660 0.463651 0.598153 0.198 Uiso 1 1 calc R U . . .
C6_34 C 1.114310 0.428120 0.602910 0.158(5) Uani 1 1 d D U . . .
H6_34 H 1.099458 0.445204 0.578897 0.190 Uiso 1 1 calc R U . . .
C7_34 C 1.256360 0.426220 0.661800 0.213(9) Uani 1 1 d D U . . .
H7A_34 H 1.279520 0.411700 0.639719 0.319 Uiso 1 1 calc R U . . .
H7B_34 H 1.262428 0.412618 0.691499 0.319 Uiso 1 1 calc R U . . .
H7C_34 H 1.267519 0.461815 0.662530 0.319 Uiso 1 1 calc R U . . .
S1_35 S 0.895170 0.337330 0.613540 0.126(2) Uani 1 1 d D U . . .
C1_35 C 0.833940 0.295690 0.627880 0.130(4) Uani 1 1 d D U . . .
C2_35 C 0.835140 0.262030 0.661690 0.131(5) Uani 1 1 d D U . . .
H2_35 H 0.869597 0.260904 0.677919 0.157 Uiso 1 1 calc R U . . .
C3_35 C 0.787290 0.229900 0.672470 0.129(5) Uani 1 1 d D U . . .
H3_35 H 0.788916 0.206907 0.695964 0.155 Uiso 1 1 calc R U . . .
C4_35 C 0.737210 0.231130 0.649220 0.139(5) Uani 1 1 d D U . . .
C5_35 C 0.734890 0.264430 0.615360 0.133(5) Uani 1 1 d D U . . .
H5_35 H 0.700374 0.265483 0.599191 0.159 Uiso 1 1 calc R U . . .
C6_35 C 0.783480 0.296550 0.604980 0.130(5) Uani 1 1 d D U . . .
H6_35 H 0.781855 0.319626 0.581556 0.157 Uiso 1 1 calc R U . . .
C7_35 C 0.684080 0.195400 0.661200 0.161(7) Uani 1 1 d D U . . .
H7A_35 H 0.667689 0.179088 0.633906 0.242 Uiso 1 1 calc R U . . .
H7B_35 H 0.655936 0.213418 0.675165 0.242 Uiso 1 1 calc R U . . .
H7C_35 H 0.694594 0.170814 0.682200 0.242 Uiso 1 1 calc R U . . .
S1_36 S 0.885970 0.361370 0.723170 0.126(2) Uani 1 1 d D U . . .
C1_36 C 0.821720 0.382320 0.705470 0.136(4) Uani 1 1 d D U . . .
C2_36 C 0.821740 0.420380 0.675610 0.138(5) Uani 1 1 d D U . . .
H2_36 H 0.856827 0.436098 0.663986 0.165 Uiso 1 1 calc R U . . .
C3_36 C 0.771210 0.435880 0.662430 0.142(5) Uani 1 1 d D U . . .
H3_36 H 0.772060 0.462161 0.641782 0.170 Uiso 1 1 calc R U . . .
C4_36 C 0.719960 0.414110 0.678540 0.144(5) Uani 1 1 d D U . . .
C5_36 C 0.718730 0.376180 0.708260 0.151(5) Uani 1 1 d D U . . .
H5_36 H 0.683507 0.360657 0.719808 0.181 Uiso 1 1 calc R U . . .
C6_36 C 0.769800 0.360730 0.721280 0.149(5) Uani 1 1 d D U . . .
H6_36 H 0.768814 0.334335 0.741817 0.179 Uiso 1 1 calc R U . . .
C7_36 C 0.664230 0.431930 0.663560 0.169(8) Uani 1 1 d D U . . .
H7A_36 H 0.649996 0.414580 0.636137 0.254 Uiso 1 1 calc R U . . .
H7B_36 H 0.671347 0.467217 0.657710 0.254 Uiso 1 1 calc R U . . .
H7C_36 H 0.635772 0.425368 0.687270 0.254 Uiso 1 1 calc R U . . .
S1_37 S 1.000740 0.412180 0.720060 0.178(3) Uani 1 1 d D U . . .
C1_37 C 1.018050 0.472080 0.697470 0.201(5) Uani 1 1 d D U . . .
C2_37 C 0.976440 0.497740 0.681170 0.207(6) Uani 1 1 d D U . . .
H2_37 H 0.937649 0.483201 0.681983 0.248 Uiso 1 1 calc R U . . .
C3_37 C 0.990050 0.544150 0.663690 0.222(6) Uani 1 1 d D U . . .
H3_37 H 0.960686 0.561195 0.652604 0.267 Uiso 1 1 calc R U . . .
C4_37 C 1.045890 0.565840 0.662240 0.232(6) Uani 1 1 d D U . . .
C5_37 C 1.088270 0.541120 0.678320 0.234(6) Uani 1 1 d D U . . .
H5_37 H 1.126990 0.555848 0.677479 0.280 Uiso 1 1 calc R U . . .
C6_37 C 1.073930 0.494230 0.695880 0.223(6) Uani 1 1 d D U . . .
H6_37 H 1.103274 0.477175 0.706986 0.268 Uiso 1 1 calc R U . . .
C7_37 C 1.060760 0.617310 0.642770 0.254(10) Uani 1 1 d D U . . .
H7A_37 H 1.098193 0.632087 0.654123 0.381 Uiso 1 1 calc R U . . .
H7B_37 H 1.031849 0.637542 0.651735 0.381 Uiso 1 1 calc R U . . .
H7C_37 H 1.061762 0.615267 0.609982 0.381 Uiso 1 1 calc R U . . .
S1_38 S 0.860180 0.411920 0.817710 0.189(3) Uani 1 1 d D U . . .
C1_38 C 0.845840 0.472590 0.827140 0.198(5) Uani 1 1 d D U . . .
C2_38 C 0.838610 0.503510 0.792160 0.199(5) Uani 1 1 d D U . . .
H2_38 H 0.841273 0.492382 0.762182 0.238 Uiso 1 1 calc R U . . .
C3_38 C 0.827530 0.550520 0.800110 0.205(6) Uani 1 1 d D U . . .
H3_38 H 0.822679 0.571507 0.775575 0.246 Uiso 1 1 calc R U . . .
C4_38 C 0.823450 0.567250 0.843110 0.207(6) Uani 1 1 d D U . . .
C5_38 C 0.830510 0.537160 0.878680 0.212(6) Uani 1 1 d D U . . .
H5_38 H 0.827791 0.548445 0.908601 0.254 Uiso 1 1 calc R U . . .
C6_38 C 0.841710 0.489880 0.870160 0.206(6) Uani 1 1 d D U . . .
H6_38 H 0.846653 0.468911 0.894689 0.248 Uiso 1 1 calc R U . . .
C7_38 C 0.810970 0.619640 0.851460 0.217(9) Uani 1 1 d D U . . .
H7A_38 H 0.838627 0.642811 0.835222 0.326 Uiso 1 1 calc R U . . .
H7B_38 H 0.813961 0.626931 0.883636 0.326 Uiso 1 1 calc R U . . .
H7C_38 H 0.772351 0.622639 0.840856 0.326 Uiso 1 1 calc R U . . .
S1_39 S 0.629500 0.651030 0.912760 0.141(2) Uani 1 1 d D U . . .
C1_39 C 0.684070 0.690150 0.884960 0.138(4) Uani 1 1 d D U . . .
C2_39 C 0.735010 0.706070 0.906640 0.148(5) Uani 1 1 d D U . . .
H2_39 H 0.740865 0.696050 0.936575 0.178 Uiso 1 1 calc R U . . .
C3_39 C 0.777450 0.736450 0.885060 0.154(5) Uani 1 1 d D U . . .
H3_39 H 0.812377 0.747237 0.900233 0.184 Uiso 1 1 calc R U . . .
C4_39 C 0.769580 0.751190 0.841860 0.156(5) Uani 1 1 d D U . . .
C5_39 C 0.719270 0.735910 0.819710 0.150(5) Uani 1 1 d D U . . .
H5_39 H 0.713561 0.746031 0.789784 0.180 Uiso 1 1 calc R U . . .
C6_39 C 0.676840 0.705400 0.841780 0.136(5) Uani 1 1 d D U . . .
H6_39 H 0.641870 0.694791 0.826600 0.164 Uiso 1 1 calc R U . . .
C7_39 C 0.817140 0.784940 0.818270 0.212(9) Uani 1 1 d D U . . .
H7A_39 H 0.845964 0.765566 0.807429 0.318 Uiso 1 1 calc R U . . .
H7B_39 H 0.834848 0.809857 0.839452 0.318 Uiso 1 1 calc R U . . .
H7C_39 H 0.801011 0.800971 0.792849 0.318 Uiso 1 1 calc R U . . .
S1_40 S 0.896040 0.356810 0.904460 0.321(5) Uani 1 1 d D U . . .
C1_40 C 0.840880 0.315810 0.878660 0.316(6) Uani 1 1 d D U . . .
C2_40 C 0.848460 0.296950 0.836750 0.315(7) Uani 1 1 d D U . . .
H2_40 H 0.883419 0.305930 0.821491 0.378 Uiso 1 1 calc R U . . .
C3_40 C 0.805580 0.265120 0.816850 0.313(8) Uani 1 1 d D U . . .
H3_40 H 0.811140 0.252203 0.787911 0.376 Uiso 1 1 calc R U . . .
C4_40 C 0.754880 0.251900 0.838470 0.319(8) Uani 1 1 d D U . . .
C5_40 C 0.746330 0.270220 0.880380 0.318(8) Uani 1 1 d D U . . .
H5_40 H 0.711308 0.261179 0.895536 0.382 Uiso 1 1 calc R U . . .
C6_40 C 0.789900 0.302160 0.900040 0.318(7) Uani 1 1 d D U . . .
H6_40 H 0.784426 0.314966 0.929038 0.381 Uiso 1 1 calc R U . . .
C7_40 C 0.707500 0.216430 0.815840 0.350(12) Uani 1 1 d D U . . .
H7A_40 H 0.719368 0.208630 0.785563 0.525 Uiso 1 1 calc R U . . .
H7B_40 H 0.672607 0.231717 0.814027 0.525 Uiso 1 1 calc R U . . .
H7C_40 H 0.700234 0.186266 0.833462 0.525 Uiso 1 1 calc R U . . .
S1_41 S 0.955300 0.248270 0.893340 0.284(5) Uani 1 1 d D U . . .
C1_41 C 0.910780 0.234670 0.940370 0.293(7) Uani 1 1 d D U . . .
C2_41 C 0.860590 0.203170 0.935800 0.296(7) Uani 1 1 d D U . . .
H2_41 H 0.850254 0.188920 0.907355 0.355 Uiso 1 1 calc R U . . .
C3_41 C 0.825220 0.192010 0.971690 0.303(8) Uani 1 1 d D U . . .
H3_41 H 0.790690 0.170224 0.967989 0.364 Uiso 1 1 calc R U . . .
C4_41 C 0.839830 0.212390 1.012960 0.310(8) Uani 1 1 d D U . . .
C5_41 C 0.889610 0.243930 1.018470 0.307(8) Uani 1 1 d D U . . .
H5_41 H 0.899719 0.258086 1.046990 0.369 Uiso 1 1 calc R U . . .
C6_41 C 0.925170 0.254980 0.981820 0.303(7) Uani 1 1 d D U . . .
H6_41 H 0.959715 0.276759 0.985463 0.363 Uiso 1 1 calc R U . . .
C7_41 C 0.800360 0.199810 1.052930 0.341(12) Uani 1 1 d D U . . .
H7A_41 H 0.767069 0.176858 1.043317 0.512 Uiso 1 1 calc R U . . .
H7B_41 H 0.787792 0.229798 1.064506 0.512 Uiso 1 1 calc R U . . .
H7C_41 H 0.820946 0.184719 1.076560 0.512 Uiso 1 1 calc R U . . .
S1_42 S 1.006720 0.408300 0.915330 0.342(7) Uani 1 1 d D U . . .
C1_42 C 0.964760 0.424610 0.960520 0.368(8) Uani 1 1 d D U . . .
C2_42 C 0.953300 0.394950 0.997330 0.378(9) Uani 1 1 d D U . . .
H2_42 H 0.968101 0.364698 0.998947 0.453 Uiso 1 1 calc R U . . .
C3_42 C 0.920520 0.408730 1.031910 0.389(9) Uani 1 1 d D U . . .
H3_42 H 0.912880 0.387955 1.057157 0.467 Uiso 1 1 calc R U . . .
C4_42 C 0.898910 0.452350 1.029960 0.393(9) Uani 1 1 d D U . . .
C5_42 C 0.909840 0.482510 0.993610 0.388(9) Uani 1 1 d D U . . .
H5_42 H 0.894985 0.512745 0.992125 0.466 Uiso 1 1 calc R U . . .
C6_42 C 0.942890 0.468280 0.959020 0.377(9) Uani 1 1 d D U . . .
H6_42 H 0.950566 0.489102 0.933808 0.453 Uiso 1 1 calc R U . . .
C7_42 C 0.862500 0.467470 1.068380 0.414(13) Uani 1 1 d D U . . .
H7A_42 H 0.856840 0.441155 1.090623 0.621 Uiso 1 1 calc R U . . .
H7B_42 H 0.825412 0.473536 1.056569 0.621 Uiso 1 1 calc R U . . .
H7C_42 H 0.881939 0.497398 1.082544 0.621 Uiso 1 1 calc R U . . .
S1_44 S 1.048920 0.317890 0.903040 0.366(5) Uani 1 1 d D U . . .
C1_44 C 1.104480 0.341900 0.941080 0.379(7) Uani 1 1 d D U . . .
C2_44 C 1.149340 0.375470 0.927040 0.384(8) Uani 1 1 d D U . . .
H2_44 H 1.150376 0.385776 0.896645 0.460 Uiso 1 1 calc R U . . .
C3_44 C 1.192730 0.394590 0.955580 0.383(9) Uani 1 1 d D U . . .
H3_44 H 1.223108 0.417721 0.944846 0.459 Uiso 1 1 calc R U . . .
C4_44 C 1.192010 0.380140 0.999650 0.378(9) Uani 1 1 d D U . . .
C5_44 C 1.148090 0.346740 1.014900 0.378(9) Uani 1 1 d D U . . .
H5_44 H 1.147366 0.336555 1.045327 0.453 Uiso 1 1 calc R U . . .
C6_44 C 1.104430 0.327780 0.985450 0.381(8) Uani 1 1 d D U . . .
H6_44 H 1.074029 0.304663 0.996170 0.457 Uiso 1 1 calc R U . . .
C7_44 C 1.240420 0.401520 1.031390 0.366(12) Uani 1 1 d D U . . .
H7A_44 H 1.251498 0.436332 1.024727 0.548 Uiso 1 1 calc R U . . .
H7B_44 H 1.273279 0.384003 1.027252 0.548 Uiso 1 1 calc R U . . .
H7C_44 H 1.227429 0.397891 1.062481 0.548 Uiso 1 1 calc R U . . .
S1_45 S 0.974570 0.461210 0.818550 0.208(4) Uani 1 1 d D U . . .
C1_45 C 1.048490 0.456690 0.821640 0.247(6) Uani 1 1 d D U . . .
C2_45 C 1.088250 0.498040 0.825100 0.264(7) Uani 1 1 d D U . . .
H2_45 H 1.075986 0.529399 0.825837 0.317 Uiso 1 1 calc R U . . .
C3_45 C 1.145700 0.494460 0.827510 0.271(7) Uani 1 1 d D U . . .
H3_45 H 1.172669 0.523319 0.829820 0.326 Uiso 1 1 calc R U . . .
C4_45 C 1.164090 0.449490 0.826590 0.275(7) Uani 1 1 d D U . . .
C5_45 C 1.125310 0.407730 0.823140 0.270(7) Uani 1 1 d D U . . .
H5_45 H 1.137761 0.376444 0.822444 0.324 Uiso 1 1 calc R U . . .
C6_45 C 1.067840 0.411810 0.820690 0.259(7) Uani 1 1 d D U . . .
H6_45 H 1.040962 0.382901 0.818287 0.311 Uiso 1 1 calc R U . . .
C7_45 C 1.228010 0.445730 0.829300 0.291(11) Uani 1 1 d D U . . .
H7A_45 H 1.233972 0.411716 0.824059 0.437 Uiso 1 1 calc R U . . .
H7B_45 H 1.242663 0.456229 0.859102 0.437 Uiso 1 1 calc R U . . .
H7C_45 H 1.248248 0.466842 0.806470 0.437 Uiso 1 1 calc R U . . .
S1_46 S 1.101420 0.200660 0.939490 0.302(4) Uani 1 1 d D U . . .
C1_46 C 1.161300 0.242540 0.923240 0.321(6) Uani 1 1 d D U . . .
C2_46 C 1.203350 0.259340 0.954020 0.330(8) Uani 1 1 d D U . . .
H2_46 H 1.200024 0.248221 0.984140 0.396 Uiso 1 1 calc R U . . .
C3_46 C 1.250060 0.291980 0.941730 0.341(8) Uani 1 1 d D U . . .
H3_46 H 1.278568 0.303197 0.963376 0.409 Uiso 1 1 calc R U . . .
C4_46 C 1.255610 0.308370 0.898370 0.347(8) Uani 1 1 d D U . . .
C5_46 C 1.214380 0.292240 0.867110 0.345(8) Uani 1 1 d D U . . .
H5_46 H 1.217919 0.303470 0.837033 0.414 Uiso 1 1 calc R U . . .
C6_46 C 1.167360 0.259290 0.879890 0.333(8) Uani 1 1 d D U . . .
H6_46 H 1.138846 0.248126 0.858232 0.400 Uiso 1 1 calc R U . . .
C7_46 C 1.307750 0.344630 0.884950 0.370(12) Uani 1 1 d D U . . .
H7A_46 H 1.303318 0.354880 0.853826 0.555 Uiso 1 1 calc R U . . .
H7B_46 H 1.342185 0.328830 0.887751 0.555 Uiso 1 1 calc R U . . .
H7C_46 H 1.311096 0.373372 0.904689 0.555 Uiso 1 1 calc R U . . .
S1_47 S 0.412770 0.809490 0.922610 0.257(5) Uani 1 1 d D U . . .
C1_47 C 0.362300 0.778390 0.884470 0.266(6) Uani 1 1 d D U . . .
C2_47 C 0.374370 0.771610 0.839990 0.262(7) Uani 1 1 d D U . . .
H2_47 H 0.411112 0.783921 0.828965 0.314 Uiso 1 1 calc R U . . .
C3_47 C 0.334240 0.747330 0.811140 0.262(7) Uani 1 1 d D U . . .
H3_47 H 0.343661 0.743148 0.780598 0.314 Uiso 1 1 calc R U . . .
C4_47 C 0.280920 0.729170 0.826050 0.270(7) Uani 1 1 d D U . . .
C5_47 C 0.267520 0.735280 0.870100 0.280(7) Uani 1 1 d D U . . .
H5_47 H 0.230714 0.722847 0.880926 0.336 Uiso 1 1 calc R U . . .
C6_47 C 0.308570 0.759980 0.898880 0.278(7) Uani 1 1 d D U . . .
H6_47 H 0.299099 0.764214 0.929404 0.334 Uiso 1 1 calc R U . . .
C7_47 C 0.236610 0.702140 0.793750 0.291(11) Uani 1 1 d D U . . .
H7A_47 H 0.214904 0.725739 0.779473 0.437 Uiso 1 1 calc R U . . .
H7B_47 H 0.210572 0.678027 0.810418 0.437 Uiso 1 1 calc R U . . .
H7C_47 H 0.256012 0.685365 0.770699 0.437 Uiso 1 1 calc R U . . .
S1_43 S 0.982280 0.154630 0.934530 0.443 Uani 1 1 d D U . . .
C1_43 C 0.984210 0.128930 0.988990 0.472(6) Uani 1 1 d D U . . .
C2_43 C 0.950910 0.085140 0.998580 0.484(7) Uani 1 1 d D U . . .
H2_43 H 0.926991 0.068855 0.975883 0.580 Uiso 1 1 calc R U . . .
C3_43 C 0.951830 0.064650 1.040640 0.489(8) Uani 1 1 d D U . . .
H3_43 H 0.928594 0.034447 1.046694 0.587 Uiso 1 1 calc R U . . .
C4_43 C 0.986120 0.087640 1.073800 0.490(8) Uani 1 1 d D U . . .
C5_43 C 1.019720 0.131260 1.065060 0.490(8) Uani 1 1 d D U . . .
H5_43 H 1.043627 0.147313 1.087880 0.588 Uiso 1 1 calc R U . . .
C6_43 C 1.018530 0.151840 1.022490 0.484(7) Uani 1 1 d D U . . .
H6_43 H 1.041700 0.182086 1.016474 0.580 Uiso 1 1 calc R U . . .
C7_43 C 0.986860 0.064520 1.120420 0.480(13) Uani 1 1 d D U . . .
H7A_43 H 1.020929 0.079308 1.136914 0.720 Uiso 1 1 calc R U . . .
H7B_43 H 0.987433 0.029191 1.117361 0.720 Uiso 1 1 calc R U . . .
H7C_43 H 0.952691 0.070269 1.136813 0.720 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni22 Ni9 2.8681 . ?
Ni22 S1_30 2.2017 . ?
Ni22 S1_31 2.2056 . ?
Ni22 S1_34 2.1421 . ?
Ni22 S1_35 2.1946 . ?
Ni15 Ni16 2.8772 . ?
Ni15 S1_26 2.1804 . ?
Ni15 S1_29 2.2312 . ?
Ni15 S1_30 2.1759 . ?
Ni15 S1_31 2.1895 . ?
Ni16 Ni17 2.8819 . ?
Ni16 S1_24 2.2737 . ?
Ni16 S1_25 2.2439 . ?
Ni16 S1_26 2.2116 . ?
Ni16 S1_29 2.1876 . ?
Ni17 S1_24 2.1534 . ?
Ni17 S1_25 2.2265 . ?
Ni17 S1_27 2.2040 . ?
Ni17 S1_28 2.2032 . ?
Ni2 Ni3 2.5300 . ?
Ni2 S1_32 1.9579 . ?
Ni2 S1_33 2.3748 . ?
Ni2 S1_46 2.1822 . ?
Ni2 S1_43 2.0021 . ?
Ni3 S1_41 2.1310 . ?
Ni3 S1_44 2.4506 . ?
Ni3 S1_46 1.9833 . ?
Ni3 S1_43 2.3074 . ?
Ni4 Ni7 2.8559 . ?
Ni4 S1_40 1.9733 . ?
Ni4 S1_41 2.2345 . ?
Ni4 S1_42 2.2788 . ?
Ni4 S1_44 1.9985 . ?
Ni18 Ni19 2.8490 . ?
Ni18 Ni8 2.8818 . ?
Ni18 S1_4 2.1690 . ?
Ni18 S1_5 2.1673 . ?
Ni18 S1_6 2.1463 . ?
Ni18 S1_7 2.1724 . ?
Ni19 S1_3 2.1726 . ?
Ni19 S1_6 2.1919 . ?
