# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Compound_3a
_audit_block_doi                 10.5517/ccdc.csd.cc2lwp28
_database_code_depnum_ccdc_archive 'CCDC 2409880'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4DT03497J 2025
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H62 N2 Ni S4, C6 H6'
_chemical_formula_sum            'C48 H68 N2 Ni S4'
_chemical_formula_weight         859.99

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   8.83580(10)
_cell_length_b                   9.0954(2)
_cell_length_c                   14.2686(2)
_cell_angle_alpha                94.4900(10)
_cell_angle_beta                 97.7310(10)
_cell_angle_gamma                97.2310(10)
_cell_volume                     1121.94(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18640
_cell_measurement_theta_min      3.1820
_cell_measurement_theta_max      77.1710

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             462
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            20196
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.924
_diffrn_reflns_theta_max         77.339
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4581
_reflns_number_gt                4462
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0463P)²+0.5566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4581
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.500000 0.000000 0.000000 0.01241(9) Uani 1 2 d S . P . .
S002 S 0.27297(3) 0.02044(3) 0.03564(2) 0.01510(9) Uani 1 1 d . . . . .
S003 S 0.55081(3) 0.19367(3) 0.10613(2) 0.01396(9) Uani 1 1 d . . . . .
N004 N 0.33308(12) 0.39457(11) 0.21811(7) 0.0116(2) Uani 1 1 d . . . . .
C005 C 0.60466(14) 0.51662(13) 0.24939(9) 0.0129(2) Uani 1 1 d . . . . .
C006 C 0.77706(15) 0.44437(15) 0.37929(9) 0.0166(3) Uani 1 1 d . . . . .
H006 H 0.876346 0.455450 0.416226 0.020 Uiso 1 1 calc R U . . .
C007 C 0.48667(14) 0.41179(13) 0.27126(8) 0.0115(2) Uani 1 1 d . . . . .
C008 C 0.09361(14) 0.25512(14) 0.14772(9) 0.0136(2) Uani 1 1 d . . . . .
C009 C 0.27044(14) 0.27172(13) 0.15831(8) 0.0114(2) Uani 1 1 d . . . . .
C00A C 0.65958(15) 0.34035(14) 0.39901(9) 0.0158(3) Uani 1 1 d . . . . .
H00A H 0.679958 0.279845 0.449319 0.019 Uiso 1 1 calc R U . . .
C00B C 0.06803(15) 0.37552(15) 0.22396(9) 0.0160(3) Uani 1 1 d . . . . .
H00B H -0.022540 0.423804 0.201119 0.019 Uiso 1 1 calc R U . . .
H00C H 0.049386 0.330400 0.283014 0.019 Uiso 1 1 calc R U . . .
C00C C 0.21389(15) 0.49023(14) 0.24291(9) 0.0152(3) Uani 1 1 d . . . . .
C00D C 0.58271(15) 0.61365(14) 0.16805(9) 0.0157(3) Uani 1 1 d . . . . .
H00D H 0.475361 0.585040 0.133741 0.019 Uiso 1 1 calc R U . . .
C00E C 0.20296(16) 0.61746(15) 0.17842(10) 0.0202(3) Uani 1 1 d . . . . .
H00E H 0.198213 0.577843 0.112056 0.030 Uiso 1 1 calc R U . . .
H00F H 0.293927 0.692900 0.196267 0.030 Uiso 1 1 calc R U . . .
H00G H 0.109778 0.662700 0.185855 0.030 Uiso 1 1 calc R U . . .
C00F C 0.02051(15) 0.28376(15) 0.04803(9) 0.0160(3) Uani 1 1 d . . . . .
H00H H 0.063190 0.382852 0.033691 0.024 Uiso 1 1 calc R U . . .
H00I H -0.091397 0.278410 0.045848 0.024 Uiso 1 1 calc R U . . .
H00J H 0.043120 0.208288 0.000974 0.024 Uiso 1 1 calc R U . . .
C00G C 0.74875(15) 0.53189(14) 0.30550(9) 0.0154(2) Uani 1 1 d . . . . .
H00K H 0.829156 0.603885 0.292796 0.019 Uiso 1 1 calc R U . . .
C00H C 0.35379(14) 0.17714(13) 0.11125(8) 0.0123(2) Uani 1 1 d . . . . .
C00I C 0.51253(14) 0.32261(14) 0.34677(9) 0.0129(2) Uani 1 1 d . . . . .
C00J C 0.38896(15) 0.20712(14) 0.37350(9) 0.0151(2) Uani 1 1 d . . . . .
H00L H 0.286983 0.223692 0.339314 0.018 Uiso 1 1 calc R U . . .
C00K C 0.02177(15) 0.10169(15) 0.17166(9) 0.0172(3) Uani 1 1 d . . . . .
H00M H -0.086497 0.104661 0.179079 0.026 Uiso 1 1 calc R U . . .
H00N H 0.078195 0.077004 0.231007 0.026 Uiso 1 1 calc R U . . .
H00O H 0.027953 0.025880 0.120107 0.026 Uiso 1 1 calc R U . . .
C00L C 0.24877(16) 0.55600(16) 0.34639(10) 0.0215(3) Uani 1 1 d . . . . .
H00P H 0.347484 0.621753 0.356627 0.032 Uiso 1 1 calc R U . . .
H00Q H 0.254631 0.475372 0.387884 0.032 Uiso 1 1 calc R U . . .
H00R H 0.166624 0.613154 0.361146 0.032 Uiso 1 1 calc R U . . .
C00M C 0.60064(18) 0.77819(15) 0.20657(11) 0.0238(3) Uani 1 1 d . . . . .
H00S H 0.565871 0.837245 0.155314 0.036 Uiso 1 1 calc R U . . .
H00T H 0.709248 0.813223 0.231136 0.036 Uiso 1 1 calc R U . . .
H00U H 0.538245 0.789163 0.257857 0.036 Uiso 1 1 calc R U . . .
C00N C 0.69494(17) 0.59203(17) 0.09672(10) 0.0225(3) Uani 1 1 d . . . . .
H00V H 0.682879 0.486724 0.072539 0.034 Uiso 1 1 calc R U . . .
H00W H 0.800957 0.623388 0.128244 0.034 Uiso 1 1 calc R U . . .
H00X H 0.672790 0.652142 0.043746 0.034 Uiso 1 1 calc R U . . .
C00O C 0.95756(17) 0.14001(16) 0.51559(10) 0.0223(3) Uani 1 1 d . . . . .
H00Y H 0.928689 0.236381 0.526299 0.027 Uiso 1 1 calc R U . . .
C00P C 0.38067(16) 0.22215(16) 0.48058(9) 0.0204(3) Uani 1 1 d . . . . .
H00Z H 0.369429 0.325069 0.501130 0.031 Uiso 1 1 calc R U . . .
H010 H 0.475445 0.195929 0.515273 0.031 Uiso 1 1 calc R U . . .
H011 H 0.291831 0.155028 0.493681 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.93916(17) 0.07100(16) 0.42377(10) 0.0215(3) Uani 1 1 d . . . . .