Ni19 S1_7 2.2104 . ?
Ni19 S1_8 2.1679 . ?
Ni20 Ni21 2.8999 . ?
Ni20 S1_3 2.1580 . ?
Ni20 S1_8 2.1894 . ?
Ni20 S1_9 2.1930 . ?
Ni20 S1_10 2.2561 . ?
Ni21 S1_9 2.2056 . ?
Ni21 S1_10 2.1946 . ?
Ni21 S1_11 2.2040 . ?
Ni21 S1_12 2.2272 . ?
Ni12 Ni13 2.9384 . ?
Ni12 S1_11 2.1791 . ?
Ni12 S1_12 2.1663 . ?
Ni12 S1_13 2.2307 . ?
Ni12 S1_14 2.3031 . ?
Ni13 Ni14 2.8157 . ?
Ni13 S1_13 2.1987 . ?
Ni13 S1_14 2.2325 . ?
Ni13 S1_21 2.1597 . ?
Ni13 S1_39 2.2283 . ?
Ni1 Ni6 2.9430 . ?
Ni1 S1_15 2.1871 . ?
Ni1 S1_16 2.1510 . ?
Ni1 S1_18 2.2007 . ?
Ni1 S1_19 2.2100 . ?
Ni7 Ni10 2.8003 . ?
Ni7 S1_38 2.2381 . ?
Ni7 S1_40 2.0698 . ?
Ni7 S1_42 2.2961 . ?
Ni7 S1_45 2.0431 . ?
Ni8 S1_4 2.2333 . ?
Ni8 S1_5 2.1542 . ?
Ni8 S1_15 2.2005 . ?
Ni8 S1_16 2.2135 . ?
Ni9 S1_34 2.1705 . ?
Ni9 S1_35 2.1708 . ?
Ni9 S1_36 2.2324 . ?
Ni9 S1_37 2.1894 . ?
Ni10 S1_36 2.1803 . ?
Ni10 S1_37 2.2081 . ?
Ni10 S1_38 2.2345 . ?
Ni10 S1_45 2.1093 . ?
Ni11 S1_27 2.1724 . ?
Ni11 S1_28 2.2066 . ?
Ni11 S1_32 2.4017 . ?
Ni11 S1_33 2.2637 . ?
Ni14 S1_21 2.1969 . ?
Ni14 S1_22 2.2177 . ?
Ni14 S1_23 2.1794 . ?
Ni14 S1_39 2.2401 . ?
Ni5 S1_17 2.1808 . ?
Ni5 S1_22 2.1706 . ?
Ni5 S1_23 2.1464 . ?
Ni5 S1_47 2.2326 . ?
Ni6 S1_17 2.2887 . ?
Ni6 S1_18 2.1803 . ?
Ni6 S1_19 2.0043 . ?
Ni6 S1_47 2.0349 . ?
S1_3 C1_3 1.7853 . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.3900 . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.3900 . ?
C4_3 C5_3 1.3900 . ?
C4_3 C7_3 1.5210 . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.3900 . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
S1_4 C1_4 1.7800 . ?
C1_4 C2_4 1.3757 . ?
C1_4 C6_4 1.3766 . ?
C2_4 H2_4 0.9500 . ?
C2_4 C3_4 1.3753 . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.3722 . ?
C4_4 C5_4 1.3728 . ?
C4_4 C7_4 1.5311 . ?
C5_4 H5_4 0.9500 . ?
C5_4 C6_4 1.3897 . ?
C6_4 H6_4 0.9500 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
S1_5 C1_5 1.7766 . ?
C1_5 C2_5 1.3798 . ?
C1_5 C6_5 1.3773 . ?
C2_5 H2_5 0.9500 . ?
C2_5 C3_5 1.3767 . ?
C3_5 H3_5 0.9500 . ?
C3_5 C4_5 1.3693 . ?
C4_5 C5_5 1.3722 . ?
C4_5 C7_5 1.5303 . ?
C5_5 H5_5 0.9500 . ?
C5_5 C6_5 1.3858 . ?
C6_5 H6_5 0.9500 . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
S1_6 C1_6 1.7773 . ?
C1_6 C2_6 1.3761 . ?
C1_6 C6_6 1.3744 . ?
C2_6 H2_6 0.9500 . ?
C2_6 C3_6 1.3714 . ?
C3_6 H3_6 0.9500 . ?
C3_6 C4_6 1.3707 . ?
C4_6 C5_6 1.3726 . ?
C4_6 C7_6 1.5318 . ?
C5_6 H5_6 0.9500 . ?
C5_6 C6_6 1.3921 . ?
C6_6 H6_6 0.9500 . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
S1_7 C1_7 1.7710 . ?
C1_7 C2_7 1.3783 . ?
C1_7 C6_7 1.3735 . ?
C2_7 H2_7 0.9500 . ?
C2_7 C3_7 1.3709 . ?
C3_7 H3_7 0.9500 . ?
C3_7 C4_7 1.3714 . ?
C4_7 C5_7 1.3740 . ?
C4_7 C7_7 1.5296 . ?
C5_7 H5_7 0.9500 . ?
C5_7 C6_7 1.3939 . ?
C6_7 H6_7 0.9500 . ?
C7_7 H7A_7 0.9800 . ?
C7_7 H7B_7 0.9800 . ?
C7_7 H7C_7 0.9800 . ?
S1_8 C1_8 1.7795 . ?
C1_8 C2_8 1.3758 . ?
C1_8 C6_8 1.3753 . ?
C2_8 H2_8 0.9500 . ?
C2_8 C3_8 1.3793 . ?
C3_8 H3_8 0.9500 . ?
C3_8 C4_8 1.3683 . ?
C4_8 C5_8 1.3718 . ?
C4_8 C7_8 1.5348 . ?
C5_8 H5_8 0.9500 . ?
C5_8 C6_8 1.3858 . ?
C6_8 H6_8 0.9500 . ?
C7_8 H7A_8 0.9800 . ?
C7_8 H7B_8 0.9800 . ?
C7_8 H7C_8 0.9800 . ?
S1_9 C1_9 1.7807 . ?
C1_9 C2_9 1.3734 . ?
C1_9 C6_9 1.3800 . ?
C2_9 H2_9 0.9500 . ?
C2_9 C3_9 1.3769 . ?
C3_9 H3_9 0.9500 . ?
C3_9 C4_9 1.3684 . ?
C4_9 C5_9 1.3689 . ?
C4_9 C7_9 1.5314 . ?
C5_9 H5_9 0.9500 . ?
C5_9 C6_9 1.3849 . ?
C6_9 H6_9 0.9500 . ?
C7_9 H7A_9 0.9800 . ?
C7_9 H7B_9 0.9800 . ?
C7_9 H7C_9 0.9800 . ?
S1_10 C1_10 1.7723 . ?
C1_10 C2_10 1.3766 . ?
C1_10 C6_10 1.3774 . ?
C2_10 H2_10 0.9500 . ?
C2_10 C3_10 1.3747 . ?
C3_10 H3_10 0.9500 . ?
C3_10 C4_10 1.3710 . ?
C4_10 C5_10 1.3725 . ?
C4_10 C7_10 1.5324 . ?
C5_10 H5_10 0.9500 . ?
C5_10 C6_10 1.3887 . ?
C6_10 H6_10 0.9500 . ?
C7_10 H7A_10 0.9800 . ?
C7_10 H7B_10 0.9800 . ?
C7_10 H7C_10 0.9800 . ?
S1_11 C1_11 1.7738 . ?
C1_11 C2_11 1.3799 . ?
C1_11 C6_11 1.3769 . ?
C2_11 H2_11 0.9500 . ?
C2_11 C3_11 1.3755 . ?
C3_11 H3_11 0.9500 . ?
C3_11 C4_11 1.3710 . ?
C4_11 C5_11 1.3684 . ?
C4_11 C7_11 1.5301 . ?
C5_11 H5_11 0.9500 . ?
C5_11 C6_11 1.3915 . ?
C6_11 H6_11 0.9500 . ?
C7_11 H7A_11 0.9800 . ?
C7_11 H7B_11 0.9800 . ?
C7_11 H7C_11 0.9800 . ?
S1_12 C1_12 1.7756 . ?
C1_12 C2_12 1.3770 . ?
C1_12 C6_12 1.3793 . ?
C2_12 H2_12 0.9500 . ?
C2_12 C3_12 1.3762 . ?
C3_12 H3_12 0.9500 . ?
C3_12 C4_12 1.3689 . ?
C4_12 C5_12 1.3694 . ?
C4_12 C7_12 1.5351 . ?
C5_12 H5_12 0.9500 . ?
C5_12 C6_12 1.3911 . ?
C6_12 H6_12 0.9500 . ?
C7_12 H7A_12 0.9800 . ?
C7_12 H7B_12 0.9800 . ?
C7_12 H7C_12 0.9800 . ?
S1_13 C1_13 1.7726 . ?
C1_13 C2_13 1.3726 . ?
C1_13 C6_13 1.3778 . ?
C2_13 H2_13 0.9500 . ?
C2_13 C3_13 1.3803 . ?
C3_13 H3_13 0.9500 . ?
C3_13 C4_13 1.3722 . ?
C4_13 C5_13 1.3707 . ?
C4_13 C7_13 1.5313 . ?
C5_13 H5_13 0.9500 . ?
C5_13 C6_13 1.3888 . ?
C6_13 H6_13 0.9500 . ?
C7_13 H7A_13 0.9800 . ?
C7_13 H7B_13 0.9800 . ?
C7_13 H7C_13 0.9800 . ?
S1_14 C1_14 1.7779 . ?
C1_14 C2_14 1.3747 . ?
C1_14 C6_14 1.3763 . ?
C2_14 H2_14 0.9500 . ?
C2_14 C3_14 1.3758 . ?
C3_14 H3_14 0.9500 . ?
C3_14 C4_14 1.3701 . ?
C4_14 C5_14 1.3742 . ?
C4_14 C7_14 1.5331 . ?
C5_14 H5_14 0.9500 . ?
C5_14 C6_14 1.3876 . ?
C6_14 H6_14 0.9500 . ?
C7_14 H7A_14 0.9800 . ?
C7_14 H7B_14 0.9800 . ?
C7_14 H7C_14 0.9800 . ?
S1_15 C1_15 1.7719 . ?
C1_15 C2_15 1.3780 . ?
C1_15 C6_15 1.3773 . ?
C2_15 H2_15 0.9500 . ?
C2_15 C3_15 1.3740 . ?
C3_15 H3_15 0.9500 . ?
C3_15 C4_15 1.3737 . ?
C4_15 C5_15 1.3705 . ?
C4_15 C7_15 1.5297 . ?
C5_15 H5_15 0.9500 . ?
C5_15 C6_15 1.3862 . ?
C6_15 H6_15 0.9500 . ?
C7_15 H7A_15 0.9800 . ?
C7_15 H7B_15 0.9800 . ?
C7_15 H7C_15 0.9800 . ?
S1_16 C1_16 1.7755 . ?
C1_16 C2_16 1.3779 . ?
C1_16 C6_16 1.3763 . ?
C2_16 H2_16 0.9500 . ?
C2_16 C3_16 1.3792 . ?
C3_16 H3_16 0.9500 . ?
C3_16 C4_16 1.3706 . ?
C4_16 C5_16 1.3731 . ?
C4_16 C7_16 1.5330 . ?
C5_16 H5_16 0.9500 . ?
C5_16 C6_16 1.3871 . ?
C6_16 H6_16 0.9500 . ?
C7_16 H7A_16 0.9800 . ?
C7_16 H7B_16 0.9800 . ?
C7_16 H7C_16 0.9800 . ?
S1_17 C1_17 1.7757 . ?
C1_17 C2_17 1.3745 . ?
C1_17 C6_17 1.3789 . ?
C2_17 H2_17 0.9500 . ?
C2_17 C3_17 1.3799 . ?
C3_17 H3_17 0.9500 . ?
C3_17 C4_17 1.3694 . ?
C4_17 C5_17 1.3762 . ?
C4_17 C7_17 1.5320 . ?
C5_17 H5_17 0.9500 . ?
C5_17 C6_17 1.3890 . ?
C6_17 H6_17 0.9500 . ?
C7_17 H7A_17 0.9800 . ?
C7_17 H7B_17 0.9800 . ?
C7_17 H7C_17 0.9800 . ?
S1_18 C1_18 1.7777 . ?
C1_18 C2_18 1.3739 . ?
C1_18 C6_18 1.3764 . ?
C2_18 H2_18 0.9500 . ?
C2_18 C3_18 1.3806 . ?
C3_18 H3_18 0.9500 . ?
C3_18 C4_18 1.3703 . ?
C4_18 C5_18 1.3686 . ?
C4_18 C7_18 1.5328 . ?
C5_18 H5_18 0.9500 . ?
C5_18 C6_18 1.3912 . ?
C6_18 H6_18 0.9500 . ?
C7_18 H7A_18 0.9800 . ?
C7_18 H7B_18 0.9800 . ?
C7_18 H7C_18 0.9800 . ?
S1_19 C1_19 1.7771 . ?
C1_19 C2_19 1.3747 . ?
C1_19 C6_19 1.3770 . ?
C2_19 H2_19 0.9500 . ?
C2_19 C3_19 1.3763 . ?
C3_19 H3_19 0.9500 . ?
C3_19 C4_19 1.3723 . ?
C4_19 C5_19 1.3734 . ?
C4_19 C7_19 1.5302 . ?
C5_19 H5_19 0.9500 . ?
C5_19 C6_19 1.3929 . ?
C6_19 H6_19 0.9500 . ?
C7_19 H7A_19 0.9800 . ?
C7_19 H7B_19 0.9800 . ?
C7_19 H7C_19 0.9800 . ?
S1_21 C1_21 1.7754 . ?
C1_21 C2_21 1.3762 . ?
C1_21 C6_21 1.3763 . ?
C2_21 H2_21 0.9500 . ?
C2_21 C3_21 1.3748 . ?
C3_21 H3_21 0.9500 . ?
C3_21 C4_21 1.3690 . ?
C4_21 C5_21 1.3723 . ?
C4_21 C7_21 1.5301 . ?
C5_21 H5_21 0.9500 . ?
C5_21 C6_21 1.3891 . ?
C6_21 H6_21 0.9500 . ?
C7_21 H7A_21 0.9800 . ?
C7_21 H7B_21 0.9800 . ?
C7_21 H7C_21 0.9800 . ?
S1_22 C1_22 1.7781 . ?
C1_22 C2_22 1.3802 . ?
C1_22 C6_22 1.3763 . ?
C2_22 H2_22 0.9500 . ?
C2_22 C3_22 1.3833 . ?
C3_22 H3_22 0.9500 . ?
C3_22 C4_22 1.3713 . ?
C4_22 C5_22 1.3738 . ?
C4_22 C7_22 1.5326 . ?
C5_22 H5_22 0.9500 . ?
C5_22 C6_22 1.3910 . ?
C6_22 H6_22 0.9500 . ?
C7_22 H7A_22 0.9800 . ?
C7_22 H7B_22 0.9800 . ?
C7_22 H7C_22 0.9800 . ?
S1_23 C1_23 1.7619 . ?
C1_23 C2_23 1.3753 . ?
C1_23 C6_23 1.3707 . ?
C2_23 H2_23 0.9500 . ?
C2_23 C3_23 1.3739 . ?
C3_23 H3_23 0.9500 . ?
C3_23 C4_23 1.3763 . ?
C4_23 C5_23 1.3714 . ?
C4_23 C7_23 1.5290 . ?
C5_23 H5_23 0.9500 . ?
C5_23 C6_23 1.3871 . ?
C6_23 H6_23 0.9500 . ?
C7_23 H7A_23 0.9800 . ?
C7_23 H7B_23 0.9800 . ?
C7_23 H7C_23 0.9800 . ?
S1_24 C1_24 1.7758 . ?
C1_24 C2_24 1.3768 . ?
C1_24 C6_24 1.3752 . ?
C2_24 H2_24 0.9500 . ?
C2_24 C3_24 1.3757 . ?
C3_24 H3_24 0.9500 . ?
C3_24 C4_24 1.3700 . ?
C4_24 C5_24 1.3722 . ?
C4_24 C7_24 1.5312 . ?
C5_24 H5_24 0.9500 . ?
C5_24 C6_24 1.3889 . ?
C6_24 H6_24 0.9500 . ?
C7_24 H7A_24 0.9800 . ?
C7_24 H7B_24 0.9800 . ?
C7_24 H7C_24 0.9800 . ?
S1_25 C1_25 1.7787 . ?
C1_25 C2_25 1.3711 . ?
C1_25 C6_25 1.3794 . ?
C2_25 H2_25 0.9500 . ?
C2_25 C3_25 1.3799 . ?
C3_25 H3_25 0.9500 . ?
C3_25 C4_25 1.3689 . ?
C4_25 C5_25 1.3713 . ?
C4_25 C7_25 1.5317 . ?
C5_25 H5_25 0.9500 . ?
C5_25 C6_25 1.3873 . ?
C6_25 H6_25 0.9500 . ?
C7_25 H7A_25 0.9800 . ?
C7_25 H7B_25 0.9800 . ?
C7_25 H7C_25 0.9800 . ?
S1_26 C1_26 1.7784 . ?
C1_26 C2_26 1.3813 . ?
C1_26 C6_26 1.3713 . ?
C2_26 H2_26 0.9500 . ?
C2_26 C3_26 1.3730 . ?
C3_26 H3_26 0.9500 . ?
C3_26 C4_26 1.3720 . ?
C4_26 C5_26 1.3711 . ?
C4_26 C7_26 1.5330 . ?
C5_26 H5_26 0.9500 . ?
C5_26 C6_26 1.3902 . ?
C6_26 H6_26 0.9500 . ?
C7_26 H7A_26 0.9800 . ?
C7_26 H7B_26 0.9800 . ?
C7_26 H7C_26 0.9800 . ?
S1_27 C1_27 1.7804 . ?
C1_27 C2_27 1.3776 . ?
C1_27 C6_27 1.3710 . ?
C2_27 H2_27 0.9500 . ?
C2_27 C3_27 1.3776 . ?
C3_27 H3_27 0.9500 . ?
C3_27 C4_27 1.3673 . ?
C4_27 C5_27 1.3741 . ?
C4_27 C7_27 1.5310 . ?
C5_27 H5_27 0.9500 . ?
C5_27 C6_27 1.3844 . ?
C6_27 H6_27 0.9500 . ?
C7_27 H7A_27 0.9800 . ?
C7_27 H7B_27 0.9800 . ?
C7_27 H7C_27 0.9800 . ?
S1_28 C1_28 1.7752 . ?
C1_28 C2_28 1.3785 . ?
C1_28 C6_28 1.3779 . ?
C2_28 H2_28 0.9500 . ?
C2_28 C3_28 1.3737 . ?
C3_28 H3_28 0.9500 . ?
C3_28 C4_28 1.3718 . ?
C4_28 C5_28 1.3703 . ?
C4_28 C7_28 1.5306 . ?
C5_28 H5_28 0.9500 . ?
C5_28 C6_28 1.3929 . ?
C6_28 H6_28 0.9500 . ?
C7_28 H7A_28 0.9800 . ?
C7_28 H7B_28 0.9800 . ?
C7_28 H7C_28 0.9800 . ?
S1_29 C1_29 1.7776 . ?
C1_29 C2_29 1.3793 . ?
C1_29 C6_29 1.3740 . ?
C2_29 H2_29 0.9500 . ?
C2_29 C3_29 1.3773 . ?
C3_29 H3_29 0.9500 . ?
C3_29 C4_29 1.3738 . ?
C4_29 C5_29 1.3688 . ?
C4_29 C7_29 1.5339 . ?
C5_29 H5_29 0.9500 . ?
C5_29 C6_29 1.3830 . ?
C6_29 H6_29 0.9500 . ?
C7_29 H7A_29 0.9800 . ?
C7_29 H7B_29 0.9800 . ?
C7_29 H7C_29 0.9800 . ?
S1_30 C1_30 1.7869 . ?
C1_30 C2_30 1.3751 . ?
C1_30 C6_30 1.3735 . ?
C2_30 H2_30 0.9500 . ?
C2_30 C3_30 1.3773 . ?
C3_30 H3_30 0.9500 . ?
C3_30 C4_30 1.3710 . ?
C4_30 C5_30 1.3701 . ?
C4_30 C7_30 1.5318 . ?
C5_30 H5_30 0.9500 . ?
C5_30 C6_30 1.3916 . ?
C6_30 H6_30 0.9500 . ?
C7_30 H7A_30 0.9800 . ?
C7_30 H7B_30 0.9800 . ?
C7_30 H7C_30 0.9800 . ?
S1_31 C1_31 1.7704 . ?
C1_31 C2_31 1.3781 . ?
C1_31 C6_31 1.3762 . ?
C2_31 H2_31 0.9500 . ?
C2_31 C3_31 1.3781 . ?
C3_31 H3_31 0.9500 . ?
C3_31 C4_31 1.3703 . ?
C4_31 C5_31 1.3695 . ?
C4_31 C7_31 1.5323 . ?
C5_31 H5_31 0.9500 . ?
C5_31 C6_31 1.3876 . ?
C6_31 H6_31 0.9500 . ?
C7_31 H7A_31 0.9800 . ?
C7_31 H7B_31 0.9800 . ?
C7_31 H7C_31 0.9800 . ?
S1_32 C1_32 1.7799 . ?
C1_32 C2_32 1.3749 . ?
C1_32 C6_32 1.3718 . ?
C2_32 H2_32 0.9500 . ?
C2_32 C3_32 1.3804 . ?
C3_32 H3_32 0.9500 . ?
C3_32 C4_32 1.3717 . ?
C4_32 C5_32 1.3714 . ?
C4_32 C7_32 1.5317 . ?
C5_32 H5_32 0.9500 . ?
C5_32 C6_32 1.3840 . ?
C6_32 H6_32 0.9500 . ?
C7_32 H7A_32 0.9800 . ?
C7_32 H7B_32 0.9800 . ?
C7_32 H7C_32 0.9800 . ?
S1_33 C1_33 1.7739 . ?
C1_33 C2_33 1.3741 . ?
C1_33 C6_33 1.3765 . ?
C2_33 H2_33 0.9500 . ?
C2_33 C3_33 1.3816 . ?
C3_33 H3_33 0.9500 . ?
C3_33 C4_33 1.3704 . ?
C4_33 C5_33 1.3753 . ?
C4_33 C7_33 1.5331 . ?
C5_33 H5_33 0.9500 . ?
C5_33 C6_33 1.3865 . ?
C6_33 H6_33 0.9500 . ?
C7_33 H7A_33 0.9800 . ?
C7_33 H7B_33 0.9800 . ?
C7_33 H7C_33 0.9800 . ?
S1_34 C1_34 1.7811 . ?
C1_34 C2_34 1.3774 . ?
C1_34 C6_34 1.3757 . ?
C2_34 H2_34 0.9500 . ?
C2_34 C3_34 1.3792 . ?
C3_34 H3_34 0.9500 . ?
C3_34 C4_34 1.3717 . ?
C4_34 C5_34 1.3714 . ?
C4_34 C7_34 1.5307 . ?
C5_34 H5_34 0.9500 . ?
C5_34 C6_34 1.3890 . ?
C6_34 H6_34 0.9500 . ?
C7_34 H7A_34 0.9800 . ?
C7_34 H7B_34 0.9800 . ?
C7_34 H7C_34 0.9800 . ?
S1_35 C1_35 1.7744 . ?
C1_35 C2_35 1.3746 . ?
C1_35 C6_35 1.3752 . ?
C2_35 H2_35 0.9500 . ?
C2_35 C3_35 1.3776 . ?
C3_35 H3_35 0.9500 . ?
C3_35 C4_35 1.3740 . ?
C4_35 C5_35 1.3721 . ?
C4_35 C7_35 1.5304 . ?
C5_35 H5_35 0.9500 . ?
C5_35 C6_35 1.3875 . ?
C6_35 H6_35 0.9500 . ?
C7_35 H7A_35 0.9800 . ?
C7_35 H7B_35 0.9800 . ?
C7_35 H7C_35 0.9800 . ?
S1_36 C1_36 1.7785 . ?
C1_36 C2_36 1.3776 . ?
C1_36 C6_36 1.3760 . ?
C2_36 H2_36 0.9500 . ?
C2_36 C3_36 1.3806 . ?
C3_36 H3_36 0.9500 . ?
C3_36 C4_36 1.3675 . ?
C4_36 C5_36 1.3695 . ?
C4_36 C7_36 1.5352 . ?
C5_36 H5_36 0.9500 . ?
C5_36 C6_36 1.3904 . ?
C6_36 H6_36 0.9500 . ?
C7_36 H7A_36 0.9800 . ?
C7_36 H7B_36 0.9800 . ?
C7_36 H7C_36 0.9800 . ?
S1_37 C1_37 1.7799 . ?
C1_37 C2_37 1.3775 . ?
C1_37 C6_37 1.3789 . ?
C2_37 H2_37 0.9500 . ?
C2_37 C3_37 1.3793 . ?
C3_37 H3_37 0.9500 . ?
C3_37 C4_37 1.3740 . ?
C4_37 C5_37 1.3739 . ?
C4_37 C7_37 1.5301 . ?
C5_37 H5_37 0.9500 . ?
C5_37 C6_37 1.3939 . ?
C6_37 H6_37 0.9500 . ?
C7_37 H7A_37 0.9800 . ?
C7_37 H7B_37 0.9800 . ?
C7_37 H7C_37 0.9800 . ?
S1_38 C1_38 1.7749 . ?
C1_38 C2_38 1.3734 . ?
C1_38 C6_38 1.3766 . ?
C2_38 H2_38 0.9500 . ?
C2_38 C3_38 1.3782 . ?
C3_38 H3_38 0.9500 . ?
C3_38 C4_38 1.3705 . ?
C4_38 C5_38 1.3716 . ?
C4_38 C7_38 1.5344 . ?
C5_38 H5_38 0.9500 . ?
C5_38 C6_38 1.3893 . ?
C6_38 H6_38 0.9500 . ?
C7_38 H7A_38 0.9800 . ?
C7_38 H7B_38 0.9800 . ?
C7_38 H7C_38 0.9800 . ?
S1_39 C1_39 1.7748 . ?
C1_39 C2_39 1.3803 . ?
C1_39 C6_39 1.3724 . ?
C2_39 H2_39 0.9500 . ?
C2_39 C3_39 1.3791 . ?
C3_39 H3_39 0.9500 . ?
C3_39 C4_39 1.3710 . ?
C4_39 C5_39 1.3712 . ?
C4_39 C7_39 1.5331 . ?
C5_39 H5_39 0.9500 . ?
C5_39 C6_39 1.3878 . ?
C6_39 H6_39 0.9500 . ?
C7_39 H7A_39 0.9800 . ?
C7_39 H7B_39 0.9800 . ?
C7_39 H7C_39 0.9800 . ?
S1_40 C1_40 1.7732 . ?
C1_40 C2_40 1.3753 . ?
C1_40 C6_40 1.3752 . ?
C2_40 H2_40 0.9500 . ?
C2_40 C3_40 1.3758 . ?
C3_40 H3_40 0.9500 . ?
C3_40 C4_40 1.3712 . ?
C4_40 C5_40 1.3740 . ?
C4_40 C7_40 1.5328 . ?
C5_40 H5_40 0.9500 . ?
C5_40 C6_40 1.3850 . ?
C6_40 H6_40 0.9500 . ?
C7_40 H7A_40 0.9800 . ?
C7_40 H7B_40 0.9800 . ?
C7_40 H7C_40 0.9800 . ?
S1_41 C1_41 1.7700 . ?
C1_41 C2_41 1.3761 . ?
C1_41 C6_41 1.3767 . ?
C2_41 H2_41 0.9500 . ?
C2_41 C3_41 1.3727 . ?
C3_41 H3_41 0.9500 . ?
C3_41 C4_41 1.3735 . ?
C4_41 C5_41 1.3720 . ?
C4_41 C7_41 1.5305 . ?
C5_41 H5_41 0.9500 . ?
C5_41 C6_41 1.3928 . ?
C6_41 H6_41 0.9500 . ?
C7_41 H7A_41 0.9800 . ?
C7_41 H7B_41 0.9800 . ?
C7_41 H7C_41 0.9800 . ?
S1_42 C1_42 1.7743 . ?
C1_42 C2_42 1.3760 . ?
C1_42 C6_42 1.3763 . ?
C2_42 H2_42 0.9500 . ?
C2_42 C3_42 1.3796 . ?
C3_42 H3_42 0.9500 . ?
C3_42 C4_42 1.3724 . ?
C4_42 C5_42 1.3716 . ?
C4_42 C7_42 1.5308 . ?
C5_42 H5_42 0.9500 . ?
C5_42 C6_42 1.3881 . ?
C6_42 H6_42 0.9500 . ?
C7_42 H7A_42 0.9800 . ?
C7_42 H7B_42 0.9800 . ?
C7_42 H7C_42 0.9800 . ?
S1_44 C1_44 1.7854 . ?
C1_44 C2_44 1.3760 . ?
C1_44 C6_44 1.3801 . ?
C2_44 H2_44 0.9500 . ?
C2_44 C3_44 1.3754 . ?
C3_44 H3_44 0.9500 . ?
C3_44 C4_44 1.3737 . ?
C4_44 C5_44 1.3701 . ?
C4_44 C7_44 1.5331 . ?
C5_44 H5_44 0.9500 . ?
C5_44 C6_44 1.3954 . ?
C6_44 H6_44 0.9500 . ?
C7_44 H7A_44 0.9800 . ?
C7_44 H7B_44 0.9800 . ?
C7_44 H7C_44 0.9800 . ?
S1_45 C1_45 1.7742 . ?
C1_45 C2_45 1.3763 . ?
C1_45 C6_45 1.3785 . ?
C2_45 H2_45 0.9500 . ?
C2_45 C3_45 1.3793 . ?
C3_45 H3_45 0.9500 . ?
C3_45 C4_45 1.3706 . ?
C4_45 C5_45 1.3717 . ?
C4_45 C7_45 1.5333 . ?
C5_45 H5_45 0.9500 . ?
C5_45 C6_45 1.3827 . ?
C6_45 H6_45 0.9500 . ?
C7_45 H7A_45 0.9800 . ?
C7_45 H7B_45 0.9800 . ?
C7_45 H7C_45 0.9800 . ?
S1_46 C1_46 1.7700 . ?
C1_46 C2_46 1.3800 . ?
C1_46 C6_46 1.3755 . ?
C2_46 H2_46 0.9500 . ?
C2_46 C3_46 1.3771 . ?
C3_46 H3_46 0.9500 . ?
C3_46 C4_46 1.3718 . ?
C4_46 C5_46 1.3724 . ?
C4_46 C7_46 1.5322 . ?
C5_46 H5_46 0.9500 . ?
C5_46 C6_46 1.3910 . ?
C6_46 H6_46 0.9500 . ?
C7_46 H7A_46 0.9800 . ?
C7_46 H7B_46 0.9800 . ?
C7_46 H7C_46 0.9800 . ?
S1_47 C1_47 1.7738 . ?
C1_47 C2_47 1.3769 . ?
C1_47 C6_47 1.3747 . ?
C2_47 H2_47 0.9500 . ?
C2_47 C3_47 1.3780 . ?
C3_47 H3_47 0.9500 . ?
C3_47 C4_47 1.3694 . ?
C4_47 C5_47 1.3693 . ?
C4_47 C7_47 1.5322 . ?
C5_47 H5_47 0.9500 . ?
C5_47 C6_47 1.3948 . ?
C6_47 H6_47 0.9500 . ?
C7_47 H7A_47 0.9800 . ?
C7_47 H7B_47 0.9800 . ?
C7_47 H7C_47 0.9800 . ?
S1_43 C1_43 1.7762 . ?
C1_43 C2_43 1.3781 . ?
C1_43 C6_43 1.3782 . ?
C2_43 H2_43 0.9500 . ?
C2_43 C3_43 1.3780 . ?
C3_43 H3_43 0.9500 . ?
C3_43 C4_43 1.3713 . ?
C4_43 C5_43 1.3725 . ?
C4_43 C7_43 1.5317 . ?
C5_43 H5_43 0.9500 . ?
C5_43 C6_43 1.3934 . ?
C6_43 H6_43 0.9500 . ?
C7_43 H7A_43 0.9800 . ?
C7_43 H7B_43 0.9800 . ?
C7_43 H7C_43 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1_30 Ni22 Ni9 125.5 . . ?
S1_30 Ni22 S1_31 80.6 . . ?
S1_31 Ni22 Ni9 128.4 . . ?
S1_34 Ni22 Ni9 48.7 . . ?
S1_34 Ni22 S1_30 173.9 . . ?
S1_34 Ni22 S1_31 101.6 . . ?
S1_34 Ni22 S1_35 77.1 . . ?
S1_35 Ni22 Ni9 48.6 . . ?
S1_35 Ni22 S1_30 100.4 . . ?
S1_35 Ni22 S1_31 176.8 . . ?
S1_26 Ni15 Ni16 49.5 . . ?
S1_26 Ni15 S1_29 83.1 . . ?
S1_26 Ni15 S1_31 95.2 . . ?
S1_29 Ni15 Ni16 48.7 . . ?
S1_30 Ni15 Ni16 127.7 . . ?
S1_30 Ni15 S1_26 173.5 . . ?
S1_30 Ni15 S1_29 98.8 . . ?
S1_30 Ni15 S1_31 81.6 . . ?
S1_31 Ni15 Ni16 121.3 . . ?
S1_31 Ni15 S1_29 167.0 . . ?
Ni15 Ni16 Ni17 121.5 . . ?
S1_24 Ni16 Ni15 132.3 . . ?
S1_24 Ni16 Ni17 47.6 . . ?
S1_25 Ni16 Ni15 130.9 . . ?
S1_25 Ni16 Ni17 49.6 . . ?
S1_25 Ni16 S1_24 81.1 . . ?
S1_26 Ni16 Ni15 48.6 . . ?
S1_26 Ni16 Ni17 133.1 . . ?
S1_26 Ni16 S1_24 178.8 . . ?
S1_26 Ni16 S1_25 98.7 . . ?
S1_29 Ni16 Ni15 50.0 . . ?
S1_29 Ni16 Ni17 128.0 . . ?
S1_29 Ni16 S1_24 96.7 . . ?
S1_29 Ni16 S1_25 177.6 . . ?
S1_29 Ni16 S1_26 83.4 . . ?
S1_24 Ni17 Ni16 51.2 . . ?
S1_24 Ni17 S1_25 84.2 . . ?
S1_24 Ni17 S1_27 94.8 . . ?
S1_24 Ni17 S1_28 173.9 . . ?
S1_25 Ni17 Ni16 50.1 . . ?
S1_27 Ni17 Ni16 123.0 . . ?
S1_27 Ni17 S1_25 171.1 . . ?
S1_28 Ni17 Ni16 128.0 . . ?
S1_28 Ni17 S1_25 99.4 . . ?
S1_28 Ni17 S1_27 80.8 . . ?
S1_32 Ni2 Ni3 117.4 . . ?
S1_32 Ni2 S1_33 77.9 . . ?
S1_32 Ni2 S1_46 88.2 . . ?
S1_32 Ni2 S1_43 176.9 . . ?
S1_33 Ni2 Ni3 141.9 . . ?
S1_46 Ni2 Ni3 49.1 . . ?
S1_46 Ni2 S1_33 165.6 . . ?
S1_43 Ni2 Ni3 59.9 . . ?
S1_43 Ni2 S1_33 105.1 . . ?
S1_43 Ni2 S1_46 88.8 . . ?
S1_41 Ni3 Ni2 114.2 . . ?
S1_41 Ni3 S1_44 72.9 . . ?
S1_41 Ni3 S1_43 85.2 . . ?
S1_44 Ni3 Ni2 150.5 . . ?
S1_46 Ni3 Ni2 56.3 . . ?
S1_46 Ni3 S1_41 170.1 . . ?
S1_46 Ni3 S1_44 116.6 . . ?
S1_46 Ni3 S1_43 85.8 . . ?
S1_43 Ni3 Ni2 48.6 . . ?
S1_43 Ni3 S1_44 156.2 . . ?
S1_40 Ni4 Ni7 46.4 . . ?
S1_40 Ni4 S1_41 112.1 . . ?
S1_40 Ni4 S1_42 82.6 . . ?
S1_40 Ni4 S1_44 161.1 . . ?
S1_41 Ni4 Ni7 131.1 . . ?
S1_41 Ni4 S1_42 161.6 . . ?
S1_42 Ni4 Ni7 51.6 . . ?
S1_44 Ni4 Ni7 114.7 . . ?
S1_44 Ni4 S1_41 80.3 . . ?
S1_44 Ni4 S1_42 82.8 . . ?
Ni19 Ni18 Ni8 119.7 . . ?
S1_4 Ni18 Ni19 130.3 . . ?
S1_4 Ni18 Ni8 50.1 . . ?
S1_4 Ni18 S1_7 178.7 . . ?
S1_5 Ni18 Ni19 129.9 . . ?
S1_5 Ni18 Ni8 48.0 . . ?
S1_5 Ni18 S1_4 82.6 . . ?
S1_5 Ni18 S1_7 98.0 . . ?
S1_6 Ni18 Ni19 49.6 . . ?
S1_6 Ni18 Ni8 128.1 . . ?
S1_6 Ni18 S1_4 95.1 . . ?
S1_6 Ni18 S1_5 175.9 . . ?
S1_6 Ni18 S1_7 84.3 . . ?
S1_7 Ni18 Ni19 50.0 . . ?
S1_7 Ni18 Ni8 131.1 . . ?
S1_3 Ni19 Ni18 129.9 . . ?
S1_3 Ni19 S1_6 99.9 . . ?
S1_3 Ni19 S1_7 175.0 . . ?
S1_6 Ni19 Ni18 48.3 . . ?
S1_6 Ni19 S1_7 82.4 . . ?
S1_7 Ni19 Ni18 48.9 . . ?
S1_8 Ni19 Ni18 124.6 . . ?
S1_8 Ni19 S1_3 82.6 . . ?
S1_8 Ni19 S1_6 172.0 . . ?
S1_8 Ni19 S1_7 94.6 . . ?
S1_3 Ni20 Ni21 124.8 . . ?
S1_3 Ni20 S1_8 82.4 . . ?
S1_3 Ni20 S1_9 99.4 . . ?
S1_3 Ni20 S1_10 173.0 . . ?
S1_8 Ni20 Ni21 128.2 . . ?
S1_8 Ni20 S1_9 177.1 . . ?
S1_8 Ni20 S1_10 100.8 . . ?
S1_9 Ni20 Ni21 48.9 . . ?
S1_9 Ni20 S1_10 77.2 . . ?
S1_10 Ni20 Ni21 48.4 . . ?
S1_9 Ni21 Ni20 48.6 . . ?
S1_9 Ni21 S1_12 177.2 . . ?
S1_10 Ni21 Ni20 50.3 . . ?
S1_10 Ni21 S1_9 78.2 . . ?
S1_10 Ni21 S1_11 175.8 . . ?
S1_10 Ni21 S1_12 100.9 . . ?
S1_11 Ni21 Ni20 125.7 . . ?
S1_11 Ni21 S1_9 98.2 . . ?
S1_11 Ni21 S1_12 82.6 . . ?
S1_12 Ni21 Ni20 128.9 . . ?
S1_11 Ni12 Ni13 124.7 . . ?
S1_11 Ni12 S1_13 95.5 . . ?
S1_11 Ni12 S1_14 172.6 . . ?
S1_12 Ni12 Ni13 128.5 . . ?
S1_12 Ni12 S1_11 84.6 . . ?
S1_12 Ni12 S1_13 175.4 . . ?
S1_12 Ni12 S1_14 97.8 . . ?
S1_13 Ni12 Ni13 48.0 . . ?
S1_13 Ni12 S1_14 81.5 . . ?
S1_14 Ni12 Ni13 48.6 . . ?
Ni14 Ni13 Ni12 121.5 . . ?
S1_13 Ni13 Ni12 48.9 . . ?
S1_13 Ni13 Ni14 133.3 . . ?
S1_13 Ni13 S1_14 83.9 . . ?
S1_13 Ni13 S1_39 97.6 . . ?
S1_14 Ni13 Ni12 50.7 . . ?
S1_14 Ni13 Ni14 128.1 . . ?
S1_21 Ni13 Ni12 132.7 . . ?
S1_21 Ni13 Ni14 50.3 . . ?
S1_21 Ni13 S1_13 175.8 . . ?
S1_21 Ni13 S1_14 94.9 . . ?
S1_21 Ni13 S1_39 83.6 . . ?
S1_39 Ni13 Ni12 130.8 . . ?
S1_39 Ni13 Ni14 51.1 . . ?
S1_39 Ni13 S1_14 178.4 . . ?
S1_15 Ni1 Ni6 133.1 . . ?
S1_15 Ni1 S1_18 178.2 . . ?
S1_15 Ni1 S1_19 101.8 . . ?
S1_16 Ni1 Ni6 127.6 . . ?
S1_16 Ni1 S1_15 82.9 . . ?
S1_16 Ni1 S1_18 95.5 . . ?
S1_16 Ni1 S1_19 169.6 . . ?
S1_18 Ni1 Ni6 47.5 . . ?
S1_18 Ni1 S1_19 79.6 . . ?
S1_19 Ni1 Ni6 42.9 . . ?
Ni10 Ni7 Ni4 123.9 . . ?
S1_38 Ni7 Ni4 127.6 . . ?
S1_38 Ni7 Ni10 51.2 . . ?
S1_38 Ni7 S1_42 172.9 . . ?
S1_40 Ni7 Ni4 43.7 . . ?
S1_40 Ni7 Ni10 129.1 . . ?
S1_40 Ni7 S1_38 94.8 . . ?
S1_40 Ni7 S1_42 80.2 . . ?
S1_42 Ni7 Ni4 51.1 . . ?
S1_42 Ni7 Ni10 135.9 . . ?
S1_45 Ni7 Ni4 136.6 . . ?
S1_45 Ni7 Ni10 48.6 . . ?
S1_45 Ni7 S1_38 83.5 . . ?
S1_45 Ni7 S1_40 177.7 . . ?
S1_45 Ni7 S1_42 101.6 . . ?
S1_4 Ni8 Ni18 48.2 . . ?
S1_5 Ni8 Ni18 48.4 . . ?
S1_5 Ni8 S1_4 81.4 . . ?
S1_5 Ni8 S1_15 167.9 . . ?
S1_5 Ni8 S1_16 103.4 . . ?
S1_15 Ni8 Ni18 120.3 . . ?
S1_15 Ni8 S1_4 92.7 . . ?
S1_15 Ni8 S1_16 81.2 . . ?
S1_16 Ni8 Ni18 130.5 . . ?
S1_16 Ni8 S1_4 171.4 . . ?
S1_34 Ni9 Ni22 47.9 . . ?
S1_34 Ni9 S1_35 77.0 . . ?
S1_34 Ni9 S1_36 174.5 . . ?
S1_34 Ni9 S1_37 102.6 . . ?
S1_35 Ni9 Ni22 49.3 . . ?
S1_35 Ni9 S1_36 99.0 . . ?
S1_35 Ni9 S1_37 179.7 . . ?
S1_36 Ni9 Ni22 126.6 . . ?
S1_37 Ni9 Ni22 130.5 . . ?
S1_37 Ni9 S1_36 81.3 . . ?
S1_36 Ni10 Ni7 126.7 . . ?
S1_36 Ni10 S1_37 82.0 . . ?
S1_36 Ni10 S1_38 94.5 . . ?
S1_37 Ni10 Ni7 128.4 . . ?
S1_37 Ni10 S1_38 175.0 . . ?
S1_38 Ni10 Ni7 51.3 . . ?
S1_45 Ni10 Ni7 46.6 . . ?
S1_45 Ni10 S1_36 173.0 . . ?
S1_45 Ni10 S1_37 100.9 . . ?
S1_45 Ni10 S1_38 82.1 . . ?
S1_27 Ni11 S1_28 81.5 . . ?
S1_27 Ni11 S1_32 159.3 . . ?
S1_27 Ni11 S1_33 93.5 . . ?
S1_28 Ni11 S1_32 111.6 . . ?
S1_28 Ni11 S1_33 173.2 . . ?
S1_33 Ni11 S1_32 72.0 . . ?
S1_21 Ni14 Ni13 49.2 . . ?
S1_21 Ni14 S1_22 99.7 . . ?
S1_21 Ni14 S1_39 82.5 . . ?
S1_22 Ni14 Ni13 125.4 . . ?
S1_22 Ni14 S1_39 171.9 . . ?
S1_23 Ni14 Ni13 127.6 . . ?
S1_23 Ni14 S1_21 176.6 . . ?
S1_23 Ni14 S1_22 81.6 . . ?
S1_23 Ni14 S1_39 95.7 . . ?
S1_39 Ni14 Ni13 50.8 . . ?
S1_17 Ni5 S1_47 80.7 . . ?
S1_22 Ni5 S1_17 173.1 . . ?
S1_22 Ni5 S1_47 99.9 . . ?
S1_23 Ni5 S1_17 94.9 . . ?
S1_23 Ni5 S1_22 83.5 . . ?
S1_23 Ni5 S1_47 170.2 . . ?
S1_17 Ni6 Ni1 129.8 . . ?
S1_18 Ni6 Ni1 48.1 . . ?
S1_18 Ni6 S1_17 177.9 . . ?
S1_19 Ni6 Ni1 48.6 . . ?
S1_19 Ni6 S1_17 93.7 . . ?
S1_19 Ni6 S1_18 84.7 . . ?
S1_19 Ni6 S1_47 174.6 . . ?
S1_47 Ni6 Ni1 131.9 . . ?
S1_47 Ni6 S1_17 82.5 . . ?
S1_47 Ni6 S1_18 99.0 . . ?