H012 H 0.897219 0.119704 0.371785 0.026 Uiso 1 1 calc R U . . .
C00R C 0.98211(16) -0.06909(16) 0.40815(10) 0.0212(3) Uani 1 1 d . . . . .
H013 H 0.970298 -0.116520 0.345365 0.025 Uiso 1 1 calc R U . . .
C00S C 0.41704(18) 0.04924(15) 0.34149(10) 0.0216(3) Uani 1 1 d . . . . .
H014 H 0.417095 0.039316 0.272605 0.032 Uiso 1 1 calc R U . . .
H015 H 0.335030 -0.023182 0.357616 0.032 Uiso 1 1 calc R U . . .
H016 H 0.516945 0.030660 0.373776 0.032 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
Ni01 S002 2.1612(3) 2_655 ?
Ni01 S002 2.1612(3) . ?
Ni01 S003 2.1904(3) 2_655 ?
Ni01 S003 2.1904(3) . ?
S002 C00H 1.7323(12) . ?
S003 C00H 1.7402(12) . ?
N004 C009 1.3605(16) . ?
N004 C007 1.4465(15) . ?
N004 C00C 1.5080(16) . ?
C005 C00G 1.3945(18) . ?
C005 C007 1.4062(17) . ?
C005 C00D 1.5187(16) . ?
C006 C00G 1.3841(18) . ?
C006 C00A 1.3874(18) . ?
C006 H006 0.9500 . ?
C007 C00I 1.4101(17) . ?
C008 C009 1.5364(17) . ?
C008 C00F 1.5368(17) . ?
C008 C00B 1.5412(17) . ?
C008 C00K 1.5418(17) . ?
C009 C00H 1.3911(17) . ?
C00A C00I 1.3920(18) . ?
C00A H00A 0.9500 . ?
C00B C00C 1.5318(18) . ?
C00B H00B 0.9900 . ?
C00B H00C 0.9900 . ?
C00C C00L 1.5250(17) . ?
C00C C00E 1.5383(18) . ?
C00D C00N 1.5321(18) . ?
C00D C00M 1.5345(18) . ?
C00D H00D 1.0000 . ?
C00E H00E 0.9800 . ?
C00E H00F 0.9800 . ?
C00E H00G 0.9800 . ?
C00F H00H 0.9800 . ?
C00F H00I 0.9800 . ?
C00F H00J 0.9800 . ?
C00G H00K 0.9500 . ?
C00I C00J 1.5255(17) . ?
C00J C00S 1.5328(18) . ?
C00J C00P 1.5358(17) . ?
C00J H00L 1.0000 . ?
C00K H00M 0.9800 . ?
C00K H00N 0.9800 . ?
C00K H00O 0.9800 . ?
C00L H00P 0.9800 . ?
C00L H00Q 0.9800 . ?
C00L H00R 0.9800 . ?
C00M H00S 0.9800 . ?
C00M H00T 0.9800 . ?
C00M H00U 0.9800 . ?
C00N H00V 0.9800 . ?
C00N H00W 0.9800 . ?
C00N H00X 0.9800 . ?
C00O C00R 1.387(2) 2_756 ?
C00O C00Q 1.388(2) . ?
C00O H00Y 0.9500 . ?
C00P H00Z 0.9800 . ?
C00P H010 0.9800 . ?
C00P H011 0.9800 . ?
C00Q C00R 1.385(2) . ?
C00Q H012 0.9500 . ?
C00R H013 0.9500 . ?
C00S H014 0.9800 . ?
C00S H015 0.9800 . ?
C00S H016 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
S002 Ni01 S002 180.0 2_655 . ?
S002 Ni01 S003 78.830(11) 2_655 2_655 ?
S002 Ni01 S003 101.171(11) . 2_655 ?
S002 Ni01 S003 101.170(11) 2_655 . ?
S002 Ni01 S003 78.829(11) . . ?
S003 Ni01 S003 180.000(12) 2_655 . ?
C00H S002 Ni01 88.38(4) . . ?
C00H S003 Ni01 87.24(4) . . ?
C009 N004 C007 123.37(10) . . ?
C009 N004 C00C 112.48(10) . . ?
C007 N004 C00C 122.30(10) . . ?
C00G C005 C007 118.10(11) . . ?
C00G C005 C00D 118.62(11) . . ?
C007 C005 C00D 123.27(11) . . ?
C00G C006 C00A 119.61(12) . . ?
C00G C006 H006 120.2 . . ?
C00A C006 H006 120.2 . . ?
C005 C007 C00I 121.43(11) . . ?
C005 C007 N004 120.81(11) . . ?
C00I C007 N004 117.74(11) . . ?
C009 C008 C00F 112.35(10) . . ?
C009 C008 C00B 101.81(10) . . ?
C00F C008 C00B 111.51(10) . . ?
C009 C008 C00K 112.61(10) . . ?
C00F C008 C00K 109.38(10) . . ?
C00B C008 C00K 108.97(10) . . ?
N004 C009 C00H 125.11(11) . . ?
N004 C009 C008 110.09(10) . . ?
C00H C009 C008 124.77(11) . . ?
C006 C00A C00I 121.51(12) . . ?
C006 C00A H00A 119.2 . . ?
C00I C00A H00A 119.2 . . ?
C00C C00B C008 107.37(10) . . ?
C00C C00B H00B 110.2 . . ?
C008 C00B H00B 110.2 . . ?
C00C C00B H00C 110.2 . . ?
C008 C00B H00C 110.2 . . ?
H00B C00B H00C 108.5 . . ?
N004 C00C C00L 111.46(10) . . ?
N004 C00C C00B 100.66(10) . . ?
C00L C00C C00B 112.20(11) . . ?
N004 C00C C00E 111.54(10) . . ?
C00L C00C C00E 109.09(11) . . ?
C00B C00C C00E 111.74(11) . . ?
C005 C00D C00N 112.25(11) . . ?
C005 C00D C00M 110.29(11) . . ?
C00N C00D C00M 109.98(11) . . ?
C005 C00D H00D 108.1 . . ?
C00N C00D H00D 108.1 . . ?
C00M C00D H00D 108.1 . . ?
C00C C00E H00E 109.5 . . ?
C00C C00E H00F 109.5 . . ?
H00E C00E H00F 109.5 . . ?
C00C C00E H00G 109.5 . . ?
H00E C00E H00G 109.5 . . ?
H00F C00E H00G 109.5 . . ?
C008 C00F H00H 109.5 . . ?
C008 C00F H00I 109.5 . . ?
H00H C00F H00I 109.5 . . ?
C008 C00F H00J 109.5 . . ?
H00H C00F H00J 109.5 . . ?
H00I C00F H00J 109.5 . . ?
C006 C00G C005 121.39(12) . . ?
C006 C00G H00K 119.3 . . ?
C005 C00G H00K 119.3 . . ?
C009 C00H S002 124.77(9) . . ?
C009 C00H S003 129.62(10) . . ?
S002 C00H S003 105.44(7) . . ?
C00A C00I C007 117.94(11) . . ?
C00A C00I C00J 118.42(11) . . ?
C007 C00I C00J 123.64(11) . . ?
C00I C00J C00S 110.64(11) . . ?
C00I C00J C00P 112.01(10) . . ?
C00S C00J C00P 110.09(11) . . ?
C00I C00J H00L 108.0 . . ?
C00S C00J H00L 108.0 . . ?
C00P C00J H00L 108.0 . . ?
C008 C00K H00M 109.5 . . ?
C008 C00K H00N 109.5 . . ?
H00M C00K H00N 109.5 . . ?
C008 C00K H00O 109.5 . . ?
H00M C00K H00O 109.5 . . ?
H00N C00K H00O 109.5 . . ?
C00C C00L H00P 109.5 . . ?
C00C C00L H00Q 109.5 . . ?
H00P C00L H00Q 109.5 . . ?
C00C C00L H00R 109.5 . . ?
H00P C00L H00R 109.5 . . ?
H00Q C00L H00R 109.5 . . ?
C00D C00M H00S 109.5 . . ?
C00D C00M H00T 109.5 . . ?
H00S C00M H00T 109.5 . . ?
C00D C00M H00U 109.5 . . ?
H00S C00M H00U 109.5 . . ?
H00T C00M H00U 109.5 . . ?
C00D C00N H00V 109.5 . . ?
C00D C00N H00W 109.5 . . ?
H00V C00N H00W 109.5 . . ?
C00D C00N H00X 109.5 . . ?
H00V C00N H00X 109.5 . . ?
H00W C00N H00X 109.5 . . ?
C00R C00O C00Q 120.38(13) 2_756 . ?
C00R C00O H00Y 119.8 2_756 . ?
C00Q C00O H00Y 119.8 . . ?
C00J C00P H00Z 109.5 . . ?
C00J C00P H010 109.5 . . ?
H00Z C00P H010 109.5 . . ?
C00J C00P H011 109.5 . . ?
H00Z C00P H011 109.5 . . ?
H010 C00P H011 109.5 . . ?
C00R C00Q C00O 119.78(13) . . ?
C00R C00Q H012 120.1 . . ?
C00O C00Q H012 120.1 . . ?
C00Q C00R C00O 119.84(13) . 2_756 ?
C00Q C00R H013 120.1 . . ?
C00O C00R H013 120.1 2_756 . ?
C00J C00S H014 109.5 . . ?
C00J C00S H015 109.5 . . ?
H014 C00S H015 109.5 . . ?
C00J C00S H016 109.5 . . ?
H014 C00S H016 109.5 . . ?
H015 C00S H016 109.5 . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_Compound_1d
_database_code_depnum_ccdc_archive 'CCDC 2409879'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 N2 S2, C H2 Cl2'
_chemical_formula_sum            'C11 H12 Cl2 N2 S2'
_chemical_formula_weight         307.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   14.5441(2)
_cell_length_b                   6.83480(10)
_cell_length_c                   13.3132(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1323.41(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    201(2)
_cell_measurement_reflns_used    16175
_cell_measurement_theta_min      4.5060
_cell_measurement_theta_max      77.3890

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    7.182
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      201(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            26111
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.503
_diffrn_reflns_theta_max         77.650
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1525
_reflns_number_gt                1476
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.1126P)²+1.8457P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1525
_refine_ls_number_parameters     102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1798
_refine_ls_wR_factor_gt          0.1787
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl02 Cl 0.46874(7) 0.750000 0.54817(9) 0.0403(4) Uani 1 2 d S T P . .
Cl03 Cl 0.65406(9) 0.750000 0.62591(10) 0.0640(6) Uani 1 2 d S T P . .
N004 N 0.1494(2) 0.750000 0.4274(2) 0.0217(7) Uani 1 2 d S T P . .
N005 N 0.0244(2) 0.750000 0.3366(2) 0.0225(7) Uani 1 2 d S T P . .
C006 C 0.1164(3) 0.750000 0.3332(3) 0.0215(8) Uani 1 2 d S T P . .
C007 C 0.0755(3) 0.750000 0.4941(3) 0.0217(8) Uani 1 2 d S T P . .
C008 C -0.0040(3) 0.750000 0.4372(3) 0.0219(8) Uani 1 2 d S T P . .
C009 C 0.0737(3) 0.750000 0.5992(3) 0.0248(8) Uani 1 2 d S T P . .
H009 H 0.128348 0.750000 0.638280 0.030 Uiso 1 2 calc R U P . .
C00A C -0.0130(3) 0.750000 0.6428(3) 0.0262(8) Uani 1 2 d S T P . .
H00A H -0.018059 0.750000 0.713903 0.031 Uiso 1 2 calc R U P . .
C00B C -0.0910(3) 0.750000 0.4801(3) 0.0255(8) Uani 1 2 d S T P . .
H00B H -0.145400 0.750000 0.440591 0.031 Uiso 1 2 calc R U P . .
C00C C -0.0936(3) 0.750000 0.5845(3) 0.0265(8) Uani 1 2 d S T P . .
H00C H -0.151558 0.750000 0.617443 0.032 Uiso 1 2 calc R U P . .
C00D C -0.0373(3) 0.750000 0.2499(3) 0.0308(9) Uani 1 2 d S T P . .
H00D H -0.049661 0.614868 0.229405 0.046 Uiso 0.5 1 calc R U P . .
H00E H -0.008310 0.820787 0.194291 0.046 Uiso 0.5 1 calc R U P . .
H00F H -0.095151 0.814345 0.268035 0.046 Uiso 0.5 1 calc R U P . .
C00E C 0.1738(3) 0.750000 0.2406(3) 0.0232(8) Uani 1 2 d S T P . .
C00F C 0.2461(3) 0.750000 0.4556(3) 0.0293(9) Uani 1 2 d S T P . .
H00G H 0.283602 0.715460 0.397064 0.044 Uiso 0.5 1 calc R U P . .
H00H H 0.256260 0.654083 0.509155 0.044 Uiso 0.5 1 calc R U P . .
H00I H 0.263499 0.880456 0.479478 0.044 Uiso 0.5 1 calc R U P . .
C00G C 0.5871(3) 0.750000 0.5181(3) 0.0323(9) Uani 1 2 d S T P . .
H00J H 0.601650 0.632798 0.477425 0.039 Uiso 0.5 1 calc R U P . .
H00K H 0.601650 0.867202 0.477425 0.039 Uiso 0.5 1 calc R U P . .
S1 S 0.20084(5) 0.52757(11) 0.19818(5) 0.0273(3) Uani 1 1 d . . . . .


_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
Cl02 C00G 1.767(5) . ?
Cl03 C00G 1.734(5) . ?
N004 C006 1.344(5) . ?
N004 C007 1.394(5) . ?
N004 C00F 1.455(5) . ?
N005 C006 1.338(5) . ?
N005 C008 1.402(5) . ?
N005 C00D 1.462(5) . ?
C006 C00E 1.488(5) . ?
C007 C008 1.382(6) . ?
C007 C009 1.399(5) . ?
C008 C00B 1.389(6) . ?
C009 C00A 1.388(6) . ?