Ni20 S1_3 Ni19 96.1 . . ?
C1_3 S1_3 Ni19 110.8 . . ?
C1_3 S1_3 Ni20 106.9 . . ?
C2_3 C1_3 S1_3 118.6 . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C6_3 C1_3 S1_3 121.4 . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C1_3 C2_3 C3_3 120.0 . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 C2_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C3_3 C4_3 C5_3 120.0 . . ?
C3_3 C4_3 C7_3 119.7 . . ?
C5_3 C4_3 C7_3 120.3 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C1_3 C6_3 H6_3 120.0 . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C4_3 C7_3 H7A_3 109.5 . . ?
C4_3 C7_3 H7B_3 109.5 . . ?
C4_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
Ni18 S1_4 Ni8 81.8 . . ?
C1_4 S1_4 Ni18 101.0 . . ?
C1_4 S1_4 Ni8 111.9 . . ?
C2_4 C1_4 S1_4 120.7 . . ?
C2_4 C1_4 C6_4 117.8 . . ?
C6_4 C1_4 S1_4 121.4 . . ?
C1_4 C2_4 H2_4 119.1 . . ?
C3_4 C2_4 C1_4 121.8 . . ?
C3_4 C2_4 H2_4 119.1 . . ?
C2_4 C3_4 H3_4 120.1 . . ?
C4_4 C3_4 C2_4 119.8 . . ?
C4_4 C3_4 H3_4 120.1 . . ?
C3_4 C4_4 C5_4 119.7 . . ?
C3_4 C4_4 C7_4 120.2 . . ?
C5_4 C4_4 C7_4 120.1 . . ?
C4_4 C5_4 H5_4 120.1 . . ?
C4_4 C5_4 C6_4 119.8 . . ?
C6_4 C5_4 H5_4 120.1 . . ?
C1_4 C6_4 C5_4 121.1 . . ?
C1_4 C6_4 H6_4 119.5 . . ?
C5_4 C6_4 H6_4 119.5 . . ?
C4_4 C7_4 H7A_4 109.5 . . ?
C4_4 C7_4 H7B_4 109.5 . . ?
C4_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
Ni8 S1_5 Ni18 83.6 . . ?
C1_5 S1_5 Ni18 116.1 . . ?
C1_5 S1_5 Ni8 112.1 . . ?
C2_5 C1_5 S1_5 122.3 . . ?
C6_5 C1_5 S1_5 120.0 . . ?
C6_5 C1_5 C2_5 117.7 . . ?
C1_5 C2_5 H2_5 119.7 . . ?
C3_5 C2_5 C1_5 120.6 . . ?
C3_5 C2_5 H2_5 119.7 . . ?
C2_5 C3_5 H3_5 119.5 . . ?
C4_5 C3_5 C2_5 121.1 . . ?
C4_5 C3_5 H3_5 119.5 . . ?
C3_5 C4_5 C5_5 119.4 . . ?
C3_5 C4_5 C7_5 120.5 . . ?
C5_5 C4_5 C7_5 120.1 . . ?
C4_5 C5_5 H5_5 120.4 . . ?
C4_5 C5_5 C6_5 119.2 . . ?
C6_5 C5_5 H5_5 120.4 . . ?
C1_5 C6_5 C5_5 122.0 . . ?
C1_5 C6_5 H6_5 119.0 . . ?
C5_5 C6_5 H6_5 119.0 . . ?
C4_5 C7_5 H7A_5 109.5 . . ?
C4_5 C7_5 H7B_5 109.5 . . ?
C4_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
Ni18 S1_6 Ni19 82.1 . . ?
C1_6 S1_6 Ni18 116.0 . . ?
C1_6 S1_6 Ni19 111.6 . . ?
C2_6 C1_6 S1_6 120.1 . . ?
C6_6 C1_6 S1_6 120.6 . . ?
C6_6 C1_6 C2_6 119.3 . . ?
C1_6 C2_6 H2_6 119.8 . . ?
C3_6 C2_6 C1_6 120.3 . . ?
C3_6 C2_6 H2_6 119.8 . . ?
C2_6 C3_6 H3_6 119.9 . . ?
C4_6 C3_6 C2_6 120.3 . . ?
C4_6 C3_6 H3_6 119.9 . . ?
C3_6 C4_6 C5_6 120.4 . . ?
C3_6 C4_6 C7_6 119.8 . . ?
C5_6 C4_6 C7_6 119.8 . . ?
C4_6 C5_6 H5_6 120.5 . . ?
C4_6 C5_6 C6_6 119.1 . . ?
C6_6 C5_6 H5_6 120.5 . . ?
C1_6 C6_6 C5_6 120.6 . . ?
C1_6 C6_6 H6_6 119.7 . . ?
C5_6 C6_6 H6_6 119.7 . . ?
C4_6 C7_6 H7A_6 109.5 . . ?
C4_6 C7_6 H7B_6 109.5 . . ?
C4_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
Ni18 S1_7 Ni19 81.1 . . ?
C1_7 S1_7 Ni18 103.0 . . ?
C1_7 S1_7 Ni19 112.1 . . ?
C2_7 C1_7 S1_7 119.2 . . ?
C6_7 C1_7 S1_7 122.9 . . ?
C6_7 C1_7 C2_7 117.9 . . ?
C1_7 C2_7 H2_7 119.2 . . ?
C3_7 C2_7 C1_7 121.6 . . ?
C3_7 C2_7 H2_7 119.2 . . ?
C2_7 C3_7 H3_7 119.8 . . ?
C2_7 C3_7 C4_7 120.4 . . ?
C4_7 C3_7 H3_7 119.8 . . ?
C3_7 C4_7 C5_7 119.2 . . ?
C3_7 C4_7 C7_7 120.2 . . ?
C5_7 C4_7 C7_7 120.5 . . ?
C4_7 C5_7 H5_7 120.0 . . ?
C4_7 C5_7 C6_7 119.9 . . ?
C6_7 C5_7 H5_7 120.0 . . ?
C1_7 C6_7 C5_7 121.0 . . ?
C1_7 C6_7 H6_7 119.5 . . ?
C5_7 C6_7 H6_7 119.5 . . ?
C4_7 C7_7 H7A_7 109.5 . . ?
C4_7 C7_7 H7B_7 109.5 . . ?
C4_7 C7_7 H7C_7 109.5 . . ?
H7A_7 C7_7 H7B_7 109.5 . . ?
H7A_7 C7_7 H7C_7 109.5 . . ?
H7B_7 C7_7 H7C_7 109.5 . . ?
Ni19 S1_8 Ni20 95.3 . . ?
C1_8 S1_8 Ni19 113.6 . . ?
C1_8 S1_8 Ni20 110.1 . . ?
C2_8 C1_8 S1_8 121.6 . . ?
C6_8 C1_8 S1_8 119.9 . . ?
C6_8 C1_8 C2_8 118.5 . . ?
C1_8 C2_8 H2_8 120.0 . . ?
C1_8 C2_8 C3_8 120.1 . . ?
C3_8 C2_8 H2_8 120.0 . . ?
C2_8 C3_8 H3_8 119.6 . . ?
C4_8 C3_8 C2_8 120.9 . . ?
C4_8 C3_8 H3_8 119.6 . . ?
C3_8 C4_8 C5_8 120.0 . . ?
C3_8 C4_8 C7_8 120.3 . . ?
C5_8 C4_8 C7_8 119.8 . . ?
C4_8 C5_8 H5_8 120.6 . . ?
C4_8 C5_8 C6_8 118.8 . . ?
C6_8 C5_8 H5_8 120.6 . . ?
C1_8 C6_8 C5_8 121.8 . . ?
C1_8 C6_8 H6_8 119.1 . . ?
C5_8 C6_8 H6_8 119.1 . . ?
C4_8 C7_8 H7A_8 109.5 . . ?
C4_8 C7_8 H7B_8 109.5 . . ?
C4_8 C7_8 H7C_8 109.5 . . ?
H7A_8 C7_8 H7B_8 109.5 . . ?
H7A_8 C7_8 H7C_8 109.5 . . ?
H7B_8 C7_8 H7C_8 109.5 . . ?
Ni20 S1_9 Ni21 82.5 . . ?
C1_9 S1_9 Ni20 114.6 . . ?
C1_9 S1_9 Ni21 115.4 . . ?
C2_9 C1_9 S1_9 122.6 . . ?
C2_9 C1_9 C6_9 117.5 . . ?
C6_9 C1_9 S1_9 119.9 . . ?
C1_9 C2_9 H2_9 118.9 . . ?
C1_9 C2_9 C3_9 122.2 . . ?
C3_9 C2_9 H2_9 118.9 . . ?
C2_9 C3_9 H3_9 120.1 . . ?
C4_9 C3_9 C2_9 119.7 . . ?
C4_9 C3_9 H3_9 120.1 . . ?
C3_9 C4_9 C5_9 119.4 . . ?
C3_9 C4_9 C7_9 120.4 . . ?
C5_9 C4_9 C7_9 120.2 . . ?
C4_9 C5_9 H5_9 119.7 . . ?
C4_9 C5_9 C6_9 120.6 . . ?
C6_9 C5_9 H5_9 119.7 . . ?
C1_9 C6_9 C5_9 120.7 . . ?
C1_9 C6_9 H6_9 119.6 . . ?
C5_9 C6_9 H6_9 119.6 . . ?
C4_9 C7_9 H7A_9 109.5 . . ?
C4_9 C7_9 H7B_9 109.5 . . ?
C4_9 C7_9 H7C_9 109.5 . . ?
H7A_9 C7_9 H7B_9 109.5 . . ?
H7A_9 C7_9 H7C_9 109.5 . . ?
H7B_9 C7_9 H7C_9 109.5 . . ?
Ni21 S1_10 Ni20 81.3 . . ?
C1_10 S1_10 Ni20 112.3 . . ?
C1_10 S1_10 Ni21 120.4 . . ?
C2_10 C1_10 S1_10 121.6 . . ?
C2_10 C1_10 C6_10 118.8 . . ?
C6_10 C1_10 S1_10 119.6 . . ?
C1_10 C2_10 H2_10 119.9 . . ?
C3_10 C2_10 C1_10 120.1 . . ?
C3_10 C2_10 H2_10 119.9 . . ?
C2_10 C3_10 H3_10 119.6 . . ?
C4_10 C3_10 C2_10 120.8 . . ?
C4_10 C3_10 H3_10 119.6 . . ?
C3_10 C4_10 C5_10 120.1 . . ?
C3_10 C4_10 C7_10 120.0 . . ?
C5_10 C4_10 C7_10 119.9 . . ?
C4_10 C5_10 H5_10 120.6 . . ?
C4_10 C5_10 C6_10 118.9 . . ?
C6_10 C5_10 H5_10 120.6 . . ?
C1_10 C6_10 C5_10 121.3 . . ?
C1_10 C6_10 H6_10 119.3 . . ?
C5_10 C6_10 H6_10 119.3 . . ?
C4_10 C7_10 H7A_10 109.5 . . ?
C4_10 C7_10 H7B_10 109.5 . . ?
C4_10 C7_10 H7C_10 109.5 . . ?
H7A_10 C7_10 H7B_10 109.5 . . ?
H7A_10 C7_10 H7C_10 109.5 . . ?
H7B_10 C7_10 H7C_10 109.5 . . ?
Ni12 S1_11 Ni21 94.3 . . ?
C1_11 S1_11 Ni21 110.9 . . ?
C1_11 S1_11 Ni12 108.2 . . ?
C2_11 C1_11 S1_11 120.4 . . ?
C6_11 C1_11 S1_11 121.8 . . ?
C6_11 C1_11 C2_11 117.8 . . ?
C1_11 C2_11 H2_11 119.2 . . ?
C3_11 C2_11 C1_11 121.6 . . ?
C3_11 C2_11 H2_11 119.2 . . ?
C2_11 C3_11 H3_11 119.9 . . ?
C4_11 C3_11 C2_11 120.2 . . ?
C4_11 C3_11 H3_11 119.9 . . ?
C3_11 C4_11 C7_11 120.2 . . ?
C5_11 C4_11 C3_11 119.2 . . ?
C5_11 C4_11 C7_11 120.6 . . ?
C4_11 C5_11 H5_11 119.7 . . ?
C4_11 C5_11 C6_11 120.5 . . ?
C6_11 C5_11 H5_11 119.7 . . ?
C1_11 C6_11 C5_11 120.6 . . ?
C1_11 C6_11 H6_11 119.7 . . ?
C5_11 C6_11 H6_11 119.7 . . ?
C4_11 C7_11 H7A_11 109.5 . . ?
C4_11 C7_11 H7B_11 109.5 . . ?
C4_11 C7_11 H7C_11 109.5 . . ?
H7A_11 C7_11 H7B_11 109.5 . . ?
H7A_11 C7_11 H7C_11 109.5 . . ?
H7B_11 C7_11 H7C_11 109.5 . . ?
Ni12 S1_12 Ni21 94.0 . . ?
C1_12 S1_12 Ni21 111.8 . . ?
C1_12 S1_12 Ni12 103.7 . . ?
C2_12 C1_12 S1_12 120.9 . . ?
C2_12 C1_12 C6_12 118.3 . . ?
C6_12 C1_12 S1_12 120.8 . . ?
C1_12 C2_12 H2_12 119.5 . . ?
C3_12 C2_12 C1_12 121.0 . . ?
C3_12 C2_12 H2_12 119.5 . . ?
C2_12 C3_12 H3_12 119.9 . . ?
C4_12 C3_12 C2_12 120.2 . . ?
C4_12 C3_12 H3_12 119.9 . . ?
C3_12 C4_12 C5_12 120.0 . . ?
C3_12 C4_12 C7_12 120.2 . . ?
C5_12 C4_12 C7_12 119.9 . . ?
C4_12 C5_12 H5_12 120.2 . . ?
C4_12 C5_12 C6_12 119.6 . . ?
C6_12 C5_12 H5_12 120.2 . . ?
C1_12 C6_12 C5_12 120.9 . . ?
C1_12 C6_12 H6_12 119.6 . . ?
C5_12 C6_12 H6_12 119.6 . . ?
C4_12 C7_12 H7A_12 109.5 . . ?
C4_12 C7_12 H7B_12 109.5 . . ?
C4_12 C7_12 H7C_12 109.5 . . ?
H7A_12 C7_12 H7B_12 109.5 . . ?
H7A_12 C7_12 H7C_12 109.5 . . ?
H7B_12 C7_12 H7C_12 109.5 . . ?
Ni13 S1_13 Ni12 83.1 . . ?
C1_13 S1_13 Ni12 109.2 . . ?
C1_13 S1_13 Ni13 104.1 . . ?
C2_13 C1_13 S1_13 121.9 . . ?
C2_13 C1_13 C6_13 118.2 . . ?
C6_13 C1_13 S1_13 119.9 . . ?
C1_13 C2_13 H2_13 119.6 . . ?
C1_13 C2_13 C3_13 120.8 . . ?
C3_13 C2_13 H2_13 119.6 . . ?
C2_13 C3_13 H3_13 119.7 . . ?
C4_13 C3_13 C2_13 120.5 . . ?
C4_13 C3_13 H3_13 119.7 . . ?
C3_13 C4_13 C7_13 120.3 . . ?
C5_13 C4_13 C3_13 119.6 . . ?
C5_13 C4_13 C7_13 120.1 . . ?
C4_13 C5_13 H5_13 120.3 . . ?
C4_13 C5_13 C6_13 119.5 . . ?
C6_13 C5_13 H5_13 120.3 . . ?
C1_13 C6_13 C5_13 121.4 . . ?
C1_13 C6_13 H6_13 119.3 . . ?
C5_13 C6_13 H6_13 119.3 . . ?
C4_13 C7_13 H7A_13 109.5 . . ?
C4_13 C7_13 H7B_13 109.5 . . ?
C4_13 C7_13 H7C_13 109.5 . . ?
H7A_13 C7_13 H7B_13 109.5 . . ?
H7A_13 C7_13 H7C_13 109.5 . . ?
H7B_13 C7_13 H7C_13 109.5 . . ?
Ni13 S1_14 Ni12 80.7 . . ?
C1_14 S1_14 Ni12 104.2 . . ?
C1_14 S1_14 Ni13 111.8 . . ?
C2_14 C1_14 S1_14 119.7 . . ?
C2_14 C1_14 C6_14 118.3 . . ?
C6_14 C1_14 S1_14 122.0 . . ?
C1_14 C2_14 H2_14 119.9 . . ?
C1_14 C2_14 C3_14 120.2 . . ?
C3_14 C2_14 H2_14 119.9 . . ?
C2_14 C3_14 H3_14 119.5 . . ?
C4_14 C3_14 C2_14 120.9 . . ?
C4_14 C3_14 H3_14 119.5 . . ?
C3_14 C4_14 C5_14 120.2 . . ?
C3_14 C4_14 C7_14 120.0 . . ?
C5_14 C4_14 C7_14 119.8 . . ?
C4_14 C5_14 H5_14 120.9 . . ?
C4_14 C5_14 C6_14 118.1 . . ?
C6_14 C5_14 H5_14 120.9 . . ?
C1_14 C6_14 C5_14 122.3 . . ?
C1_14 C6_14 H6_14 118.8 . . ?
C5_14 C6_14 H6_14 118.8 . . ?
C4_14 C7_14 H7A_14 109.5 . . ?
C4_14 C7_14 H7B_14 109.5 . . ?
C4_14 C7_14 H7C_14 109.5 . . ?
H7A_14 C7_14 H7B_14 109.5 . . ?
H7A_14 C7_14 H7C_14 109.5 . . ?
H7B_14 C7_14 H7C_14 109.5 . . ?
Ni1 S1_15 Ni8 92.4 . . ?
C1_15 S1_15 Ni1 106.2 . . ?
C1_15 S1_15 Ni8 107.7 . . ?
C2_15 C1_15 S1_15 120.2 . . ?
C6_15 C1_15 S1_15 121.3 . . ?
C6_15 C1_15 C2_15 118.5 . . ?
C1_15 C2_15 H2_15 119.4 . . ?
C3_15 C2_15 C1_15 121.1 . . ?
C3_15 C2_15 H2_15 119.4 . . ?
C2_15 C3_15 H3_15 120.0 . . ?
C4_15 C3_15 C2_15 119.9 . . ?
C4_15 C3_15 H3_15 120.0 . . ?
C3_15 C4_15 C7_15 119.9 . . ?
C5_15 C4_15 C3_15 119.8 . . ?
C5_15 C4_15 C7_15 120.3 . . ?
C4_15 C5_15 H5_15 120.0 . . ?
C4_15 C5_15 C6_15 119.9 . . ?
C6_15 C5_15 H5_15 120.0 . . ?
C1_15 C6_15 C5_15 120.6 . . ?
C1_15 C6_15 H6_15 119.7 . . ?
C5_15 C6_15 H6_15 119.7 . . ?
C4_15 C7_15 H7A_15 109.5 . . ?
C4_15 C7_15 H7B_15 109.5 . . ?
C4_15 C7_15 H7C_15 109.5 . . ?
H7A_15 C7_15 H7B_15 109.5 . . ?
H7A_15 C7_15 H7C_15 109.5 . . ?
H7B_15 C7_15 H7C_15 109.5 . . ?
Ni1 S1_16 Ni8 93.0 . . ?
C1_16 S1_16 Ni1 113.4 . . ?
C1_16 S1_16 Ni8 109.3 . . ?
C2_16 C1_16 S1_16 121.9 . . ?
C6_16 C1_16 S1_16 119.8 . . ?
C6_16 C1_16 C2_16 118.3 . . ?
C1_16 C2_16 H2_16 119.6 . . ?
C1_16 C2_16 C3_16 120.8 . . ?
C3_16 C2_16 H2_16 119.6 . . ?
C2_16 C3_16 H3_16 119.9 . . ?
C4_16 C3_16 C2_16 120.2 . . ?
C4_16 C3_16 H3_16 119.9 . . ?
C3_16 C4_16 C5_16 120.0 . . ?
C3_16 C4_16 C7_16 120.1 . . ?
C5_16 C4_16 C7_16 119.8 . . ?
C4_16 C5_16 H5_16 120.3 . . ?
C4_16 C5_16 C6_16 119.3 . . ?
C6_16 C5_16 H5_16 120.3 . . ?
C1_16 C6_16 C5_16 121.3 . . ?
C1_16 C6_16 H6_16 119.3 . . ?
C5_16 C6_16 H6_16 119.3 . . ?
C4_16 C7_16 H7A_16 109.5 . . ?
C4_16 C7_16 H7B_16 109.5 . . ?
C4_16 C7_16 H7C_16 109.5 . . ?
H7A_16 C7_16 H7B_16 109.5 . . ?
H7A_16 C7_16 H7C_16 109.5 . . ?
H7B_16 C7_16 H7C_16 109.5 . . ?
Ni5 S1_17 Ni6 85.7 . . ?
C1_17 S1_17 Ni5 109.5 . . ?
C1_17 S1_17 Ni6 102.4 . . ?
C2_17 C1_17 S1_17 121.5 . . ?
C2_17 C1_17 C6_17 118.8 . . ?
C6_17 C1_17 S1_17 119.8 . . ?
C1_17 C2_17 H2_17 119.7 . . ?
C1_17 C2_17 C3_17 120.7 . . ?
C3_17 C2_17 H2_17 119.7 . . ?
C2_17 C3_17 H3_17 119.9 . . ?
C4_17 C3_17 C2_17 120.1 . . ?
C4_17 C3_17 H3_17 119.9 . . ?
C3_17 C4_17 C5_17 120.3 . . ?
C3_17 C4_17 C7_17 120.2 . . ?
C5_17 C4_17 C7_17 119.5 . . ?
C4_17 C5_17 H5_17 120.4 . . ?
C4_17 C5_17 C6_17 119.1 . . ?
C6_17 C5_17 H5_17 120.4 . . ?
C1_17 C6_17 C5_17 121.0 . . ?
C1_17 C6_17 H6_17 119.5 . . ?
C5_17 C6_17 H6_17 119.5 . . ?
C4_17 C7_17 H7A_17 109.5 . . ?
C4_17 C7_17 H7B_17 109.5 . . ?
C4_17 C7_17 H7C_17 109.5 . . ?
H7A_17 C7_17 H7B_17 109.5 . . ?
H7A_17 C7_17 H7C_17 109.5 . . ?
H7B_17 C7_17 H7C_17 109.5 . . ?
Ni6 S1_18 Ni1 84.4 . . ?
C1_18 S1_18 Ni1 105.3 . . ?
C1_18 S1_18 Ni6 105.7 . . ?
C2_18 C1_18 S1_18 120.5 . . ?
C2_18 C1_18 C6_18 117.9 . . ?
C6_18 C1_18 S1_18 121.6 . . ?
C1_18 C2_18 H2_18 119.4 . . ?
C1_18 C2_18 C3_18 121.1 . . ?
C3_18 C2_18 H2_18 119.4 . . ?
C2_18 C3_18 H3_18 119.8 . . ?
C4_18 C3_18 C2_18 120.5 . . ?
C4_18 C3_18 H3_18 119.8 . . ?
C3_18 C4_18 C7_18 120.2 . . ?
C5_18 C4_18 C3_18 119.5 . . ?
C5_18 C4_18 C7_18 120.3 . . ?
C4_18 C5_18 H5_18 120.2 . . ?
C4_18 C5_18 C6_18 119.7 . . ?
C6_18 C5_18 H5_18 120.2 . . ?
C1_18 C6_18 C5_18 121.4 . . ?
C1_18 C6_18 H6_18 119.3 . . ?
C5_18 C6_18 H6_18 119.3 . . ?
C4_18 C7_18 H7A_18 109.5 . . ?
C4_18 C7_18 H7B_18 109.5 . . ?
C4_18 C7_18 H7C_18 109.5 . . ?
H7A_18 C7_18 H7B_18 109.5 . . ?
H7A_18 C7_18 H7C_18 109.5 . . ?
H7B_18 C7_18 H7C_18 109.5 . . ?
Ni6 S1_19 Ni1 88.4 . . ?
C1_19 S1_19 Ni1 110.7 . . ?
C1_19 S1_19 Ni6 116.0 . . ?
C2_19 C1_19 S1_19 120.7 . . ?
C2_19 C1_19 C6_19 117.9 . . ?
C6_19 C1_19 S1_19 121.3 . . ?
C1_19 C2_19 H2_19 119.1 . . ?
C1_19 C2_19 C3_19 121.7 . . ?
C3_19 C2_19 H2_19 119.1 . . ?
C2_19 C3_19 H3_19 120.0 . . ?
C4_19 C3_19 C2_19 120.0 . . ?
C4_19 C3_19 H3_19 120.0 . . ?
C3_19 C4_19 C5_19 119.6 . . ?
C3_19 C4_19 C7_19 120.2 . . ?
C5_19 C4_19 C7_19 120.2 . . ?
C4_19 C5_19 H5_19 120.1 . . ?
C4_19 C5_19 C6_19 119.8 . . ?
C6_19 C5_19 H5_19 120.1 . . ?
C1_19 C6_19 C5_19 121.0 . . ?
C1_19 C6_19 H6_19 119.5 . . ?
C5_19 C6_19 H6_19 119.5 . . ?
C4_19 C7_19 H7A_19 109.5 . . ?
C4_19 C7_19 H7B_19 109.5 . . ?
C4_19 C7_19 H7C_19 109.5 . . ?
H7A_19 C7_19 H7B_19 109.5 . . ?
H7A_19 C7_19 H7C_19 109.5 . . ?
H7B_19 C7_19 H7C_19 109.5 . . ?
Ni13 S1_21 Ni14 80.5 . . ?
C1_21 S1_21 Ni13 103.3 . . ?
C1_21 S1_21 Ni14 112.6 . . ?
C2_21 C1_21 S1_21 120.6 . . ?
C2_21 C1_21 C6_21 118.1 . . ?
C6_21 C1_21 S1_21 121.2 . . ?
C1_21 C2_21 H2_21 119.4 . . ?
C3_21 C2_21 C1_21 121.2 . . ?
C3_21 C2_21 H2_21 119.4 . . ?
C2_21 C3_21 H3_21 119.9 . . ?
C4_21 C3_21 C2_21 120.2 . . ?
C4_21 C3_21 H3_21 119.9 . . ?
C3_21 C4_21 C5_21 119.7 . . ?
C3_21 C4_21 C7_21 120.3 . . ?
C5_21 C4_21 C7_21 120.0 . . ?
C4_21 C5_21 H5_21 120.2 . . ?
C4_21 C5_21 C6_21 119.6 . . ?
C6_21 C5_21 H5_21 120.2 . . ?
C1_21 C6_21 C5_21 121.1 . . ?
C1_21 C6_21 H6_21 119.5 . . ?
C5_21 C6_21 H6_21 119.5 . . ?
C4_21 C7_21 H7A_21 109.5 . . ?
C4_21 C7_21 H7B_21 109.5 . . ?
C4_21 C7_21 H7C_21 109.5 . . ?
H7A_21 C7_21 H7B_21 109.5 . . ?
H7A_21 C7_21 H7C_21 109.5 . . ?
H7B_21 C7_21 H7C_21 109.5 . . ?
Ni5 S1_22 Ni14 93.1 . . ?
C1_22 S1_22 Ni14 111.5 . . ?
C1_22 S1_22 Ni5 119.8 . . ?
C2_22 C1_22 S1_22 122.0 . . ?
C6_22 C1_22 S1_22 120.1 . . ?
C6_22 C1_22 C2_22 117.9 . . ?
C1_22 C2_22 H2_22 119.5 . . ?
C1_22 C2_22 C3_22 121.0 . . ?
C3_22 C2_22 H2_22 119.5 . . ?
C2_22 C3_22 H3_22 119.9 . . ?
C4_22 C3_22 C2_22 120.3 . . ?
C4_22 C3_22 H3_22 119.9 . . ?
C3_22 C4_22 C5_22 119.9 . . ?
C3_22 C4_22 C7_22 120.3 . . ?
C5_22 C4_22 C7_22 119.8 . . ?
C4_22 C5_22 H5_22 120.4 . . ?
C4_22 C5_22 C6_22 119.2 . . ?
C6_22 C5_22 H5_22 120.4 . . ?
C1_22 C6_22 C5_22 121.8 . . ?
C1_22 C6_22 H6_22 119.1 . . ?
C5_22 C6_22 H6_22 119.1 . . ?
C4_22 C7_22 H7A_22 109.5 . . ?
C4_22 C7_22 H7B_22 109.5 . . ?
C4_22 C7_22 H7C_22 109.5 . . ?
H7A_22 C7_22 H7B_22 109.5 . . ?
H7A_22 C7_22 H7C_22 109.5 . . ?
H7B_22 C7_22 H7C_22 109.5 . . ?
Ni5 S1_23 Ni14 94.9 . . ?
C1_23 S1_23 Ni14 124.4 . . ?
C1_23 S1_23 Ni5 113.6 . . ?
C2_23 C1_23 S1_23 120.6 . . ?
C6_23 C1_23 S1_23 119.2 . . ?
C6_23 C1_23 C2_23 120.2 . . ?
C1_23 C2_23 H2_23 120.1 . . ?
C3_23 C2_23 C1_23 119.8 . . ?
C3_23 C2_23 H2_23 120.1 . . ?
C2_23 C3_23 H3_23 120.1 . . ?
C2_23 C3_23 C4_23 119.8 . . ?
C4_23 C3_23 H3_23 120.1 . . ?
C3_23 C4_23 C7_23 119.4 . . ?
C5_23 C4_23 C3_23 121.1 . . ?
C5_23 C4_23 C7_23 119.6 . . ?
C4_23 C5_23 H5_23 120.6 . . ?
C4_23 C5_23 C6_23 118.7 . . ?
C6_23 C5_23 H5_23 120.6 . . ?
C1_23 C6_23 C5_23 120.4 . . ?
C1_23 C6_23 H6_23 119.8 . . ?
C5_23 C6_23 H6_23 119.8 . . ?
C4_23 C7_23 H7A_23 109.5 . . ?
C4_23 C7_23 H7B_23 109.5 . . ?
C4_23 C7_23 H7C_23 109.5 . . ?
H7A_23 C7_23 H7B_23 109.5 . . ?
H7A_23 C7_23 H7C_23 109.5 . . ?
H7B_23 C7_23 H7C_23 109.5 . . ?
Ni17 S1_24 Ni16 81.2 . . ?
C1_24 S1_24 Ni16 101.2 . . ?
C1_24 S1_24 Ni17 114.5 . . ?
C2_24 C1_24 S1_24 121.0 . . ?
C6_24 C1_24 S1_24 121.3 . . ?
C6_24 C1_24 C2_24 117.7 . . ?
C1_24 C2_24 H2_24 119.6 . . ?
C3_24 C2_24 C1_24 120.7 . . ?
C3_24 C2_24 H2_24 119.6 . . ?
C2_24 C3_24 H3_24 119.5 . . ?
C4_24 C3_24 C2_24 121.1 . . ?
C4_24 C3_24 H3_24 119.5 . . ?
C3_24 C4_24 C5_24 119.3 . . ?
C3_24 C4_24 C7_24 120.4 . . ?
C5_24 C4_24 C7_24 120.3 . . ?
C4_24 C5_24 H5_24 120.4 . . ?
C4_24 C5_24 C6_24 119.1 . . ?
C6_24 C5_24 H5_24 120.4 . . ?
C1_24 C6_24 C5_24 122.0 . . ?
C1_24 C6_24 H6_24 119.0 . . ?
C5_24 C6_24 H6_24 119.0 . . ?
C4_24 C7_24 H7A_24 109.5 . . ?
C4_24 C7_24 H7B_24 109.5 . . ?
C4_24 C7_24 H7C_24 109.5 . . ?
H7A_24 C7_24 H7B_24 109.5 . . ?
H7A_24 C7_24 H7C_24 109.5 . . ?
H7B_24 C7_24 H7C_24 109.5 . . ?
Ni17 S1_25 Ni16 80.3 . . ?
C1_25 S1_25 Ni16 112.8 . . ?
C1_25 S1_25 Ni17 111.5 . . ?
C2_25 C1_25 S1_25 123.6 . . ?
C2_25 C1_25 C6_25 117.4 . . ?
C6_25 C1_25 S1_25 119.0 . . ?
C1_25 C2_25 H2_25 118.9 . . ?
C1_25 C2_25 C3_25 122.1 . . ?
C3_25 C2_25 H2_25 118.9 . . ?
C2_25 C3_25 H3_25 120.1 . . ?
C4_25 C3_25 C2_25 119.8 . . ?
C4_25 C3_25 H3_25 120.1 . . ?
C3_25 C4_25 C5_25 119.5 . . ?
C3_25 C4_25 C7_25 120.4 . . ?
C5_25 C4_25 C7_25 120.1 . . ?
C4_25 C5_25 H5_25 120.0 . . ?
C4_25 C5_25 C6_25 120.0 . . ?
C6_25 C5_25 H5_25 120.0 . . ?
C1_25 C6_25 C5_25 121.2 . . ?
C1_25 C6_25 H6_25 119.4 . . ?
C5_25 C6_25 H6_25 119.4 . . ?
C4_25 C7_25 H7A_25 109.5 . . ?
C4_25 C7_25 H7B_25 109.5 . . ?
C4_25 C7_25 H7C_25 109.5 . . ?
H7A_25 C7_25 H7B_25 109.5 . . ?
H7A_25 C7_25 H7C_25 109.5 . . ?
H7B_25 C7_25 H7C_25 109.5 . . ?
Ni15 S1_26 Ni16 81.9 . . ?
C1_26 S1_26 Ni15 111.8 . . ?
C1_26 S1_26 Ni16 104.4 . . ?
C2_26 C1_26 S1_26 119.5 . . ?
C6_26 C1_26 S1_26 122.1 . . ?
C6_26 C1_26 C2_26 118.4 . . ?
C1_26 C2_26 H2_26 119.8 . . ?
C3_26 C2_26 C1_26 120.4 . . ?
C3_26 C2_26 H2_26 119.8 . . ?
C2_26 C3_26 H3_26 119.6 . . ?
C4_26 C3_26 C2_26 120.8 . . ?
C4_26 C3_26 H3_26 119.6 . . ?
C3_26 C4_26 C7_26 120.0 . . ?
C5_26 C4_26 C3_26 119.8 . . ?
C5_26 C4_26 C7_26 120.2 . . ?
C4_26 C5_26 H5_26 120.4 . . ?
C4_26 C5_26 C6_26 119.1 . . ?
C6_26 C5_26 H5_26 120.4 . . ?
C1_26 C6_26 C5_26 121.5 . . ?
C1_26 C6_26 H6_26 119.3 . . ?
C5_26 C6_26 H6_26 119.3 . . ?
C4_26 C7_26 H7A_26 109.5 . . ?
C4_26 C7_26 H7B_26 109.5 . . ?
C4_26 C7_26 H7C_26 109.5 . . ?
H7A_26 C7_26 H7B_26 109.5 . . ?
H7A_26 C7_26 H7C_26 109.5 . . ?
H7B_26 C7_26 H7C_26 109.5 . . ?
Ni11 S1_27 Ni17 94.0 . . ?
C1_27 S1_27 Ni17 109.4 . . ?
C1_27 S1_27 Ni11 109.4 . . ?
C2_27 C1_27 S1_27 120.9 . . ?
C6_27 C1_27 S1_27 121.3 . . ?
C6_27 C1_27 C2_27 117.8 . . ?
C1_27 C2_27 H2_27 119.6 . . ?
C1_27 C2_27 C3_27 120.8 . . ?
C3_27 C2_27 H2_27 119.6 . . ?
C2_27 C3_27 H3_27 119.6 . . ?
C4_27 C3_27 C2_27 120.7 . . ?
C4_27 C3_27 H3_27 119.6 . . ?
C3_27 C4_27 C5_27 119.6 . . ?
C3_27 C4_27 C7_27 120.2 . . ?
C5_27 C4_27 C7_27 120.2 . . ?
C4_27 C5_27 H5_27 120.5 . . ?
C4_27 C5_27 C6_27 119.1 . . ?
C6_27 C5_27 H5_27 120.5 . . ?
C1_27 C6_27 C5_27 122.1 . . ?
C1_27 C6_27 H6_27 119.0 . . ?
C5_27 C6_27 H6_27 119.0 . . ?
C4_27 C7_27 H7A_27 109.5 . . ?
C4_27 C7_27 H7B_27 109.5 . . ?
C4_27 C7_27 H7C_27 109.5 . . ?
H7A_27 C7_27 H7B_27 109.5 . . ?
H7A_27 C7_27 H7C_27 109.5 . . ?
H7B_27 C7_27 H7C_27 109.5 . . ?
Ni17 S1_28 Ni11 93.1 . . ?
C1_28 S1_28 Ni17 112.7 . . ?
C1_28 S1_28 Ni11 110.7 . . ?
C2_28 C1_28 S1_28 120.1 . . ?
C6_28 C1_28 S1_28 122.1 . . ?
C6_28 C1_28 C2_28 117.8 . . ?
C1_28 C2_28 H2_28 119.2 . . ?
C3_28 C2_28 C1_28 121.6 . . ?
C3_28 C2_28 H2_28 119.2 . . ?
C2_28 C3_28 H3_28 120.0 . . ?
C4_28 C3_28 C2_28 120.1 . . ?
C4_28 C3_28 H3_28 120.0 . . ?
C3_28 C4_28 C7_28 119.9 . . ?
C5_28 C4_28 C3_28 119.7 . . ?
C5_28 C4_28 C7_28 120.4 . . ?
C4_28 C5_28 H5_28 120.1 . . ?
C4_28 C5_28 C6_28 119.8 . . ?
C6_28 C5_28 H5_28 120.1 . . ?
C1_28 C6_28 C5_28 121.0 . . ?
C1_28 C6_28 H6_28 119.5 . . ?
C5_28 C6_28 H6_28 119.5 . . ?
C4_28 C7_28 H7A_28 109.5 . . ?
C4_28 C7_28 H7B_28 109.5 . . ?
C4_28 C7_28 H7C_28 109.5 . . ?
H7A_28 C7_28 H7B_28 109.5 . . ?
H7A_28 C7_28 H7C_28 109.5 . . ?
H7B_28 C7_28 H7C_28 109.5 . . ?
Ni16 S1_29 Ni15 81.2 . . ?
C1_29 S1_29 Ni15 110.9 . . ?
C1_29 S1_29 Ni16 111.8 . . ?
C2_29 C1_29 S1_29 120.0 . . ?
C6_29 C1_29 S1_29 121.2 . . ?
C6_29 C1_29 C2_29 118.8 . . ?
C1_29 C2_29 H2_29 120.0 . . ?
C3_29 C2_29 C1_29 120.0 . . ?
C3_29 C2_29 H2_29 120.0 . . ?
C2_29 C3_29 H3_29 119.8 . . ?
C4_29 C3_29 C2_29 120.4 . . ?
C4_29 C3_29 H3_29 119.8 . . ?
C3_29 C4_29 C7_29 119.6 . . ?
C5_29 C4_29 C3_29 120.5 . . ?
C5_29 C4_29 C7_29 119.9 . . ?
C4_29 C5_29 H5_29 120.7 . . ?
C4_29 C5_29 C6_29 118.7 . . ?
C6_29 C5_29 H5_29 120.7 . . ?
C1_29 C6_29 C5_29 121.7 . . ?
C1_29 C6_29 H6_29 119.1 . . ?
C5_29 C6_29 H6_29 119.1 . . ?
C4_29 C7_29 H7A_29 109.5 . . ?
C4_29 C7_29 H7B_29 109.5 . . ?
C4_29 C7_29 H7C_29 109.5 . . ?
H7A_29 C7_29 H7B_29 109.5 . . ?
H7A_29 C7_29 H7C_29 109.5 . . ?
H7B_29 C7_29 H7C_29 109.5 . . ?
Ni15 S1_30 Ni22 96.8 . . ?
C1_30 S1_30 Ni22 110.2 . . ?
C1_30 S1_30 Ni15 111.8 . . ?
C2_30 C1_30 S1_30 119.7 . . ?
C6_30 C1_30 S1_30 122.8 . . ?
C6_30 C1_30 C2_30 117.5 . . ?
C1_30 C2_30 H2_30 118.7 . . ?
C1_30 C2_30 C3_30 122.5 . . ?
C3_30 C2_30 H2_30 118.7 . . ?
C2_30 C3_30 H3_30 120.4 . . ?
C4_30 C3_30 C2_30 119.1 . . ?
C4_30 C3_30 H3_30 120.4 . . ?
C3_30 C4_30 C7_30 119.8 . . ?
C5_30 C4_30 C3_30 119.8 . . ?
C5_30 C4_30 C7_30 120.4 . . ?
C4_30 C5_30 H5_30 120.0 . . ?
C4_30 C5_30 C6_30 120.1 . . ?
C6_30 C5_30 H5_30 120.0 . . ?
C1_30 C6_30 C5_30 121.0 . . ?
C1_30 C6_30 H6_30 119.5 . . ?
C5_30 C6_30 H6_30 119.5 . . ?
C4_30 C7_30 H7A_30 109.5 . . ?
C4_30 C7_30 H7B_30 109.5 . . ?
C4_30 C7_30 H7C_30 109.5 . . ?
H7A_30 C7_30 H7B_30 109.5 . . ?
H7A_30 C7_30 H7C_30 109.5 . . ?
H7B_30 C7_30 H7C_30 109.5 . . ?
Ni15 S1_31 Ni22 96.3 . . ?
C1_31 S1_31 Ni22 106.3 . . ?
C1_31 S1_31 Ni15 106.1 . . ?
C2_31 C1_31 S1_31 120.7 . . ?
C6_31 C1_31 S1_31 120.7 . . ?
C6_31 C1_31 C2_31 118.6 . . ?
C1_31 C2_31 H2_31 119.6 . . ?
C1_31 C2_31 C3_31 120.7 . . ?
C3_31 C2_31 H2_31 119.6 . . ?
C2_31 C3_31 H3_31 119.9 . . ?
C4_31 C3_31 C2_31 120.3 . . ?
C4_31 C3_31 H3_31 119.9 . . ?
C3_31 C4_31 C7_31 120.0 . . ?
C5_31 C4_31 C3_31 119.7 . . ?
C5_31 C4_31 C7_31 120.3 . . ?
C4_31 C5_31 H5_31 120.0 . . ?
C4_31 C5_31 C6_31 119.9 . . ?
C6_31 C5_31 H5_31 120.0 . . ?
C1_31 C6_31 C5_31 120.7 . . ?
C1_31 C6_31 H6_31 119.6 . . ?
C5_31 C6_31 H6_31 119.6 . . ?
C4_31 C7_31 H7A_31 109.5 . . ?
C4_31 C7_31 H7B_31 109.5 . . ?
C4_31 C7_31 H7C_31 109.5 . . ?
H7A_31 C7_31 H7B_31 109.5 . . ?
H7A_31 C7_31 H7C_31 109.5 . . ?
H7B_31 C7_31 H7C_31 109.5 . . ?
Ni2 S1_32 Ni11 100.2 . . ?
C1_32 S1_32 Ni2 114.0 . . ?
C1_32 S1_32 Ni11 89.8 . . ?
C2_32 C1_32 S1_32 123.8 . . ?
C6_32 C1_32 S1_32 119.9 . . ?
C6_32 C1_32 C2_32 116.2 . . ?
C1_32 C2_32 H2_32 119.3 . . ?
C1_32 C2_32 C3_32 121.5 . . ?
C3_32 C2_32 H2_32 119.3 . . ?
C2_32 C3_32 H3_32 119.6 . . ?
C4_32 C3_32 C2_32 120.7 . . ?
C4_32 C3_32 H3_32 119.6 . . ?
C3_32 C4_32 C7_32 120.4 . . ?
C5_32 C4_32 C3_32 119.4 . . ?
C5_32 C4_32 C7_32 120.2 . . ?
C4_32 C5_32 H5_32 120.8 . . ?
C4_32 C5_32 C6_32 118.4 . . ?
C6_32 C5_32 H5_32 120.8 . . ?
C1_32 C6_32 C5_32 123.8 . . ?
C1_32 C6_32 H6_32 118.1 . . ?
C5_32 C6_32 H6_32 118.1 . . ?
C4_32 C7_32 H7A_32 109.5 . . ?
C4_32 C7_32 H7B_32 109.5 . . ?
C4_32 C7_32 H7C_32 109.5 . . ?
H7A_32 C7_32 H7B_32 109.5 . . ?
H7A_32 C7_32 H7C_32 109.5 . . ?
H7B_32 C7_32 H7C_32 109.5 . . ?
Ni11 S1_33 Ni2 92.7 . . ?
C1_33 S1_33 Ni2 100.4 . . ?
C1_33 S1_33 Ni11 113.2 . . ?
C2_33 C1_33 S1_33 121.4 . . ?
C2_33 C1_33 C6_33 118.7 . . ?
C6_33 C1_33 S1_33 119.9 . . ?
C1_33 C2_33 H2_33 119.7 . . ?
C1_33 C2_33 C3_33 120.5 . . ?
C3_33 C2_33 H2_33 119.7 . . ?
C2_33 C3_33 H3_33 119.8 . . ?
C4_33 C3_33 C2_33 120.4 . . ?
C4_33 C3_33 H3_33 119.8 . . ?
C3_33 C4_33 C5_33 119.9 . . ?
C3_33 C4_33 C7_33 120.3 . . ?
C5_33 C4_33 C7_33 119.8 . . ?
C4_33 C5_33 H5_33 120.4 . . ?
C4_33 C5_33 C6_33 119.3 . . ?
C6_33 C5_33 H5_33 120.4 . . ?
C1_33 C6_33 C5_33 121.2 . . ?
C1_33 C6_33 H6_33 119.4 . . ?
C5_33 C6_33 H6_33 119.4 . . ?
C4_33 C7_33 H7A_33 109.5 . . ?
C4_33 C7_33 H7B_33 109.5 . . ?