C009 H009 0.9500 . ?
C00A C00C 1.405(6) . ?
C00A H00A 0.9500 . ?
C00B C00C 1.390(6) . ?
C00B H00B 0.9500 . ?
C00C H00C 0.9500 . ?
C00D H00D 0.9800 . ?
C00D H00E 0.9800 . ?
C00D H00F 0.9800 . ?
C00D H00D 0.980(2) 7_575 ?
C00D H00E 0.98(3) 7_575 ?
C00D H00F 0.98(3) 7_575 ?
C00E S1 1.6689(18) 7_575 ?
C00E S1 1.6689(18) . ?
C00F H00G 0.9800 . ?
C00F H00H 0.9800 . ?
C00F H00I 0.9800 . ?
C00F H00G 0.98(2) 7_575 ?
C00F H00H 0.98(5) 7_575 ?
C00F H00I 0.98(2) 7_575 ?
C00G H00J 0.9900 . ?
C00G H00K 0.9900 . ?

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
C006 N004 C007 108.6(3) . . ?
C006 N004 C00F 125.9(3) . . ?
C007 N004 C00F 125.5(3) . . ?
C006 N005 C008 109.1(3) . . ?
C006 N005 C00D 125.9(3) . . ?
C008 N005 C00D 125.0(3) . . ?
N005 C006 N004 109.0(3) . . ?
N005 C006 C00E 126.1(3) . . ?
N004 C006 C00E 124.9(4) . . ?
C008 C007 N004 107.2(3) . . ?
C008 C007 C009 122.2(4) . . ?
N004 C007 C009 130.6(4) . . ?
C007 C008 C00B 122.5(4) . . ?
C007 C008 N005 106.1(3) . . ?
C00B C008 N005 131.4(4) . . ?
C00A C009 C007 115.8(4) . . ?
C00A C009 H009 122.1 . . ?
C007 C009 H009 122.1 . . ?
C009 C00A C00C 121.8(4) . . ?
C009 C00A H00A 119.1 . . ?
C00C C00A H00A 119.1 . . ?
C008 C00B C00C 115.8(4) . . ?
C008 C00B H00B 122.1 . . ?
C00C C00B H00B 122.1 . . ?
C00B C00C C00A 121.9(4) . . ?
C00B C00C H00C 119.0 . . ?
C00A C00C H00C 119.0 . . ?
N005 C00D H00D 109.5 . . ?
N005 C00D H00E 109.5 . . ?
H00D C00D H00E 109.5 . . ?
N005 C00D H00F 109.5 . . ?
H00D C00D H00F 109.5 . . ?
H00E C00D H00F 109.5 . . ?
N005 C00D H00D 109.47(4) . 7_575 ?
H00D C00D H00D 140.9 . 7_575 ?
H00E C00D H00D 53.3 . 7_575 ?
H00F C00D H00D 59.2 . 7_575 ?
N005 C00D H00E 109.5(7) . 7_575 ?
H00D C00D H00E 53.3 . 7_575 ?
H00E C00D H00E 59.2 . 7_575 ?
H00F C00D H00E 140.9 . 7_575 ?
H00D C00D H00E 109.5 7_575 7_575 ?
N005 C00D H00F 109.5(7) . 7_575 ?
H00D C00D H00F 59.2 . 7_575 ?
H00E C00D H00F 140.9 . 7_575 ?
H00F C00D H00F 53.3 . 7_575 ?
H00D C00D H00F 109.5 7_575 7_575 ?
H00E C00D H00F 109.5 7_575 7_575 ?
C006 C00E S1 114.37(12) . 7_575 ?
C006 C00E S1 114.37(12) . . ?
S1 C00E S1 131.3(2) 7_575 . ?
N004 C00F H00G 109.5 . . ?
N004 C00F H00H 109.5 . . ?
H00G C00F H00H 109.5 . . ?
N004 C00F H00I 109.5 . . ?
H00G C00F H00I 109.5 . . ?
H00H C00F H00I 109.5 . . ?
N004 C00F H00G 109.5(5) . 7_575 ?
H00G C00F H00G 27.9 . 7_575 ?
H00H C00F H00G 131.0 . 7_575 ?
H00I C00F H00G 84.0 . 7_575 ?
N004 C00F H00H 109.5(10) . 7_575 ?
H00G C00F H00H 131.0 . 7_575 ?
H00H C00F H00H 84.0 . 7_575 ?
H00I C00F H00H 27.9 . 7_575 ?
H00G C00F H00H 109.5 7_575 7_575 ?
N004 C00F H00I 109.5(5) . 7_575 ?
H00G C00F H00I 84.0 . 7_575 ?
H00H C00F H00I 27.9 . 7_575 ?
H00I C00F H00I 131.0 . 7_575 ?
H00G C00F H00I 109.5 7_575 7_575 ?
H00H C00F H00I 109.5 7_575 7_575 ?
Cl03 C00G Cl02 111.1(3) . . ?
Cl03 C00G H00J 109.4 . . ?
Cl02 C00G H00J 109.4 . . ?
Cl03 C00G H00K 109.4 . . ?
Cl02 C00G H00K 109.4 . . ?
H00J C00G H00K 108.0 . . ?

_refine_diff_density_max         0.943
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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_Compound_3b
_database_code_depnum_ccdc_archive 'CCDC 2409884'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H72 N4 Ni S4, 2 (C4 H8 O)'
_chemical_formula_sum            'C64 H88 N4 Ni O2 S4'
_chemical_formula_weight         1132.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.36020(10)
_cell_length_b                   22.0224(2)
_cell_length_c                   13.63690(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.7210(10)
_cell_angle_gamma                90
_cell_volume                     3109.94(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20512
_cell_measurement_theta_min      3.8140
_cell_measurement_theta_max      76.6930

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_coefficient_mu    2.037
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            30670
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.814
_diffrn_reflns_theta_max         76.918
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6379
_reflns_number_gt                5793
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0320P)²+1.5137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6379
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0785
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_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
Ni01 Ni 0.500000 0.500000 0.500000 0.01331(8) Uani 1 2 d S . P . .
S002 S 0.55561(3) 0.42539(2) 0.40542(2) 0.01571(8) Uani 1 1 d . . . . .
S003 S 0.31094(3) 0.47084(2) 0.44334(2) 0.01561(8) Uani 1 1 d . . . . .
O004 O 0.02156(10) 0.18727(5) 0.19866(9) 0.0304(2) Uani 1 1 d . . . . .
N005 N 0.20754(10) 0.35674(5) 0.30706(8) 0.0136(2) Uani 1 1 d . . . . .
N006 N 0.40113(10) 0.32614(5) 0.26900(7) 0.0127(2) Uani 1 1 d . . . . .
C007 C 0.33711(12) 0.36960(6) 0.32158(9) 0.0125(2) Uani 1 1 d . . . . .
C008 C 0.09937(11) 0.39498(6) 0.33082(9) 0.0136(2) Uani 1 1 d . . . . .
C009 C 0.19355(13) 0.30558(6) 0.24801(10) 0.0172(3) Uani 1 1 d . . . . .