C4_33 C7_33 H7C_33 109.5 . . ?
H7A_33 C7_33 H7B_33 109.5 . . ?
H7A_33 C7_33 H7C_33 109.5 . . ?
H7B_33 C7_33 H7C_33 109.5 . . ?
Ni22 S1_34 Ni9 83.4 . . ?
C1_34 S1_34 Ni22 115.6 . . ?
C1_34 S1_34 Ni9 113.7 . . ?
C2_34 C1_34 S1_34 121.8 . . ?
C6_34 C1_34 S1_34 120.5 . . ?
C6_34 C1_34 C2_34 117.7 . . ?
C1_34 C2_34 H2_34 119.5 . . ?
C1_34 C2_34 C3_34 121.0 . . ?
C3_34 C2_34 H2_34 119.5 . . ?
C2_34 C3_34 H3_34 119.8 . . ?
C4_34 C3_34 C2_34 120.5 . . ?
C4_34 C3_34 H3_34 119.8 . . ?
C3_34 C4_34 C7_34 120.2 . . ?
C5_34 C4_34 C3_34 119.7 . . ?
C5_34 C4_34 C7_34 120.1 . . ?
C4_34 C5_34 H5_34 120.4 . . ?
C4_34 C5_34 C6_34 119.2 . . ?
C6_34 C5_34 H5_34 120.4 . . ?
C1_34 C6_34 C5_34 121.9 . . ?
C1_34 C6_34 H6_34 119.1 . . ?
C5_34 C6_34 H6_34 119.1 . . ?
C4_34 C7_34 H7A_34 109.5 . . ?
C4_34 C7_34 H7B_34 109.5 . . ?
C4_34 C7_34 H7C_34 109.5 . . ?
H7A_34 C7_34 H7B_34 109.5 . . ?
H7A_34 C7_34 H7C_34 109.5 . . ?
H7B_34 C7_34 H7C_34 109.5 . . ?
Ni9 S1_35 Ni22 82.1 . . ?
C1_35 S1_35 Ni22 115.2 . . ?
C1_35 S1_35 Ni9 119.1 . . ?
C2_35 C1_35 S1_35 121.8 . . ?
C2_35 C1_35 C6_35 118.2 . . ?
C6_35 C1_35 S1_35 120.0 . . ?
C1_35 C2_35 H2_35 119.4 . . ?
C1_35 C2_35 C3_35 121.2 . . ?
C3_35 C2_35 H2_35 119.4 . . ?
C2_35 C3_35 H3_35 120.0 . . ?
C4_35 C3_35 C2_35 120.0 . . ?
C4_35 C3_35 H3_35 120.0 . . ?
C3_35 C4_35 C7_35 119.9 . . ?
C5_35 C4_35 C3_35 120.0 . . ?
C5_35 C4_35 C7_35 120.1 . . ?
C4_35 C5_35 H5_35 120.3 . . ?
C4_35 C5_35 C6_35 119.3 . . ?
C6_35 C5_35 H5_35 120.3 . . ?
C1_35 C6_35 C5_35 121.4 . . ?
C1_35 C6_35 H6_35 119.3 . . ?
C5_35 C6_35 H6_35 119.3 . . ?
C4_35 C7_35 H7A_35 109.5 . . ?
C4_35 C7_35 H7B_35 109.5 . . ?
C4_35 C7_35 H7C_35 109.5 . . ?
H7A_35 C7_35 H7B_35 109.5 . . ?
H7A_35 C7_35 H7C_35 109.5 . . ?
H7B_35 C7_35 H7C_35 109.5 . . ?
Ni10 S1_36 Ni9 96.2 . . ?
C1_36 S1_36 Ni9 107.2 . . ?
C1_36 S1_36 Ni10 108.7 . . ?
C2_36 C1_36 S1_36 121.8 . . ?
C6_36 C1_36 S1_36 120.7 . . ?
C6_36 C1_36 C2_36 117.5 . . ?
C1_36 C2_36 H2_36 119.7 . . ?
C1_36 C2_36 C3_36 120.6 . . ?
C3_36 C2_36 H2_36 119.7 . . ?
C2_36 C3_36 H3_36 119.4 . . ?
C4_36 C3_36 C2_36 121.2 . . ?
C4_36 C3_36 H3_36 119.4 . . ?
C3_36 C4_36 C5_36 119.4 . . ?
C3_36 C4_36 C7_36 120.5 . . ?
C5_36 C4_36 C7_36 120.1 . . ?
C4_36 C5_36 H5_36 120.5 . . ?
C4_36 C5_36 C6_36 119.0 . . ?
C6_36 C5_36 H5_36 120.5 . . ?
C1_36 C6_36 C5_36 122.3 . . ?
C1_36 C6_36 H6_36 118.8 . . ?
C5_36 C6_36 H6_36 118.8 . . ?
C4_36 C7_36 H7A_36 109.5 . . ?
C4_36 C7_36 H7B_36 109.5 . . ?
C4_36 C7_36 H7C_36 109.5 . . ?
H7A_36 C7_36 H7B_36 109.5 . . ?
H7A_36 C7_36 H7C_36 109.5 . . ?
H7B_36 C7_36 H7C_36 109.5 . . ?
Ni9 S1_37 Ni10 96.6 . . ?
C1_37 S1_37 Ni9 101.9 . . ?
C1_37 S1_37 Ni10 106.8 . . ?
C2_37 C1_37 S1_37 121.4 . . ?
C2_37 C1_37 C6_37 118.0 . . ?
C6_37 C1_37 S1_37 120.6 . . ?
C1_37 C2_37 H2_37 119.4 . . ?
C1_37 C2_37 C3_37 121.2 . . ?
C3_37 C2_37 H2_37 119.4 . . ?
C2_37 C3_37 H3_37 119.9 . . ?
C4_37 C3_37 C2_37 120.3 . . ?
C4_37 C3_37 H3_37 119.9 . . ?
C3_37 C4_37 C7_37 120.1 . . ?
C5_37 C4_37 C3_37 119.7 . . ?
C5_37 C4_37 C7_37 120.2 . . ?
C4_37 C5_37 H5_37 120.3 . . ?
C4_37 C5_37 C6_37 119.4 . . ?
C6_37 C5_37 H5_37 120.3 . . ?
C1_37 C6_37 C5_37 121.4 . . ?
C1_37 C6_37 H6_37 119.3 . . ?
C5_37 C6_37 H6_37 119.3 . . ?
C4_37 C7_37 H7A_37 109.5 . . ?
C4_37 C7_37 H7B_37 109.5 . . ?
C4_37 C7_37 H7C_37 109.5 . . ?
H7A_37 C7_37 H7B_37 109.5 . . ?
H7A_37 C7_37 H7C_37 109.5 . . ?
H7B_37 C7_37 H7C_37 109.5 . . ?
Ni10 S1_38 Ni7 77.5 . . ?
C1_38 S1_38 Ni7 100.9 . . ?
C1_38 S1_38 Ni10 107.7 . . ?
C2_38 C1_38 S1_38 121.5 . . ?
C2_38 C1_38 C6_38 118.2 . . ?
C6_38 C1_38 S1_38 120.4 . . ?
C1_38 C2_38 H2_38 119.7 . . ?
C1_38 C2_38 C3_38 120.7 . . ?
C3_38 C2_38 H2_38 119.7 . . ?
C2_38 C3_38 H3_38 119.7 . . ?
C4_38 C3_38 C2_38 120.6 . . ?
C4_38 C3_38 H3_38 119.7 . . ?
C3_38 C4_38 C5_38 120.0 . . ?
C3_38 C4_38 C7_38 120.0 . . ?
C5_38 C4_38 C7_38 120.0 . . ?
C4_38 C5_38 H5_38 120.6 . . ?
C4_38 C5_38 C6_38 118.8 . . ?
C6_38 C5_38 H5_38 120.6 . . ?
C1_38 C6_38 C5_38 121.8 . . ?
C1_38 C6_38 H6_38 119.1 . . ?
C5_38 C6_38 H6_38 119.1 . . ?
C4_38 C7_38 H7A_38 109.5 . . ?
C4_38 C7_38 H7B_38 109.5 . . ?
C4_38 C7_38 H7C_38 109.5 . . ?
H7A_38 C7_38 H7B_38 109.5 . . ?
H7A_38 C7_38 H7C_38 109.5 . . ?
H7B_38 C7_38 H7C_38 109.5 . . ?
Ni13 S1_39 Ni14 78.1 . . ?
C1_39 S1_39 Ni13 113.1 . . ?
C1_39 S1_39 Ni14 115.7 . . ?
C2_39 C1_39 S1_39 120.3 . . ?
C6_39 C1_39 S1_39 121.3 . . ?
C6_39 C1_39 C2_39 118.4 . . ?
C1_39 C2_39 H2_39 119.8 . . ?
C3_39 C2_39 C1_39 120.3 . . ?
C3_39 C2_39 H2_39 119.8 . . ?
C2_39 C3_39 H3_39 119.8 . . ?
C4_39 C3_39 C2_39 120.5 . . ?
C4_39 C3_39 H3_39 119.8 . . ?
C3_39 C4_39 C5_39 120.2 . . ?
C3_39 C4_39 C7_39 119.9 . . ?
C5_39 C4_39 C7_39 119.9 . . ?
C4_39 C5_39 H5_39 120.6 . . ?
C4_39 C5_39 C6_39 118.8 . . ?
C6_39 C5_39 H5_39 120.6 . . ?
C1_39 C6_39 C5_39 121.7 . . ?
C1_39 C6_39 H6_39 119.1 . . ?
C5_39 C6_39 H6_39 119.1 . . ?
C4_39 C7_39 H7A_39 109.5 . . ?
C4_39 C7_39 H7B_39 109.5 . . ?
C4_39 C7_39 H7C_39 109.5 . . ?
H7A_39 C7_39 H7B_39 109.5 . . ?
H7A_39 C7_39 H7C_39 109.5 . . ?
H7B_39 C7_39 H7C_39 109.5 . . ?
Ni4 S1_40 Ni7 89.8 . . ?
C1_40 S1_40 Ni4 112.1 . . ?
C1_40 S1_40 Ni7 114.6 . . ?
C2_40 C1_40 S1_40 120.4 . . ?
C6_40 C1_40 S1_40 120.9 . . ?
C6_40 C1_40 C2_40 118.7 . . ?
C1_40 C2_40 H2_40 119.9 . . ?
C1_40 C2_40 C3_40 120.2 . . ?
C3_40 C2_40 H2_40 119.9 . . ?
C2_40 C3_40 H3_40 119.7 . . ?
C4_40 C3_40 C2_40 120.5 . . ?
C4_40 C3_40 H3_40 119.7 . . ?
C3_40 C4_40 C5_40 120.3 . . ?
C3_40 C4_40 C7_40 119.9 . . ?
C5_40 C4_40 C7_40 119.8 . . ?
C4_40 C5_40 H5_40 120.7 . . ?
C4_40 C5_40 C6_40 118.5 . . ?
C6_40 C5_40 H5_40 120.7 . . ?
C1_40 C6_40 C5_40 121.7 . . ?
C1_40 C6_40 H6_40 119.2 . . ?
C5_40 C6_40 H6_40 119.2 . . ?
C4_40 C7_40 H7A_40 109.5 . . ?
C4_40 C7_40 H7B_40 109.5 . . ?
C4_40 C7_40 H7C_40 109.5 . . ?
H7A_40 C7_40 H7B_40 109.5 . . ?
H7A_40 C7_40 H7C_40 109.5 . . ?
H7B_40 C7_40 H7C_40 109.5 . . ?
Ni3 S1_41 Ni4 99.4 . . ?
C1_41 S1_41 Ni3 101.0 . . ?
C1_41 S1_41 Ni4 91.4 . . ?
C2_41 C1_41 S1_41 119.8 . . ?
C2_41 C1_41 C6_41 118.8 . . ?
C6_41 C1_41 S1_41 121.4 . . ?
C1_41 C2_41 H2_41 119.5 . . ?
C3_41 C2_41 C1_41 121.1 . . ?
C3_41 C2_41 H2_41 119.5 . . ?
C2_41 C3_41 H3_41 120.1 . . ?
C2_41 C3_41 C4_41 119.9 . . ?
C4_41 C3_41 H3_41 120.1 . . ?
C3_41 C4_41 C7_41 119.8 . . ?
C5_41 C4_41 C3_41 120.3 . . ?
C5_41 C4_41 C7_41 119.9 . . ?
C4_41 C5_41 H5_41 120.3 . . ?
C4_41 C5_41 C6_41 119.3 . . ?
C6_41 C5_41 H5_41 120.3 . . ?
C1_41 C6_41 C5_41 120.7 . . ?
C1_41 C6_41 H6_41 119.7 . . ?
C5_41 C6_41 H6_41 119.7 . . ?
C4_41 C7_41 H7A_41 109.5 . . ?
C4_41 C7_41 H7B_41 109.5 . . ?
C4_41 C7_41 H7C_41 109.5 . . ?
H7A_41 C7_41 H7B_41 109.5 . . ?
H7A_41 C7_41 H7C_41 109.5 . . ?
H7B_41 C7_41 H7C_41 109.5 . . ?
Ni4 S1_42 Ni7 77.3 . . ?
C1_42 S1_42 Ni4 97.4 . . ?
C1_42 S1_42 Ni7 94.7 . . ?
C2_42 C1_42 S1_42 122.1 . . ?
C2_42 C1_42 C6_42 118.6 . . ?
C6_42 C1_42 S1_42 119.4 . . ?
C1_42 C2_42 H2_42 119.7 . . ?
C1_42 C2_42 C3_42 120.6 . . ?
C3_42 C2_42 H2_42 119.7 . . ?
C2_42 C3_42 H3_42 119.9 . . ?
C4_42 C3_42 C2_42 120.2 . . ?
C4_42 C3_42 H3_42 119.9 . . ?
C3_42 C4_42 C7_42 120.1 . . ?
C5_42 C4_42 C3_42 120.1 . . ?
C5_42 C4_42 C7_42 119.8 . . ?
C4_42 C5_42 H5_42 120.4 . . ?
C4_42 C5_42 C6_42 119.1 . . ?
C6_42 C5_42 H5_42 120.4 . . ?
C1_42 C6_42 C5_42 121.3 . . ?
C1_42 C6_42 H6_42 119.3 . . ?
C5_42 C6_42 H6_42 119.3 . . ?
C4_42 C7_42 H7A_42 109.5 . . ?
C4_42 C7_42 H7B_42 109.5 . . ?
C4_42 C7_42 H7C_42 109.5 . . ?
H7A_42 C7_42 H7B_42 109.5 . . ?
H7A_42 C7_42 H7C_42 109.5 . . ?
H7B_42 C7_42 H7C_42 109.5 . . ?
Ni4 S1_44 Ni3 96.4 . . ?
C1_44 S1_44 Ni3 104.2 . . ?
C1_44 S1_44 Ni4 123.5 . . ?
C2_44 C1_44 S1_44 120.9 . . ?
C2_44 C1_44 C6_44 117.3 . . ?
C6_44 C1_44 S1_44 121.8 . . ?
C1_44 C2_44 H2_44 118.9 . . ?
C3_44 C2_44 C1_44 122.1 . . ?
C3_44 C2_44 H2_44 118.9 . . ?
C2_44 C3_44 H3_44 120.1 . . ?
C4_44 C3_44 C2_44 119.8 . . ?
C4_44 C3_44 H3_44 120.1 . . ?
C3_44 C4_44 C7_44 119.7 . . ?
C5_44 C4_44 C3_44 119.8 . . ?
C5_44 C4_44 C7_44 120.5 . . ?
C4_44 C5_44 H5_44 120.2 . . ?
C4_44 C5_44 C6_44 119.6 . . ?
C6_44 C5_44 H5_44 120.2 . . ?
C1_44 C6_44 C5_44 121.4 . . ?
C1_44 C6_44 H6_44 119.3 . . ?
C5_44 C6_44 H6_44 119.3 . . ?
C4_44 C7_44 H7A_44 109.5 . . ?
C4_44 C7_44 H7B_44 109.5 . . ?
C4_44 C7_44 H7C_44 109.5 . . ?
H7A_44 C7_44 H7B_44 109.5 . . ?
H7A_44 C7_44 H7C_44 109.5 . . ?
H7B_44 C7_44 H7C_44 109.5 . . ?
Ni7 S1_45 Ni10 84.8 . . ?
C1_45 S1_45 Ni7 105.6 . . ?
C1_45 S1_45 Ni10 112.9 . . ?
C2_45 C1_45 S1_45 120.8 . . ?
C2_45 C1_45 C6_45 118.0 . . ?
C6_45 C1_45 S1_45 121.2 . . ?
C1_45 C2_45 H2_45 119.6 . . ?
C1_45 C2_45 C3_45 120.7 . . ?
C3_45 C2_45 H2_45 119.6 . . ?
C2_45 C3_45 H3_45 119.8 . . ?
C4_45 C3_45 C2_45 120.4 . . ?
C4_45 C3_45 H3_45 119.8 . . ?
C3_45 C4_45 C5_45 120.0 . . ?
C3_45 C4_45 C7_45 120.1 . . ?
C5_45 C4_45 C7_45 119.8 . . ?
C4_45 C5_45 H5_45 120.5 . . ?
C4_45 C5_45 C6_45 119.1 . . ?
C6_45 C5_45 H5_45 120.5 . . ?
C1_45 C6_45 C5_45 121.8 . . ?
C1_45 C6_45 H6_45 119.1 . . ?
C5_45 C6_45 H6_45 119.1 . . ?
C4_45 C7_45 H7A_45 109.5 . . ?
C4_45 C7_45 H7B_45 109.5 . . ?
C4_45 C7_45 H7C_45 109.5 . . ?
H7A_45 C7_45 H7B_45 109.5 . . ?
H7A_45 C7_45 H7C_45 109.5 . . ?
H7B_45 C7_45 H7C_45 109.5 . . ?
Ni3 S1_46 Ni2 74.6 . . ?
C1_46 S1_46 Ni2 128.7 . . ?
C1_46 S1_46 Ni3 105.4 . . ?
C2_46 C1_46 S1_46 120.5 . . ?
C6_46 C1_46 S1_46 121.3 . . ?
C6_46 C1_46 C2_46 118.1 . . ?
C1_46 C2_46 H2_46 119.5 . . ?
C3_46 C2_46 C1_46 121.0 . . ?
C3_46 C2_46 H2_46 119.5 . . ?
C2_46 C3_46 H3_46 119.9 . . ?
C4_46 C3_46 C2_46 120.3 . . ?
C4_46 C3_46 H3_46 119.9 . . ?
C3_46 C4_46 C5_46 119.9 . . ?
C3_46 C4_46 C7_46 120.0 . . ?
C5_46 C4_46 C7_46 120.2 . . ?
C4_46 C5_46 H5_46 120.3 . . ?
C4_46 C5_46 C6_46 119.4 . . ?
C6_46 C5_46 H5_46 120.3 . . ?
C1_46 C6_46 C5_46 121.4 . . ?
C1_46 C6_46 H6_46 119.3 . . ?
C5_46 C6_46 H6_46 119.3 . . ?
C4_46 C7_46 H7A_46 109.5 . . ?
C4_46 C7_46 H7B_46 109.5 . . ?
C4_46 C7_46 H7C_46 109.5 . . ?
H7A_46 C7_46 H7B_46 109.5 . . ?
H7A_46 C7_46 H7C_46 109.5 . . ?
H7B_46 C7_46 H7C_46 109.5 . . ?
Ni6 S1_47 Ni5 90.7 . . ?
C1_47 S1_47 Ni5 109.1 . . ?
C1_47 S1_47 Ni6 105.5 . . ?
C2_47 C1_47 S1_47 122.7 . . ?
C6_47 C1_47 S1_47 120.1 . . ?
C6_47 C1_47 C2_47 117.2 . . ?
C1_47 C2_47 H2_47 119.3 . . ?
C1_47 C2_47 C3_47 121.3 . . ?
C3_47 C2_47 H2_47 119.3 . . ?
C2_47 C3_47 H3_47 119.7 . . ?
C4_47 C3_47 C2_47 120.7 . . ?
C4_47 C3_47 H3_47 119.7 . . ?
C3_47 C4_47 C7_47 120.3 . . ?
C5_47 C4_47 C3_47 119.5 . . ?
C5_47 C4_47 C7_47 120.2 . . ?
C4_47 C5_47 H5_47 120.4 . . ?
C4_47 C5_47 C6_47 119.2 . . ?
C6_47 C5_47 H5_47 120.4 . . ?
C1_47 C6_47 C5_47 122.1 . . ?
C1_47 C6_47 H6_47 119.0 . . ?
C5_47 C6_47 H6_47 119.0 . . ?
C4_47 C7_47 H7A_47 109.5 . . ?
C4_47 C7_47 H7B_47 109.5 . . ?
C4_47 C7_47 H7C_47 109.5 . . ?
H7A_47 C7_47 H7B_47 109.5 . . ?
H7A_47 C7_47 H7C_47 109.5 . . ?
H7B_47 C7_47 H7C_47 109.5 . . ?
Ni2 S1_43 Ni3 71.5 . . ?
C1_43 S1_43 Ni2 110.7 . . ?
C1_43 S1_43 Ni3 121.0 . . ?
C2_43 C1_43 S1_43 120.1 . . ?
C2_43 C1_43 C6_43 118.4 . . ?
C6_43 C1_43 S1_43 121.5 . . ?
C1_43 C2_43 H2_43 119.5 . . ?
C3_43 C2_43 C1_43 120.9 . . ?
C3_43 C2_43 H2_43 119.5 . . ?
C2_43 C3_43 H3_43 119.8 . . ?
C4_43 C3_43 C2_43 120.3 . . ?
C4_43 C3_43 H3_43 119.8 . . ?
C3_43 C4_43 C5_43 119.9 . . ?
C3_43 C4_43 C7_43 119.9 . . ?
C5_43 C4_43 C7_43 120.2 . . ?
C4_43 C5_43 H5_43 120.2 . . ?
C4_43 C5_43 C6_43 119.6 . . ?
C6_43 C5_43 H5_43 120.2 . . ?
C1_43 C6_43 C5_43 120.9 . . ?
C1_43 C6_43 H6_43 119.5 . . ?
C5_43 C6_43 H6_43 119.5 . . ?
C4_43 C7_43 H7A_43 109.5 . . ?
C4_43 C7_43 H7B_43 109.5 . . ?
C4_43 C7_43 H7C_43 109.5 . . ?
H7A_43 C7_43 H7B_43 109.5 . . ?
H7A_43 C7_43 H7C_43 109.5 . . ?
H7B_43 C7_43 H7C_43 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni22 S1_30 C1_30 C2_30 -138.1 . . . . ?
Ni22 S1_30 C1_30 C6_30 41.9 . . . . ?
Ni22 S1_31 C1_31 C2_31 -23.3 . . . . ?
Ni22 S1_31 C1_31 C6_31 156.8 . . . . ?
Ni22 S1_34 C1_34 C2_34 -48.6 . . . . ?
Ni22 S1_34 C1_34 C6_34 131.4 . . . . ?
Ni22 S1_35 C1_35 C2_35 51.2 . . . . ?
Ni22 S1_35 C1_35 C6_35 -128.9 . . . . ?
Ni15 S1_26 C1_26 C2_26 54.7 . . . . ?
Ni15 S1_26 C1_26 C6_26 -125.2 . . . . ?
Ni15 S1_29 C1_29 C2_29 133.6 . . . . ?
Ni15 S1_29 C1_29 C6_29 -46.8 . . . . ?
Ni15 S1_30 C1_30 C2_30 115.4 . . . . ?
Ni15 S1_30 C1_30 C6_30 -64.5 . . . . ?
Ni15 S1_31 C1_31 C2_31 78.4 . . . . ?
Ni15 S1_31 C1_31 C6_31 -101.5 . . . . ?
Ni16 S1_24 C1_24 C2_24 128.2 . . . . ?
Ni16 S1_24 C1_24 C6_24 -51.8 . . . . ?
Ni16 S1_25 C1_25 C2_25 31.0 . . . . ?
Ni16 S1_25 C1_25 C6_25 -149.1 . . . . ?
Ni16 S1_26 C1_26 C2_26 141.6 . . . . ?
Ni16 S1_26 C1_26 C6_26 -38.3 . . . . ?
Ni16 S1_29 C1_29 C2_29 -137.7 . . . . ?
Ni16 S1_29 C1_29 C6_29 41.9 . . . . ?
Ni17 S1_24 C1_24 C2_24 42.8 . . . . ?
Ni17 S1_24 C1_24 C6_24 -137.1 . . . . ?
Ni17 S1_25 C1_25 C2_25 -57.2 . . . . ?
Ni17 S1_25 C1_25 C6_25 122.7 . . . . ?
Ni17 S1_27 C1_27 C2_27 63.9 . . . . ?
Ni17 S1_27 C1_27 C6_27 -116.1 . . . . ?
Ni17 S1_28 C1_28 C2_28 150.2 . . . . ?
Ni17 S1_28 C1_28 C6_28 -29.8 . . . . ?
Ni2 S1_32 C1_32 C2_32 124.9 . . . . ?
Ni2 S1_32 C1_32 C6_32 -55.0 . . . . ?
Ni2 S1_33 C1_33 C2_33 -128.4 . . . . ?
Ni2 S1_33 C1_33 C6_33 51.7 . . . . ?
Ni2 S1_46 C1_46 C2_46 -148.9 . . . . ?
Ni2 S1_46 C1_46 C6_46 31.2 . . . . ?
Ni2 S1_43 C1_43 C2_43 -102.8 . . . . ?
Ni2 S1_43 C1_43 C6_43 77.2 . . . . ?
Ni3 S1_41 C1_41 C2_41 -125.4 . . . . ?
Ni3 S1_41 C1_41 C6_41 54.6 . . . . ?
Ni3 S1_44 C1_44 C2_44 135.2 . . . . ?
Ni3 S1_44 C1_44 C6_44 -44.7 . . . . ?
Ni3 S1_46 C1_46 C2_46 128.7 . . . . ?
Ni3 S1_46 C1_46 C6_46 -51.2 . . . . ?
Ni3 S1_43 C1_43 C2_43 176.9 . . . . ?
Ni3 S1_43 C1_43 C6_43 -3.1 . . . . ?
Ni4 S1_40 C1_40 C2_40 -57.1 . . . . ?
Ni4 S1_40 C1_40 C6_40 122.8 . . . . ?
Ni4 S1_41 C1_41 C2_41 134.8 . . . . ?
Ni4 S1_41 C1_41 C6_41 -45.2 . . . . ?
Ni4 S1_42 C1_42 C2_42 43.2 . . . . ?
Ni4 S1_42 C1_42 C6_42 -137.0 . . . . ?
Ni4 S1_44 C1_44 C2_44 -117.0 . . . . ?
Ni4 S1_44 C1_44 C6_44 63.0 . . . . ?
Ni18 S1_4 C1_4 C2_4 124.4 . . . . ?
Ni18 S1_4 C1_4 C6_4 -55.4 . . . . ?
Ni18 S1_5 C1_5 C2_5 38.8 . . . . ?
Ni18 S1_5 C1_5 C6_5 -141.2 . . . . ?
Ni18 S1_6 C1_6 C2_6 46.1 . . . . ?
Ni18 S1_6 C1_6 C6_6 -133.5 . . . . ?
Ni18 S1_7 C1_7 C2_7 -47.7 . . . . ?
Ni18 S1_7 C1_7 C6_7 132.4 . . . . ?
Ni19 S1_3 C1_3 C2_3 113.5 . . . . ?
Ni19 S1_3 C1_3 C6_3 -66.5 . . . . ?
Ni19 S1_6 C1_6 C2_6 -45.5 . . . . ?
Ni19 S1_6 C1_6 C6_6 134.9 . . . . ?
Ni19 S1_7 C1_7 C2_7 -133.2 . . . . ?
Ni19 S1_7 C1_7 C6_7 46.8 . . . . ?
Ni19 S1_8 C1_8 C2_8 -100.3 . . . . ?
Ni19 S1_8 C1_8 C6_8 79.7 . . . . ?
Ni20 S1_3 C1_3 C2_3 -143.0 . . . . ?
Ni20 S1_3 C1_3 C6_3 37.0 . . . . ?
Ni20 S1_8 C1_8 C2_8 154.2 . . . . ?
Ni20 S1_8 C1_8 C6_8 -25.8 . . . . ?
Ni20 S1_9 C1_9 C2_9 48.2 . . . . ?
Ni20 S1_9 C1_9 C6_9 -131.9 . . . . ?
Ni20 S1_10 C1_10 C2_10 -57.0 . . . . ?
Ni20 S1_10 C1_10 C6_10 123.0 . . . . ?
Ni21 S1_9 C1_9 C2_9 -45.1 . . . . ?
Ni21 S1_9 C1_9 C6_9 134.7 . . . . ?
Ni21 S1_10 C1_10 C2_10 35.9 . . . . ?
Ni21 S1_10 C1_10 C6_10 -144.0 . . . . ?
Ni21 S1_11 C1_11 C2_11 148.3 . . . . ?
Ni21 S1_11 C1_11 C6_11 -31.6 . . . . ?
Ni21 S1_12 C1_12 C2_12 64.2 . . . . ?
Ni21 S1_12 C1_12 C6_12 -115.3 . . . . ?
Ni12 S1_11 C1_11 C2_11 -109.5 . . . . ?
Ni12 S1_11 C1_11 C6_11 70.6 . . . . ?
Ni12 S1_12 C1_12 C2_12 -35.8 . . . . ?
Ni12 S1_12 C1_12 C6_12 144.6 . . . . ?
Ni12 S1_13 C1_13 C2_13 60.8 . . . . ?
Ni12 S1_13 C1_13 C6_13 -119.3 . . . . ?
Ni12 S1_14 C1_14 C2_14 128.8 . . . . ?
Ni12 S1_14 C1_14 C6_14 -51.4 . . . . ?
Ni13 S1_13 C1_13 C2_13 148.3 . . . . ?
Ni13 S1_13 C1_13 C6_13 -31.8 . . . . ?
Ni13 S1_14 C1_14 C2_14 -145.7 . . . . ?
Ni13 S1_14 C1_14 C6_14 34.2 . . . . ?
Ni13 S1_21 C1_21 C2_21 -53.0 . . . . ?
Ni13 S1_21 C1_21 C6_21 127.1 . . . . ?
Ni13 S1_39 C1_39 C2_39 -144.4 . . . . ?
Ni13 S1_39 C1_39 C6_39 35.7 . . . . ?
Ni1 S1_15 C1_15 C2_15 140.4 . . . . ?
Ni1 S1_15 C1_15 C6_15 -39.7 . . . . ?
Ni1 S1_16 C1_16 C2_16 85.0 . . . . ?
Ni1 S1_16 C1_16 C6_16 -95.0 . . . . ?
Ni1 S1_18 C1_18 C2_18 68.6 . . . . ?
Ni1 S1_18 C1_18 C6_18 -111.3 . . . . ?
Ni1 S1_19 C1_19 C2_19 127.4 . . . . ?
Ni1 S1_19 C1_19 C6_19 -52.5 . . . . ?
Ni7 S1_38 C1_38 C2_38 129.5 . . . . ?
Ni7 S1_38 C1_38 C6_38 -50.5 . . . . ?
Ni7 S1_40 C1_40 C2_40 43.4 . . . . ?
Ni7 S1_40 C1_40 C6_40 -136.8 . . . . ?
Ni7 S1_42 C1_42 C2_42 120.9 . . . . ?
Ni7 S1_42 C1_42 C6_42 -59.2 . . . . ?
Ni7 S1_45 C1_45 C2_45 -134.0 . . . . ?
Ni7 S1_45 C1_45 C6_45 45.9 . . . . ?
Ni8 S1_4 C1_4 C2_4 39.0 . . . . ?
Ni8 S1_4 C1_4 C6_4 -140.9 . . . . ?
Ni8 S1_5 C1_5 C2_5 -55.0 . . . . ?
Ni8 S1_5 C1_5 C6_5 125.0 . . . . ?
Ni8 S1_15 C1_15 C2_15 -121.7 . . . . ?
Ni8 S1_15 C1_15 C6_15 58.2 . . . . ?
Ni8 S1_16 C1_16 C2_16 -17.2 . . . . ?
Ni8 S1_16 C1_16 C6_16 162.8 . . . . ?
Ni9 S1_34 C1_34 C2_34 45.5 . . . . ?
Ni9 S1_34 C1_34 C6_34 -134.5 . . . . ?
Ni9 S1_35 C1_35 C2_35 -43.9 . . . . ?
Ni9 S1_35 C1_35 C6_35 136.0 . . . . ?
Ni9 S1_36 C1_36 C2_36 -30.2 . . . . ?
Ni9 S1_36 C1_36 C6_36 149.7 . . . . ?
Ni9 S1_37 C1_37 C2_37 51.4 . . . . ?
Ni9 S1_37 C1_37 C6_37 -128.7 . . . . ?
Ni10 S1_36 C1_36 C2_36 72.7 . . . . ?
Ni10 S1_36 C1_36 C6_36 -107.4 . . . . ?
Ni10 S1_37 C1_37 C2_37 -49.4 . . . . ?
Ni10 S1_37 C1_37 C6_37 130.5 . . . . ?
Ni10 S1_38 C1_38 C2_38 49.3 . . . . ?
Ni10 S1_38 C1_38 C6_38 -130.7 . . . . ?
Ni10 S1_45 C1_45 C2_45 135.0 . . . . ?
Ni10 S1_45 C1_45 C6_45 -45.0 . . . . ?
Ni11 S1_27 C1_27 C2_27 -37.8 . . . . ?
Ni11 S1_27 C1_27 C6_27 142.2 . . . . ?
Ni11 S1_28 C1_28 C2_28 -107.1 . . . . ?
Ni11 S1_28 C1_28 C6_28 72.9 . . . . ?
Ni11 S1_32 C1_32 C2_32 23.8 . . . . ?
Ni11 S1_32 C1_32 C6_32 -156.1 . . . . ?
Ni11 S1_33 C1_33 C2_33 134.2 . . . . ?
Ni11 S1_33 C1_33 C6_33 -45.8 . . . . ?
Ni14 S1_21 C1_21 C2_21 -138.1 . . . . ?
Ni14 S1_21 C1_21 C6_21 42.0 . . . . ?
Ni14 S1_22 C1_22 C2_22 65.0 . . . . ?
Ni14 S1_22 C1_22 C6_22 -115.0 . . . . ?
Ni14 S1_23 C1_23 C2_23 135.0 . . . . ?
Ni14 S1_23 C1_23 C6_23 -44.8 . . . . ?
Ni14 S1_39 C1_39 C2_39 128.0 . . . . ?
Ni14 S1_39 C1_39 C6_39 -51.8 . . . . ?
Ni5 S1_17 C1_17 C2_17 -135.0 . . . . ?
Ni5 S1_17 C1_17 C6_17 44.8 . . . . ?
Ni5 S1_22 C1_22 C2_22 -42.0 . . . . ?
Ni5 S1_22 C1_22 C6_22 137.9 . . . . ?
Ni5 S1_23 C1_23 C2_23 -110.6 . . . . ?
Ni5 S1_23 C1_23 C6_23 69.5 . . . . ?
Ni5 S1_47 C1_47 C2_47 -51.4 . . . . ?
Ni5 S1_47 C1_47 C6_47 128.7 . . . . ?
Ni6 S1_17 C1_17 C2_17 -45.3 . . . . ?
Ni6 S1_17 C1_17 C6_17 134.6 . . . . ?
Ni6 S1_18 C1_18 C2_18 157.0 . . . . ?
Ni6 S1_18 C1_18 C6_18 -22.9 . . . . ?
Ni6 S1_19 C1_19 C2_19 -133.9 . . . . ?
Ni6 S1_19 C1_19 C6_19 46.2 . . . . ?
Ni6 S1_47 C1_47 C2_47 44.9 . . . . ?
Ni6 S1_47 C1_47 C6_47 -135.0 . . . . ?
S1_3 C1_3 C2_3 C3_3 180.0 . . . . ?
S1_3 C1_3 C6_3 C5_3 -180.0 . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0 . . . . ?
C2_3 C1_3 C6_3 C5_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C7_3 -180.0 . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0 . . . . ?
C6_3 C1_3 C2_3 C3_3 0.0 . . . . ?
C7_3 C4_3 C5_3 C6_3 180.0 . . . . ?
S1_4 C1_4 C2_4 C3_4 -179.9 . . . . ?
S1_4 C1_4 C6_4 C5_4 -179.8 . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.2 . . . . ?
C2_4 C1_4 C6_4 C5_4 0.4 . . . . ?
C2_4 C3_4 C4_4 C5_4 0.2 . . . . ?
C2_4 C3_4 C4_4 C7_4 -180.0 . . . . ?
C3_4 C4_4 C5_4 C6_4 0.1 . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.4 . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.1 . . . . ?
C7_4 C4_4 C5_4 C6_4 -179.7 . . . . ?
S1_5 C1_5 C2_5 C3_5 180.0 . . . . ?
S1_5 C1_5 C6_5 C5_5 -180.0 . . . . ?
C1_5 C2_5 C3_5 C4_5 0.1 . . . . ?
C2_5 C1_5 C6_5 C5_5 0.0 . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.1 . . . . ?
C2_5 C3_5 C4_5 C7_5 179.9 . . . . ?
C3_5 C4_5 C5_5 C6_5 0.1 . . . . ?
C4_5 C5_5 C6_5 C1_5 0.0 . . . . ?
C6_5 C1_5 C2_5 C3_5 -0.1 . . . . ?
C7_5 C4_5 C5_5 C6_5 -179.9 . . . . ?
S1_6 C1_6 C2_6 C3_6 -180.0 . . . . ?
S1_6 C1_6 C6_6 C5_6 -179.6 . . . . ?
C1_6 C2_6 C3_6 C4_6 -0.3 . . . . ?
C2_6 C1_6 C6_6 C5_6 0.8 . . . . ?
C2_6 C3_6 C4_6 C5_6 0.4 . . . . ?
C2_6 C3_6 C4_6 C7_6 -180.0 . . . . ?
C3_6 C4_6 C5_6 C6_6 0.0 . . . . ?
C4_6 C5_6 C6_6 C1_6 -0.7 . . . . ?
C6_6 C1_6 C2_6 C3_6 -0.4 . . . . ?
C7_6 C4_6 C5_6 C6_6 -179.6 . . . . ?
S1_7 C1_7 C2_7 C3_7 -180.0 . . . . ?
S1_7 C1_7 C6_7 C5_7 -180.0 . . . . ?
C1_7 C2_7 C3_7 C4_7 0.0 . . . . ?
C2_7 C1_7 C6_7 C5_7 0.1 . . . . ?
C2_7 C3_7 C4_7 C5_7 0.0 . . . . ?
C2_7 C3_7 C4_7 C7_7 180.0 . . . . ?
C3_7 C4_7 C5_7 C6_7 0.1 . . . . ?
C4_7 C5_7 C6_7 C1_7 -0.1 . . . . ?
C6_7 C1_7 C2_7 C3_7 0.0 . . . . ?
C7_7 C4_7 C5_7 C6_7 -179.9 . . . . ?
S1_8 C1_8 C2_8 C3_8 -180.0 . . . . ?
S1_8 C1_8 C6_8 C5_8 180.0 . . . . ?
C1_8 C2_8 C3_8 C4_8 -0.1 . . . . ?
C2_8 C1_8 C6_8 C5_8 0.0 . . . . ?
C2_8 C3_8 C4_8 C5_8 0.1 . . . . ?
C2_8 C3_8 C4_8 C7_8 -180.0 . . . . ?
C3_8 C4_8 C5_8 C6_8 0.0 . . . . ?
C4_8 C5_8 C6_8 C1_8 0.0 . . . . ?
C6_8 C1_8 C2_8 C3_8 0.0 . . . . ?
C7_8 C4_8 C5_8 C6_8 180.0 . . . . ?
S1_9 C1_9 C2_9 C3_9 179.9 . . . . ?
S1_9 C1_9 C6_9 C5_9 179.7 . . . . ?
C1_9 C2_9 C3_9 C4_9 0.2 . . . . ?
C2_9 C1_9 C6_9 C5_9 -0.5 . . . . ?
C2_9 C3_9 C4_9 C5_9 -0.1 . . . . ?
C2_9 C3_9 C4_9 C7_9 -180.0 . . . . ?
C3_9 C4_9 C5_9 C6_9 -0.3 . . . . ?
C4_9 C5_9 C6_9 C1_9 0.6 . . . . ?
C6_9 C1_9 C2_9 C3_9 0.1 . . . . ?
C7_9 C4_9 C5_9 C6_9 179.6 . . . . ?
S1_10 C1_10 C2_10 C3_10 180.0 . . . . ?
S1_10 C1_10 C6_10 C5_10 -179.8 . . . . ?
C1_10 C2_10 C3_10 C4_10 0.0 . . . . ?
C2_10 C1_10 C6_10 C5_10 0.3 . . . . ?
C2_10 C3_10 C4_10 C5_10 -0.1 . . . . ?
C2_10 C3_10 C4_10 C7_10 179.9 . . . . ?
C3_10 C4_10 C5_10 C6_10 0.4 . . . . ?
C4_10 C5_10 C6_10 C1_10 -0.4 . . . . ?
C6_10 C1_10 C2_10 C3_10 -0.1 . . . . ?
C7_10 C4_10 C5_10 C6_10 -179.7 . . . . ?
S1_11 C1_11 C2_11 C3_11 -180.0 . . . . ?
S1_11 C1_11 C6_11 C5_11 -179.9 . . . . ?
C1_11 C2_11 C3_11 C4_11 -0.1 . . . . ?
C2_11 C1_11 C6_11 C5_11 0.2 . . . . ?
C2_11 C3_11 C4_11 C5_11 0.1 . . . . ?
C2_11 C3_11 C4_11 C7_11 -179.9 . . . . ?
C3_11 C4_11 C5_11 C6_11 0.1 . . . . ?
C4_11 C5_11 C6_11 C1_11 -0.2 . . . . ?
C6_11 C1_11 C2_11 C3_11 0.0 . . . . ?
C7_11 C4_11 C5_11 C6_11 -179.9 . . . . ?
S1_12 C1_12 C2_12 C3_12 -180.0 . . . . ?
S1_12 C1_12 C6_12 C5_12 -179.4 . . . . ?
C1_12 C2_12 C3_12 C4_12 -0.1 . . . . ?
C2_12 C1_12 C6_12 C5_12 1.1 . . . . ?
C2_12 C3_12 C4_12 C5_12 0.0 . . . . ?
C2_12 C3_12 C4_12 C7_12 -179.9 . . . . ?
C3_12 C4_12 C5_12 C6_12 0.7 . . . . ?
C4_12 C5_12 C6_12 C1_12 -1.2 . . . . ?
C6_12 C1_12 C2_12 C3_12 -0.4 . . . . ?
C7_12 C4_12 C5_12 C6_12 -179.5 . . . . ?
S1_13 C1_13 C2_13 C3_13 179.9 . . . . ?
S1_13 C1_13 C6_13 C5_13 179.9 . . . . ?
C1_13 C2_13 C3_13 C4_13 0.1 . . . . ?
C2_13 C1_13 C6_13 C5_13 -0.1 . . . . ?
C2_13 C3_13 C4_13 C5_13 0.0 . . . . ?
C2_13 C3_13 C4_13 C7_13 180.0 . . . . ?
C3_13 C4_13 C5_13 C6_13 -0.1 . . . . ?
C4_13 C5_13 C6_13 C1_13 0.2 . . . . ?
C6_13 C1_13 C2_13 C3_13 0.0 . . . . ?
C7_13 C4_13 C5_13 C6_13 179.9 . . . . ?
S1_14 C1_14 C2_14 C3_14 -179.8 . . . . ?
S1_14 C1_14 C6_14 C5_14 179.7 . . . . ?
C1_14 C2_14 C3_14 C4_14 -0.2 . . . . ?
C2_14 C1_14 C6_14 C5_14 -0.5 . . . . ?
C2_14 C3_14 C4_14 C5_14 0.2 . . . . ?
C2_14 C3_14 C4_14 C7_14 -179.8 . . . . ?
C3_14 C4_14 C5_14 C6_14 -0.3 . . . . ?
C4_14 C5_14 C6_14 C1_14 0.5 . . . . ?
C6_14 C1_14 C2_14 C3_14 0.4 . . . . ?
C7_14 C4_14 C5_14 C6_14 179.7 . . . . ?
S1_15 C1_15 C2_15 C3_15 179.9 . . . . ?
S1_15 C1_15 C6_15 C5_15 -180.0 . . . . ?
C1_15 C2_15 C3_15 C4_15 0.3 . . . . ?
C2_15 C1_15 C6_15 C5_15 0.0 . . . . ?
C2_15 C3_15 C4_15 C5_15 -0.5 . . . . ?
C2_15 C3_15 C4_15 C7_15 180.0 . . . . ?
C3_15 C4_15 C5_15 C6_15 0.5 . . . . ?
C4_15 C5_15 C6_15 C1_15 -0.2 . . . . ?
C6_15 C1_15 C2_15 C3_15 0.0 . . . . ?
C7_15 C4_15 C5_15 C6_15 180.0 . . . . ?
S1_16 C1_16 C2_16 C3_16 180.0 . . . . ?
S1_16 C1_16 C6_16 C5_16 180.0 . . . . ?
C1_16 C2_16 C3_16 C4_16 0.1 . . . . ?
C2_16 C1_16 C6_16 C5_16 -0.1 . . . . ?
C2_16 C3_16 C4_16 C5_16 -0.1 . . . . ?
C2_16 C3_16 C4_16 C7_16 -180.0 . . . . ?
C3_16 C4_16 C5_16 C6_16 0.1 . . . . ?
C4_16 C5_16 C6_16 C1_16 0.0 . . . . ?
C6_16 C1_16 C2_16 C3_16 0.0 . . . . ?