H009 H 0.114248 0.287239 0.227507 0.021 Uiso 1 1 calc R U . . .
C00A C 0.31183(13) 0.28675(6) 0.22518(9) 0.0161(3) Uani 1 1 d . . . . .
H00A H 0.331283 0.252489 0.185948 0.019 Uiso 1 1 calc R U . . .
C00B C 0.53822(12) 0.31882(6) 0.25801(9) 0.0143(2) Uani 1 1 d . . . . .
C00C C 0.06083(12) 0.43923(6) 0.26276(9) 0.0162(3) Uani 1 1 d . . . . .
C00D C 0.03572(12) 0.38460(6) 0.41847(10) 0.0168(3) Uani 1 1 d . . . . .
C00E C 0.39224(12) 0.41554(6) 0.37950(9) 0.0137(2) Uani 1 1 d . . . . .
C00F C 0.60088(13) 0.27400(6) 0.31409(10) 0.0186(3) Uani 1 1 d . . . . .
C00G C -0.11546(13) 0.46288(7) 0.36779(11) 0.0229(3) Uani 1 1 d . . . . .
H00G H -0.190916 0.485854 0.379972 0.027 Uiso 1 1 calc R U . . .
C00H C 0.60039(13) 0.35491(6) 0.18927(10) 0.0185(3) Uani 1 1 d . . . . .
C00I C 0.08536(13) 0.33793(7) 0.49244(10) 0.0213(3) Uani 1 1 d . . . . .
H00I H 0.180668 0.334108 0.484569 0.026 Uiso 1 1 calc R U . . .
C00J C -0.04873(13) 0.47297(6) 0.28309(10) 0.0205(3) Uani 1 1 d . . . . .
H00J H -0.078008 0.503322 0.238185 0.025 Uiso 1 1 calc R U . . .
C00K C 0.53270(15) 0.23995(7) 0.39412(10) 0.0245(3) Uani 1 1 d . . . . .
H00K H 0.448753 0.260957 0.404950 0.029 Uiso 1 1 calc R U . . .
C00L C 0.13518(14) 0.45169(7) 0.17050(10) 0.0219(3) Uani 1 1 d . . . . .
H00L H 0.217937 0.428352 0.175238 0.026 Uiso 1 1 calc R U . . .
C00M C -0.07339(13) 0.41964(7) 0.43498(10) 0.0221(3) Uani 1 1 d . . . . .
H00M H -0.119657 0.413749 0.493320 0.027 Uiso 1 1 calc R U . . .
C00N C 0.52930(14) 0.40550(6) 0.13475(10) 0.0224(3) Uani 1 1 d . . . . .
H00N H 0.464681 0.422447 0.180396 0.027 Uiso 1 1 calc R U . . .
C00O C 0.73037(14) 0.34293(7) 0.17521(12) 0.0275(3) Uani 1 1 d . . . . .
H00O H 0.776149 0.366415 0.129290 0.033 Uiso 1 1 calc R U . . .
C00P C 0.73089(14) 0.26357(7) 0.29603(12) 0.0267(3) Uani 1 1 d . . . . .
H00P H 0.776422 0.232844 0.331655 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.79407(14) 0.29732(7) 0.22708(13) 0.0307(4) Uani 1 1 d . . . . .
H00Q H 0.882240 0.289186 0.215048 0.037 Uiso 1 1 calc R U . . .
C00R C 0.06318(16) 0.35685(8) 0.59840(11) 0.0319(4) Uani 1 1 d . . . . .
H00B H 0.100312 0.397212 0.610219 0.048 Uiso 1 1 calc R U . . .
H00C H 0.104733 0.327477 0.643158 0.048 Uiso 1 1 calc R U . . .
H00D H -0.029736 0.357987 0.609802 0.048 Uiso 1 1 calc R U . . .
C00S C -0.08188(16) 0.15584(8) 0.14806(13) 0.0324(4) Uani 1 1 d . . . . .
H00E H -0.055276 0.142094 0.082565 0.039 Uiso 1 1 calc R U . . .
H00F H -0.158815 0.182243 0.140017 0.039 Uiso 1 1 calc R U . . .
C00T C 0.05968(19) 0.42987(8) 0.07947(11) 0.0358(4) Uani 1 1 d . . . . .
H00H H 0.110322 0.437396 0.021145 0.054 Uiso 1 1 calc R U . . .
H00R H -0.022346 0.451920 0.073545 0.054 Uiso 1 1 calc R U . . .
H00S H 0.042544 0.386271 0.085219 0.054 Uiso 1 1 calc R U . . .
C00U C 0.45388(18) 0.38210(7) 0.04407(12) 0.0330(4) Uani 1 1 d . . . . .
H00T H 0.401576 0.415107 0.015559 0.050 Uiso 1 1 calc R U . . .
H00U H 0.397297 0.348722 0.063084 0.050 Uiso 1 1 calc R U . . .
H00V H 0.514514 0.367514 -0.004438 0.050 Uiso 1 1 calc R U . . .
C00V C 0.61876(18) 0.45768(8) 0.10742(13) 0.0368(4) Uani 1 1 d . . . . .
H00W H 0.677611 0.443945 0.057037 0.055 Uiso 1 1 calc R U . . .
H00X H 0.668934 0.470739 0.165724 0.055 Uiso 1 1 calc R U . . .
H00Y H 0.567046 0.491784 0.081972 0.055 Uiso 1 1 calc R U . . .
C00W C 0.50244(18) 0.17441(8) 0.36447(12) 0.0341(4) Uani 1 1 d . . . . .
H00Z H 0.450220 0.174183 0.303344 0.051 Uiso 1 1 calc R U . . .
H010 H 0.454439 0.154607 0.416409 0.051 Uiso 1 1 calc R U . . .
H011 H 0.583272 0.152422 0.354634 0.051 Uiso 1 1 calc R U . . .
C00X C 0.02486(17) 0.08484(8) 0.25400(13) 0.0334(4) Uani 1 1 d . . . . .
H012 H 0.023288 0.076610 0.325322 0.040 Uiso 1 1 calc R U . . .
H013 H 0.057933 0.048506 0.220171 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.02562(19) 0.27545(8) 0.47302(13) 0.0386(4) Uani 1 1 d . . . . .
H014 H 0.045193 0.262256 0.406466 0.058 Uiso 1 1 calc R U . . .
H015 H -0.068184 0.277840 0.479549 0.058 Uiso 1 1 calc R U . . .
H016 H 0.061566 0.246193 0.520612 0.058 Uiso 1 1 calc R U . . .
C00Z C 0.1684(2) 0.51886(9) 0.16165(13) 0.0405(4) Uani 1 1 d . . . . .
H017 H 0.225713 0.524786 0.106558 0.061 Uiso 1 1 calc R U . . .
H018 H 0.211949 0.532664 0.222436 0.061 Uiso 1 1 calc R U . . .
H019 H 0.088999 0.542315 0.150263 0.061 Uiso 1 1 calc R U . . .
C010 C -0.10951(17) 0.10235(8) 0.21348(14) 0.0376(4) Uani 1 1 d . . . . .
H01A H -0.149559 0.068572 0.175556 0.045 Uiso 1 1 calc R U . . .
H01B H -0.167130 0.114037 0.266937 0.045 Uiso 1 1 calc R U . . .
C011 C 0.6116(2) 0.24193(8) 0.49093(12) 0.0406(4) Uani 1 1 d . . . . .
H01C H 0.689350 0.216995 0.485152 0.061 Uiso 1 1 calc R U . . .
H01D H 0.559366 0.226091 0.543935 0.061 Uiso 1 1 calc R U . . .
H01E H 0.636523 0.283955 0.505610 0.061 Uiso 1 1 calc R U . . .
C012 C 0.10701(17) 0.14055(8) 0.23283(15) 0.0387(4) Uani 1 1 d . . . . .
H01F H 0.154449 0.153831 0.293173 0.046 Uiso 1 1 calc R U . . .
H01G H 0.170556 0.130933 0.182310 0.046 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
Ni01 S002 2.1771(3) 3_666 ?
Ni01 S002 2.1771(3) . ?
Ni01 S003 2.1806(3) . ?
Ni01 S003 2.1807(3) 3_666 ?
S002 C00E 1.7322(13) . ?
S003 C00E 1.7304(13) . ?
O004 C012 1.426(2) . ?
O004 C00S 1.4349(18) . ?
N005 C007 1.3804(16) . ?
N005 C009 1.3900(16) . ?
N005 C008 1.4464(16) . ?
N006 C007 1.3778(16) . ?
N006 C00A 1.3902(16) . ?
N006 C00B 1.4416(16) . ?
C007 C00E 1.3952(18) . ?
C008 C00C 1.3957(19) . ?
C008 C00D 1.4011(18) . ?
C009 C00A 1.3391(19) . ?
C009 H009 0.9500 . ?
C00A H00A 0.9500 . ?
C00B C00F 1.3967(19) . ?
C00B C00H 1.4006(19) . ?
C00C C00J 1.3915(19) . ?
C00C C00L 1.5198(18) . ?
C00D C00M 1.3926(19) . ?
C00D C00I 1.5189(19) . ?
C00F C00P 1.396(2) . ?
C00F C00K 1.516(2) . ?
C00G C00J 1.382(2) . ?
C00G C00M 1.383(2) . ?
C00G H00G 0.9500 . ?
C00H C00O 1.391(2) . ?
C00H C00N 1.518(2) . ?
C00I C00R 1.528(2) . ?
C00I C00Y 1.529(2) . ?
C00I H00I 1.0000 . ?
C00J H00J 0.9500 . ?
C00K C00W 1.529(2) . ?
C00K C011 1.532(2) . ?
C00K H00K 1.0000 . ?
C00L C00Z 1.524(2) . ?
C00L C00T 1.525(2) . ?
C00L H00L 1.0000 . ?
C00M H00M 0.9500 . ?
C00N C00V 1.529(2) . ?
C00N C00U 1.532(2) . ?
C00N H00N 1.0000 . ?
C00O C00Q 1.384(2) . ?
C00O H00O 0.9500 . ?
C00P C00Q 1.379(2) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00B 0.9800 . ?
C00R H00C 0.9800 . ?
C00R H00D 0.9800 . ?
C00S C010 1.510(3) . ?
C00S H00E 0.9900 . ?
C00S H00F 0.9900 . ?
C00T H00H 0.9800 . ?
C00T H00R 0.9800 . ?
C00T H00S 0.9800 . ?
C00U H00T 0.9800 . ?
C00U H00U 0.9800 . ?
C00U H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00V H00X 0.9800 . ?
C00V H00Y 0.9800 . ?
C00W H00Z 0.9800 . ?
C00W H010 0.9800 . ?
C00W H011 0.9800 . ?
C00X C012 1.526(2) . ?
C00X C010 1.532(3) . ?
C00X H012 0.9900 . ?
C00X H013 0.9900 . ?
C00Y H014 0.9800 . ?
C00Y H015 0.9800 . ?
C00Y H016 0.9800 . ?
C00Z H017 0.9800 . ?
C00Z H018 0.9800 . ?
C00Z H019 0.9800 . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C012 H01F 0.9900 . ?
C012 H01G 0.9900 . ?

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
S002 Ni01 S002 180.0 3_666 . ?
S002 Ni01 S003 100.448(11) 3_666 . ?
S002 Ni01 S003 79.553(11) . . ?
S002 Ni01 S003 79.550(11) 3_666 3_666 ?
S002 Ni01 S003 100.449(11) . 3_666 ?
S003 Ni01 S003 180.0 . 3_666 ?
C00E S002 Ni01 86.62(4) . . ?
C00E S003 Ni01 86.55(4) . . ?
C012 O004 C00S 104.86(12) . . ?
C007 N005 C009 109.48(10) . . ?
C007 N005 C008 127.24(10) . . ?
C009 N005 C008 122.26(10) . . ?
C007 N006 C00A 109.43(10) . . ?
C007 N006 C00B 128.53(10) . . ?
C00A N006 C00B 122.04(10) . . ?
N006 C007 N005 105.32(10) . . ?
N006 C007 C00E 127.09(11) . . ?
N005 C007 C00E 127.57(11) . . ?
C00C C008 C00D 123.28(12) . . ?
C00C C008 N005 117.75(11) . . ?
C00D C008 N005 118.93(11) . . ?
C00A C009 N005 107.79(11) . . ?
C00A C009 H009 126.1 . . ?
N005 C009 H009 126.1 . . ?
C009 C00A N006 107.98(11) . . ?
C009 C00A H00A 126.0 . . ?
N006 C00A H00A 126.0 . . ?
C00F C00B C00H 123.50(12) . . ?
C00F C00B N006 117.72(11) . . ?
C00H C00B N006 118.72(11) . . ?
C00J C00C C008 117.33(12) . . ?
C00J C00C C00L 120.35(12) . . ?
C008 C00C C00L 122.32(12) . . ?
C00M C00D C008 116.91(12) . . ?
C00M C00D C00I 121.86(12) . . ?
C008 C00D C00I 121.22(12) . . ?
C007 C00E S003 126.72(10) . . ?
C007 C00E S002 125.96(10) . . ?
S003 C00E S002 107.25(7) . . ?
C00P C00F C00B 117.06(13) . . ?
C00P C00F C00K 121.23(13) . . ?
C00B C00F C00K 121.66(12) . . ?
C00J C00G C00M 120.60(13) . . ?
C00J C00G H00G 119.7 . . ?
C00M C00G H00G 119.7 . . ?
C00O C00H C00B 116.81(13) . . ?
C00O C00H C00N 121.96(13) . . ?
C00B C00H C00N 121.21(12) . . ?
C00D C00I C00R 112.71(12) . . ?
C00D C00I C00Y 111.52(12) . . ?
C00R C00I C00Y 109.73(13) . . ?
C00D C00I H00I 107.5 . . ?
C00R C00I H00I 107.5 . . ?
C00Y C00I H00I 107.5 . . ?
C00G C00J C00C 120.81(13) . . ?