C7_16 C4_16 C5_16 C6_16 179.9 . . . . ?
S1_17 C1_17 C2_17 C3_17 -180.0 . . . . ?
S1_17 C1_17 C6_17 C5_17 179.8 . . . . ?
C1_17 C2_17 C3_17 C4_17 0.0 . . . . ?
C2_17 C1_17 C6_17 C5_17 -0.3 . . . . ?
C2_17 C3_17 C4_17 C5_17 0.1 . . . . ?
C2_17 C3_17 C4_17 C7_17 -180.0 . . . . ?
C3_17 C4_17 C5_17 C6_17 -0.3 . . . . ?
C4_17 C5_17 C6_17 C1_17 0.4 . . . . ?
C6_17 C1_17 C2_17 C3_17 0.1 . . . . ?
C7_17 C4_17 C5_17 C6_17 179.8 . . . . ?
S1_18 C1_18 C2_18 C3_18 -179.9 . . . . ?
S1_18 C1_18 C6_18 C5_18 -179.9 . . . . ?
C1_18 C2_18 C3_18 C4_18 -0.2 . . . . ?
C2_18 C1_18 C6_18 C5_18 0.3 . . . . ?
C2_18 C3_18 C4_18 C5_18 0.2 . . . . ?
C2_18 C3_18 C4_18 C7_18 -179.8 . . . . ?
C3_18 C4_18 C5_18 C6_18 0.1 . . . . ?
C4_18 C5_18 C6_18 C1_18 -0.3 . . . . ?
C6_18 C1_18 C2_18 C3_18 0.0 . . . . ?
C7_18 C4_18 C5_18 C6_18 -179.9 . . . . ?
S1_19 C1_19 C2_19 C3_19 180.0 . . . . ?
S1_19 C1_19 C6_19 C5_19 -179.9 . . . . ?
C1_19 C2_19 C3_19 C4_19 0.0 . . . . ?
C2_19 C1_19 C6_19 C5_19 0.2 . . . . ?
C2_19 C3_19 C4_19 C5_19 0.0 . . . . ?
C2_19 C3_19 C4_19 C7_19 -179.9 . . . . ?
C3_19 C4_19 C5_19 C6_19 0.1 . . . . ?
C4_19 C5_19 C6_19 C1_19 -0.2 . . . . ?
C6_19 C1_19 C2_19 C3_19 -0.1 . . . . ?
C7_19 C4_19 C5_19 C6_19 -180.0 . . . . ?
S1_21 C1_21 C2_21 C3_21 -179.9 . . . . ?
S1_21 C1_21 C6_21 C5_21 -179.9 . . . . ?
C1_21 C2_21 C3_21 C4_21 -0.2 . . . . ?
C2_21 C1_21 C6_21 C5_21 0.2 . . . . ?
C2_21 C3_21 C4_21 C5_21 0.3 . . . . ?
C2_21 C3_21 C4_21 C7_21 -179.9 . . . . ?
C3_21 C4_21 C5_21 C6_21 -0.1 . . . . ?
C4_21 C5_21 C6_21 C1_21 -0.1 . . . . ?
C6_21 C1_21 C2_21 C3_21 0.0 . . . . ?
C7_21 C4_21 C5_21 C6_21 -180.0 . . . . ?
S1_22 C1_22 C2_22 C3_22 179.9 . . . . ?
S1_22 C1_22 C6_22 C5_22 179.9 . . . . ?
C1_22 C2_22 C3_22 C4_22 0.1 . . . . ?
C2_22 C1_22 C6_22 C5_22 -0.2 . . . . ?
C2_22 C3_22 C4_22 C5_22 -0.1 . . . . ?
C2_22 C3_22 C4_22 C7_22 179.9 . . . . ?
C3_22 C4_22 C5_22 C6_22 -0.1 . . . . ?
C4_22 C5_22 C6_22 C1_22 0.2 . . . . ?
C6_22 C1_22 C2_22 C3_22 0.0 . . . . ?
C7_22 C4_22 C5_22 C6_22 179.9 . . . . ?
S1_23 C1_23 C2_23 C3_23 180.0 . . . . ?
S1_23 C1_23 C6_23 C5_23 -179.8 . . . . ?
C1_23 C2_23 C3_23 C4_23 0.0 . . . . ?
C2_23 C1_23 C6_23 C5_23 0.3 . . . . ?
C2_23 C3_23 C4_23 C5_23 0.0 . . . . ?
C2_23 C3_23 C4_23 C7_23 179.8 . . . . ?
C3_23 C4_23 C5_23 C6_23 0.1 . . . . ?
C4_23 C5_23 C6_23 C1_23 -0.3 . . . . ?
C6_23 C1_23 C2_23 C3_23 -0.2 . . . . ?
C7_23 C4_23 C5_23 C6_23 -179.7 . . . . ?
S1_24 C1_24 C2_24 C3_24 180.0 . . . . ?
S1_24 C1_24 C6_24 C5_24 -180.0 . . . . ?
C1_24 C2_24 C3_24 C4_24 0.0 . . . . ?
C2_24 C1_24 C6_24 C5_24 0.1 . . . . ?
C2_24 C3_24 C4_24 C5_24 0.1 . . . . ?
C2_24 C3_24 C4_24 C7_24 -179.9 . . . . ?
C3_24 C4_24 C5_24 C6_24 -0.1 . . . . ?
C4_24 C5_24 C6_24 C1_24 0.0 . . . . ?
C6_24 C1_24 C2_24 C3_24 0.0 . . . . ?
C7_24 C4_24 C5_24 C6_24 180.0 . . . . ?
S1_25 C1_25 C2_25 C3_25 180.0 . . . . ?
S1_25 C1_25 C6_25 C5_25 180.0 . . . . ?
C1_25 C2_25 C3_25 C4_25 0.0 . . . . ?
C2_25 C1_25 C6_25 C5_25 -0.1 . . . . ?
C2_25 C3_25 C4_25 C5_25 0.0 . . . . ?
C2_25 C3_25 C4_25 C7_25 180.0 . . . . ?
C3_25 C4_25 C5_25 C6_25 0.0 . . . . ?
C4_25 C5_25 C6_25 C1_25 0.1 . . . . ?
C6_25 C1_25 C2_25 C3_25 0.1 . . . . ?
C7_25 C4_25 C5_25 C6_25 -180.0 . . . . ?
S1_26 C1_26 C2_26 C3_26 -180.0 . . . . ?
S1_26 C1_26 C6_26 C5_26 -179.9 . . . . ?
C1_26 C2_26 C3_26 C4_26 -0.1 . . . . ?
C2_26 C1_26 C6_26 C5_26 0.2 . . . . ?
C2_26 C3_26 C4_26 C5_26 0.1 . . . . ?
C2_26 C3_26 C4_26 C7_26 180.0 . . . . ?
C3_26 C4_26 C5_26 C6_26 0.0 . . . . ?
C4_26 C5_26 C6_26 C1_26 -0.2 . . . . ?
C6_26 C1_26 C2_26 C3_26 -0.1 . . . . ?
C7_26 C4_26 C5_26 C6_26 -179.9 . . . . ?
S1_27 C1_27 C2_27 C3_27 180.0 . . . . ?
S1_27 C1_27 C6_27 C5_27 -179.9 . . . . ?
C1_27 C2_27 C3_27 C4_27 -0.1 . . . . ?
C2_27 C1_27 C6_27 C5_27 0.1 . . . . ?
C2_27 C3_27 C4_27 C5_27 0.1 . . . . ?
C2_27 C3_27 C4_27 C7_27 180.0 . . . . ?
C3_27 C4_27 C5_27 C6_27 0.0 . . . . ?
C4_27 C5_27 C6_27 C1_27 -0.1 . . . . ?
C6_27 C1_27 C2_27 C3_27 0.0 . . . . ?
C7_27 C4_27 C5_27 C6_27 -179.9 . . . . ?
S1_28 C1_28 C2_28 C3_28 -180.0 . . . . ?
S1_28 C1_28 C6_28 C5_28 179.9 . . . . ?
C1_28 C2_28 C3_28 C4_28 -0.1 . . . . ?
C2_28 C1_28 C6_28 C5_28 -0.1 . . . . ?
C2_28 C3_28 C4_28 C5_28 0.2 . . . . ?
C2_28 C3_28 C4_28 C7_28 -180.0 . . . . ?
C3_28 C4_28 C5_28 C6_28 -0.3 . . . . ?
C4_28 C5_28 C6_28 C1_28 0.2 . . . . ?
C6_28 C1_28 C2_28 C3_28 0.1 . . . . ?
C7_28 C4_28 C5_28 C6_28 180.0 . . . . ?
S1_29 C1_29 C2_29 C3_29 -180.0 . . . . ?
S1_29 C1_29 C6_29 C5_29 179.5 . . . . ?
C1_29 C2_29 C3_29 C4_29 0.1 . . . . ?
C2_29 C1_29 C6_29 C5_29 -0.9 . . . . ?
C2_29 C3_29 C4_29 C5_29 -0.1 . . . . ?
C2_29 C3_29 C4_29 C7_29 -179.8 . . . . ?
C3_29 C4_29 C5_29 C6_29 -0.3 . . . . ?
C4_29 C5_29 C6_29 C1_29 0.9 . . . . ?
C6_29 C1_29 C2_29 C3_29 0.4 . . . . ?
C7_29 C4_29 C5_29 C6_29 179.4 . . . . ?
S1_30 C1_30 C2_30 C3_30 -180.0 . . . . ?
S1_30 C1_30 C6_30 C5_30 -180.0 . . . . ?
C1_30 C2_30 C3_30 C4_30 -0.1 . . . . ?
C2_30 C1_30 C6_30 C5_30 0.1 . . . . ?
C2_30 C3_30 C4_30 C5_30 0.2 . . . . ?
C2_30 C3_30 C4_30 C7_30 -179.9 . . . . ?
C3_30 C4_30 C5_30 C6_30 -0.1 . . . . ?
C4_30 C5_30 C6_30 C1_30 0.0 . . . . ?
C6_30 C1_30 C2_30 C3_30 0.0 . . . . ?
C7_30 C4_30 C5_30 C6_30 179.9 . . . . ?
S1_31 C1_31 C2_31 C3_31 -180.0 . . . . ?
S1_31 C1_31 C6_31 C5_31 180.0 . . . . ?
C1_31 C2_31 C3_31 C4_31 -0.1 . . . . ?
C2_31 C1_31 C6_31 C5_31 0.1 . . . . ?
C2_31 C3_31 C4_31 C5_31 0.3 . . . . ?
C2_31 C3_31 C4_31 C7_31 -180.0 . . . . ?
C3_31 C4_31 C5_31 C6_31 -0.2 . . . . ?
C4_31 C5_31 C6_31 C1_31 0.1 . . . . ?
C6_31 C1_31 C2_31 C3_31 -0.1 . . . . ?
C7_31 C4_31 C5_31 C6_31 180.0 . . . . ?
S1_32 C1_32 C2_32 C3_32 -180.0 . . . . ?
S1_32 C1_32 C6_32 C5_32 -179.7 . . . . ?
C1_32 C2_32 C3_32 C4_32 0.0 . . . . ?
C2_32 C1_32 C6_32 C5_32 0.4 . . . . ?
C2_32 C3_32 C4_32 C5_32 -0.2 . . . . ?
C2_32 C3_32 C4_32 C7_32 -180.0 . . . . ?
C3_32 C4_32 C5_32 C6_32 0.4 . . . . ?
C4_32 C5_32 C6_32 C1_32 -0.5 . . . . ?
C6_32 C1_32 C2_32 C3_32 -0.1 . . . . ?
C7_32 C4_32 C5_32 C6_32 -179.8 . . . . ?
S1_33 C1_33 C2_33 C3_33 -179.9 . . . . ?
S1_33 C1_33 C6_33 C5_33 180.0 . . . . ?
C1_33 C2_33 C3_33 C4_33 0.0 . . . . ?
C2_33 C1_33 C6_33 C5_33 0.0 . . . . ?
C2_33 C3_33 C4_33 C5_33 -0.1 . . . . ?
C2_33 C3_33 C4_33 C7_33 -179.8 . . . . ?
C3_33 C4_33 C5_33 C6_33 0.1 . . . . ?
C4_33 C5_33 C6_33 C1_33 -0.1 . . . . ?
C6_33 C1_33 C2_33 C3_33 0.0 . . . . ?
C7_33 C4_33 C5_33 C6_33 179.9 . . . . ?
S1_34 C1_34 C2_34 C3_34 -180.0 . . . . ?
S1_34 C1_34 C6_34 C5_34 179.9 . . . . ?
C1_34 C2_34 C3_34 C4_34 -0.1 . . . . ?
C2_34 C1_34 C6_34 C5_34 -0.1 . . . . ?
C2_34 C3_34 C4_34 C5_34 0.2 . . . . ?
C2_34 C3_34 C4_34 C7_34 179.9 . . . . ?
C3_34 C4_34 C5_34 C6_34 -0.2 . . . . ?
C4_34 C5_34 C6_34 C1_34 0.2 . . . . ?
C6_34 C1_34 C2_34 C3_34 0.1 . . . . ?
C7_34 C4_34 C5_34 C6_34 -180.0 . . . . ?
S1_35 C1_35 C2_35 C3_35 -180.0 . . . . ?
S1_35 C1_35 C6_35 C5_35 179.9 . . . . ?
C1_35 C2_35 C3_35 C4_35 0.1 . . . . ?
C2_35 C1_35 C6_35 C5_35 -0.1 . . . . ?
C2_35 C3_35 C4_35 C5_35 -0.1 . . . . ?
C2_35 C3_35 C4_35 C7_35 180.0 . . . . ?
C3_35 C4_35 C5_35 C6_35 0.1 . . . . ?
C4_35 C5_35 C6_35 C1_35 0.1 . . . . ?
C6_35 C1_35 C2_35 C3_35 0.1 . . . . ?
C7_35 C4_35 C5_35 C6_35 180.0 . . . . ?
S1_36 C1_36 C2_36 C3_36 180.0 . . . . ?
S1_36 C1_36 C6_36 C5_36 179.9 . . . . ?
C1_36 C2_36 C3_36 C4_36 0.1 . . . . ?
C2_36 C1_36 C6_36 C5_36 -0.2 . . . . ?
C2_36 C3_36 C4_36 C5_36 -0.1 . . . . ?
C2_36 C3_36 C4_36 C7_36 179.9 . . . . ?
C3_36 C4_36 C5_36 C6_36 -0.1 . . . . ?
C4_36 C5_36 C6_36 C1_36 0.2 . . . . ?
C6_36 C1_36 C2_36 C3_36 0.1 . . . . ?
C7_36 C4_36 C5_36 C6_36 180.0 . . . . ?
S1_37 C1_37 C2_37 C3_37 -180.0 . . . . ?
S1_37 C1_37 C6_37 C5_37 -180.0 . . . . ?
C1_37 C2_37 C3_37 C4_37 0.0 . . . . ?
C2_37 C1_37 C6_37 C5_37 -0.1 . . . . ?
C2_37 C3_37 C4_37 C5_37 0.0 . . . . ?
C2_37 C3_37 C4_37 C7_37 179.9 . . . . ?
C3_37 C4_37 C5_37 C6_37 0.1 . . . . ?
C4_37 C5_37 C6_37 C1_37 0.0 . . . . ?
C6_37 C1_37 C2_37 C3_37 0.1 . . . . ?
C7_37 C4_37 C5_37 C6_37 -179.9 . . . . ?
S1_38 C1_38 C2_38 C3_38 -180.0 . . . . ?
S1_38 C1_38 C6_38 C5_38 -180.0 . . . . ?
C1_38 C2_38 C3_38 C4_38 -0.1 . . . . ?
C2_38 C1_38 C6_38 C5_38 0.1 . . . . ?
C2_38 C3_38 C4_38 C5_38 0.1 . . . . ?
C2_38 C3_38 C4_38 C7_38 -179.9 . . . . ?
C3_38 C4_38 C5_38 C6_38 -0.1 . . . . ?
C4_38 C5_38 C6_38 C1_38 0.0 . . . . ?
C6_38 C1_38 C2_38 C3_38 0.0 . . . . ?
C7_38 C4_38 C5_38 C6_38 179.9 . . . . ?
S1_39 C1_39 C2_39 C3_39 180.0 . . . . ?
S1_39 C1_39 C6_39 C5_39 -179.9 . . . . ?
C1_39 C2_39 C3_39 C4_39 0.0 . . . . ?
C2_39 C1_39 C6_39 C5_39 0.3 . . . . ?
C2_39 C3_39 C4_39 C5_39 0.2 . . . . ?
C2_39 C3_39 C4_39 C7_39 -180.0 . . . . ?
C3_39 C4_39 C5_39 C6_39 -0.1 . . . . ?
C4_39 C5_39 C6_39 C1_39 -0.2 . . . . ?
C6_39 C1_39 C2_39 C3_39 -0.2 . . . . ?
C7_39 C4_39 C5_39 C6_39 -180.0 . . . . ?
S1_40 C1_40 C2_40 C3_40 180.0 . . . . ?
S1_40 C1_40 C6_40 C5_40 179.9 . . . . ?
C1_40 C2_40 C3_40 C4_40 0.1 . . . . ?
C2_40 C1_40 C6_40 C5_40 -0.2 . . . . ?
C2_40 C3_40 C4_40 C5_40 -0.2 . . . . ?
C2_40 C3_40 C4_40 C7_40 180.0 . . . . ?
C3_40 C4_40 C5_40 C6_40 0.0 . . . . ?
C4_40 C5_40 C6_40 C1_40 0.1 . . . . ?
C6_40 C1_40 C2_40 C3_40 0.1 . . . . ?
C7_40 C4_40 C5_40 C6_40 179.9 . . . . ?
S1_41 C1_41 C2_41 C3_41 -179.9 . . . . ?
S1_41 C1_41 C6_41 C5_41 179.9 . . . . ?
C1_41 C2_41 C3_41 C4_41 -0.1 . . . . ?
C2_41 C1_41 C6_41 C5_41 -0.1 . . . . ?
C2_41 C3_41 C4_41 C5_41 0.1 . . . . ?
C2_41 C3_41 C4_41 C7_41 -179.9 . . . . ?
C3_41 C4_41 C5_41 C6_41 -0.1 . . . . ?
C4_41 C5_41 C6_41 C1_41 0.1 . . . . ?
C6_41 C1_41 C2_41 C3_41 0.1 . . . . ?
C7_41 C4_41 C5_41 C6_41 179.9 . . . . ?
S1_42 C1_42 C2_42 C3_42 180.0 . . . . ?
S1_42 C1_42 C6_42 C5_42 180.0 . . . . ?
C1_42 C2_42 C3_42 C4_42 0.0 . . . . ?
C2_42 C1_42 C6_42 C5_42 -0.1 . . . . ?
C2_42 C3_42 C4_42 C5_42 -0.1 . . . . ?
C2_42 C3_42 C4_42 C7_42 179.9 . . . . ?
C3_42 C4_42 C5_42 C6_42 0.0 . . . . ?
C4_42 C5_42 C6_42 C1_42 0.1 . . . . ?
C6_42 C1_42 C2_42 C3_42 0.1 . . . . ?
C7_42 C4_42 C5_42 C6_42 -180.0 . . . . ?
S1_44 C1_44 C2_44 C3_44 180.0 . . . . ?
S1_44 C1_44 C6_44 C5_44 179.9 . . . . ?
C1_44 C2_44 C3_44 C4_44 0.0 . . . . ?
C2_44 C1_44 C6_44 C5_44 0.0 . . . . ?
C2_44 C3_44 C4_44 C5_44 0.0 . . . . ?
C2_44 C3_44 C4_44 C7_44 -180.0 . . . . ?
C3_44 C4_44 C5_44 C6_44 -0.1 . . . . ?
C4_44 C5_44 C6_44 C1_44 0.1 . . . . ?
C6_44 C1_44 C2_44 C3_44 0.0 . . . . ?
C7_44 C4_44 C5_44 C6_44 179.9 . . . . ?
S1_45 C1_45 C2_45 C3_45 180.0 . . . . ?
S1_45 C1_45 C6_45 C5_45 -179.9 . . . . ?
C1_45 C2_45 C3_45 C4_45 -0.1 . . . . ?
C2_45 C1_45 C6_45 C5_45 0.1 . . . . ?
C2_45 C3_45 C4_45 C5_45 0.2 . . . . ?
C2_45 C3_45 C4_45 C7_45 -180.0 . . . . ?
C3_45 C4_45 C5_45 C6_45 -0.1 . . . . ?
C4_45 C5_45 C6_45 C1_45 0.0 . . . . ?
C6_45 C1_45 C2_45 C3_45 0.0 . . . . ?
C7_45 C4_45 C5_45 C6_45 -179.9 . . . . ?
S1_46 C1_46 C2_46 C3_46 -179.9 . . . . ?
S1_46 C1_46 C6_46 C5_46 179.9 . . . . ?
C1_46 C2_46 C3_46 C4_46 -0.1 . . . . ?
C2_46 C1_46 C6_46 C5_46 0.0 . . . . ?
C2_46 C3_46 C4_46 C5_46 0.1 . . . . ?
C2_46 C3_46 C4_46 C7_46 -179.9 . . . . ?
C3_46 C4_46 C5_46 C6_46 -0.1 . . . . ?
C4_46 C5_46 C6_46 C1_46 0.0 . . . . ?
C6_46 C1_46 C2_46 C3_46 0.0 . . . . ?
C7_46 C4_46 C5_46 C6_46 179.9 . . . . ?
S1_47 C1_47 C2_47 C3_47 -179.9 . . . . ?
S1_47 C1_47 C6_47 C5_47 180.0 . . . . ?
C1_47 C2_47 C3_47 C4_47 0.0 . . . . ?
C2_47 C1_47 C6_47 C5_47 0.1 . . . . ?
C2_47 C3_47 C4_47 C5_47 0.0 . . . . ?
C2_47 C3_47 C4_47 C7_47 -179.9 . . . . ?
C3_47 C4_47 C5_47 C6_47 0.1 . . . . ?
C4_47 C5_47 C6_47 C1_47 -0.1 . . . . ?
C6_47 C1_47 C2_47 C3_47 -0.1 . . . . ?
C7_47 C4_47 C5_47 C6_47 180.0 . . . . ?
S1_43 C1_43 C2_43 C3_43 -180.0 . . . . ?
S1_43 C1_43 C6_43 C5_43 -179.9 . . . . ?
C1_43 C2_43 C3_43 C4_43 0.0 . . . . ?
C2_43 C1_43 C6_43 C5_43 0.1 . . . . ?
C2_43 C3_43 C4_43 C5_43 0.0 . . . . ?
C2_43 C3_43 C4_43 C7_43 -179.9 . . . . ?
C3_43 C4_43 C5_43 C6_43 0.1 . . . . ?
C4_43 C5_43 C6_43 C1_43 -0.2 . . . . ?
C6_43 C1_43 C2_43 C3_43 0.0 . . . . ?
C7_43 C4_43 C5_43 C6_43 -179.9 . . . . ?