C00G C00J H00J 119.6 . . ?
C00C C00J H00J 119.6 . . ?
C00F C00K C00W 111.89(12) . . ?
C00F C00K C011 110.99(14) . . ?
C00W C00K C011 110.77(13) . . ?
C00F C00K H00K 107.7 . . ?
C00W C00K H00K 107.7 . . ?
C011 C00K H00K 107.7 . . ?
C00C C00L C00Z 111.23(12) . . ?
C00C C00L C00T 110.89(12) . . ?
C00Z C00L C00T 110.67(13) . . ?
C00C C00L H00L 108.0 . . ?
C00Z C00L H00L 108.0 . . ?
C00T C00L H00L 108.0 . . ?
C00G C00M C00D 121.04(13) . . ?
C00G C00M H00M 119.5 . . ?
C00D C00M H00M 119.5 . . ?
C00H C00N C00V 112.47(13) . . ?
C00H C00N C00U 112.13(12) . . ?
C00V C00N C00U 110.74(13) . . ?
C00H C00N H00N 107.0 . . ?
C00V C00N H00N 107.0 . . ?
C00U C00N H00N 107.0 . . ?
C00Q C00O C00H 121.05(14) . . ?
C00Q C00O H00O 119.5 . . ?
C00H C00O H00O 119.5 . . ?
C00Q C00P C00F 120.79(14) . . ?
C00Q C00P H00P 119.6 . . ?
C00F C00P H00P 119.6 . . ?
C00P C00Q C00O 120.71(14) . . ?
C00P C00Q H00Q 119.6 . . ?
C00O C00Q H00Q 119.6 . . ?
C00I C00R H00B 109.5 . . ?
C00I C00R H00C 109.5 . . ?
H00B C00R H00C 109.5 . . ?
C00I C00R H00D 109.5 . . ?
H00B C00R H00D 109.5 . . ?
H00C C00R H00D 109.5 . . ?
O004 C00S C010 104.14(13) . . ?
O004 C00S H00E 110.9 . . ?
C010 C00S H00E 110.9 . . ?
O004 C00S H00F 110.9 . . ?
C010 C00S H00F 110.9 . . ?
H00E C00S H00F 108.9 . . ?
C00L C00T H00H 109.5 . . ?
C00L C00T H00R 109.5 . . ?
H00H C00T H00R 109.5 . . ?
C00L C00T H00S 109.5 . . ?
H00H C00T H00S 109.5 . . ?
H00R C00T H00S 109.5 . . ?
C00N C00U H00T 109.5 . . ?
C00N C00U H00U 109.5 . . ?
H00T C00U H00U 109.5 . . ?
C00N C00U H00V 109.5 . . ?
H00T C00U H00V 109.5 . . ?
H00U C00U H00V 109.5 . . ?
C00N C00V H00W 109.5 . . ?
C00N C00V H00X 109.5 . . ?
H00W C00V H00X 109.5 . . ?
C00N C00V H00Y 109.5 . . ?
H00W C00V H00Y 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
C00K C00W H00Z 109.5 . . ?
C00K C00W H010 109.5 . . ?
H00Z C00W H010 109.5 . . ?
C00K C00W H011 109.5 . . ?
H00Z C00W H011 109.5 . . ?
H010 C00W H011 109.5 . . ?
C012 C00X C010 103.62(14) . . ?
C012 C00X H012 111.0 . . ?
C010 C00X H012 111.0 . . ?
C012 C00X H013 111.0 . . ?
C010 C00X H013 111.0 . . ?
H012 C00X H013 109.0 . . ?
C00I C00Y H014 109.5 . . ?
C00I C00Y H015 109.5 . . ?
H014 C00Y H015 109.5 . . ?
C00I C00Y H016 109.5 . . ?
H014 C00Y H016 109.5 . . ?
H015 C00Y H016 109.5 . . ?
C00L C00Z H017 109.5 . . ?
C00L C00Z H018 109.5 . . ?
H017 C00Z H018 109.5 . . ?
C00L C00Z H019 109.5 . . ?
H017 C00Z H019 109.5 . . ?
H018 C00Z H019 109.5 . . ?
C00S C010 C00X 102.89(13) . . ?
C00S C010 H01A 111.2 . . ?
C00X C010 H01A 111.2 . . ?
C00S C010 H01B 111.2 . . ?
C00X C010 H01B 111.2 . . ?
H01A C010 H01B 109.1 . . ?
C00K C011 H01C 109.5 . . ?
C00K C011 H01D 109.5 . . ?
H01C C011 H01D 109.5 . . ?
C00K C011 H01E 109.5 . . ?
H01C C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
O004 C012 C00X 107.31(14) . . ?
O004 C012 H01F 110.3 . . ?
C00X C012 H01F 110.3 . . ?
O004 C012 H01G 110.3 . . ?
C00X C012 H01G 110.3 . . ?
H01F C012 H01G 108.5 . . ?

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_Compound_2a
_database_code_depnum_ccdc_archive 'CCDC 2409886'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H63 N5 Ni S2'
_chemical_formula_sum            'C39 H63 N5 Ni S2'
_chemical_formula_weight         724.77

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.47860(10)
_cell_length_b                   13.86640(10)
_cell_length_c                   19.82980(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.8560(10)
_cell_angle_gamma                90
_cell_volume                     3966.86(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    51418
_cell_measurement_theta_min      3.0690
_cell_measurement_theta_max      77.4380

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.927
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            83291
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.063
_diffrn_reflns_theta_max         77.715
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8420
_reflns_number_gt                7815
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0387P)²+2.1808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8420
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_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
Ni01 Ni 0.71061(2) 0.64335(2) 0.56318(2) 0.01515(7) Uani 1 1 d . . . . .
S002 S 0.76424(2) 0.51802(2) 0.62101(2) 0.01755(8) Uani 1 1 d . . . . .
S003 S 0.61716(2) 0.63834(2) 0.64413(2) 0.02014(8) Uani 1 1 d . . . . .
N004 N 0.55139(8) 0.74306(8) 0.49321(6) 0.0189(2) Uani 1 1 d . . . . .
N005 N 0.81267(8) 0.60207(8) 0.44298(6) 0.0183(2) Uani 1 1 d . . . . .
N006 N 0.90122(8) 0.66389(8) 0.52368(6) 0.0189(2) Uani 1 1 d . . . . .
N007 N 0.72290(7) 0.41613(8) 0.76579(6) 0.0169(2) Uani 1 1 d . . . . .
N008 N 0.65523(8) 0.84407(8) 0.53166(6) 0.0193(2) Uani 1 1 d . . . . .
C009 C 0.81126(9) 0.63910(9) 0.50627(7) 0.0165(2) Uani 1 1 d . . . . .
C00A C 0.68076(9) 0.53880(9) 0.68005(7) 0.0176(2) Uani 1 1 d . . . . .
C00B C 0.63899(9) 0.74782(9) 0.52371(6) 0.0170(2) Uani 1 1 d . . . . .
C00C C 0.66962(9) 0.49508(9) 0.73926(7) 0.0167(2) Uani 1 1 d . . . . .
C00D C 0.88433(9) 0.47372(10) 0.78578(7) 0.0194(3) Uani 1 1 d . . . . .
C00E C 0.97808(10) 0.46103(11) 0.77637(7) 0.0235(3) Uani 1 1 d . . . . .
H00E H 1.021911 0.506914 0.794850 0.028 Uiso 1 1 calc R U . . .
C00F C 0.51367(10) 0.83414(11) 0.48381(8) 0.0247(3) Uani 1 1 d . . . . .
H00F H 0.453376 0.849146 0.463939 0.030 Uiso 1 1 calc R U . . .
C00G C 0.59528(9) 0.52030(10) 0.78736(7) 0.0202(3) Uani 1 1 d . . . . .
C00H C 0.81951(9) 0.40633(9) 0.75667(6) 0.0178(3) Uani 1 1 d . . . . .
C00I C 0.85595(10) 0.56040(10) 0.82577(7) 0.0223(3) Uani 1 1 d . . . . .
H00I H 0.791362 0.548968 0.838240 0.027 Uiso 1 1 calc R U . . .
C00J C 0.93742(9) 0.70558(10) 0.58900(7) 0.0211(3) Uani 1 1 d . . . . .
H00J H 0.883737 0.720359 0.615870 0.025 Uiso 1 1 calc R U . . .
C00K C 0.84984(10) 0.32931(10) 0.71758(7) 0.0204(3) Uani 1 1 d . . . . .
C00L C 0.95696(10) 0.64135(11) 0.47251(7) 0.0237(3) Uani 1 1 d . . . . .
H00L H 1.021919 0.651445 0.473064 0.028 Uiso 1 1 calc R U . . .
C00M C 0.50185(10) 0.65289(10) 0.47359(7) 0.0214(3) Uani 1 1 d . . . . .
H00M H 0.545188 0.597865 0.484553 0.026 Uiso 1 1 calc R U . . .
C00N C 0.78305(10) 0.25878(10) 0.68084(7) 0.0241(3) Uani 1 1 d . . . . .
H00N H 0.718518 0.281224 0.686495 0.029 Uiso 1 1 calc R U . . .
C00O C 0.73198(9) 0.56231(10) 0.40263(7) 0.0205(3) Uani 1 1 d . . . . .
H00O H 0.676601 0.569962 0.429064 0.025 Uiso 1 1 calc R U . . .
C00P C 0.57848(10) 0.89746(10) 0.50812(8) 0.0255(3) Uani 1 1 d . . . . .
H00P H 0.572684 0.965687 0.508959 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.94444(10) 0.31868(11) 0.71096(7) 0.0241(3) Uani 1 1 d . . . . .
H00Q H 0.965323 0.266152 0.685510 0.029 Uiso 1 1 calc R U . . .
C00R C 0.67756(10) 0.36819(10) 0.82149(7) 0.0205(3) Uani 1 1 d . . . . .
C00S C 0.90163(10) 0.60252(11) 0.42203(7) 0.0232(3) Uani 1 1 d . . . . .
H00S H 0.919872 0.579697 0.379981 0.028 Uiso 1 1 calc R U . . .
C00T C 0.61927(10) 0.45121(10) 0.84733(7) 0.0222(3) Uani 1 1 d . . . . .
H00A H 0.654883 0.485769 0.884702 0.027 Uiso 1 1 calc R U . . .
H00B H 0.561824 0.425596 0.864394 0.027 Uiso 1 1 calc R U . . .
C00U C 0.49689(10) 0.50223(11) 0.75454(8) 0.0254(3) Uani 1 1 d . . . . .
H00C H 0.486602 0.541177 0.713350 0.038 Uiso 1 1 calc R U . . .
H00D H 0.451576 0.520205 0.786342 0.038 Uiso 1 1 calc R U . . .
H00G H 0.489716 0.433769 0.742984 0.038 Uiso 1 1 calc R U . . .
C00V C 0.60121(11) 0.62545(11) 0.81181(8) 0.0250(3) Uani 1 1 d . . . . .
H00H H 0.586856 0.668782 0.773300 0.038 Uiso 1 1 calc R U . . .
H00K H 0.663984 0.638745 0.832134 0.038 Uiso 1 1 calc R U . . .
H00R H 0.556581 0.635893 0.845584 0.038 Uiso 1 1 calc R U . . .
C00W C 0.73977(10) 0.88313(10) 0.56814(8) 0.0239(3) Uani 1 1 d . . . . .
H00W H 0.790761 0.835589 0.563419 0.029 Uiso 1 1 calc R U . . .
C00X C 1.00847(10) 0.38316(11) 0.74074(7) 0.0256(3) Uani 1 1 d . . . . .
H00X H 1.072801 0.373983 0.736745 0.031 Uiso 1 1 calc R U . . .
C00Y C 0.85490(11) 0.65234(10) 0.78266(8) 0.0263(3) Uani 1 1 d . . . . .
H00T H 0.916594 0.662985 0.767176 0.039 Uiso 1 1 calc R U . . .
H00U H 0.837872 0.707546 0.809871 0.039 Uiso 1 1 calc R U . . .
H00V H 0.809556 0.645225 0.743395 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.61482(10) 0.28420(11) 0.79501(8) 0.0264(3) Uani 1 1 d . . . . .
H00Y H 0.574940 0.305666 0.755464 0.040 Uiso 1 1 calc R U . . .
H00Z H 0.576274 0.263289 0.830607 0.040 Uiso 1 1 calc R U . . .
H010 H 0.653363 0.230245 0.782138 0.040 Uiso 1 1 calc R U . . .
C010 C 0.74809(10) 0.33089(11) 0.87696(7) 0.0253(3) Uani 1 1 d . . . . .
H01A H 0.785818 0.280219 0.858474 0.038 Uiso 1 1 calc R U . . .
H01B H 0.715463 0.304496 0.914167 0.038 Uiso 1 1 calc R U . . .
H01C H 0.788274 0.384015 0.893865 0.038 Uiso 1 1 calc R U . . .
C011 C 0.98825(11) 0.79971(11) 0.57704(8) 0.0286(3) Uani 1 1 d . . . . .
H01D H 1.042796 0.786232 0.552510 0.043 Uiso 1 1 calc R U . . .
H01E H 1.007881 0.829711 0.620661 0.043 Uiso 1 1 calc R U . . .
H01F H 0.946688 0.843619 0.550272 0.043 Uiso 1 1 calc R U . . .
C012 C 0.99970(11) 0.63352(12) 0.62854(8) 0.0292(3) Uani 1 1 d . . . . .
H01G H 1.051042 0.615543 0.601899 0.044 Uiso 1 1 calc R U . . .
H01H H 0.963796 0.575850 0.637903 0.044 Uiso 1 1 calc R U . . .
H01I H 1.024444 0.662660 0.671340 0.044 Uiso 1 1 calc R U . . .
C013 C 0.79407(12) 0.15720(11) 0.71109(9) 0.0329(3) Uani 1 1 d . . . . .
H01J H 0.744677 0.115451 0.690744 0.049 Uiso 1 1 calc R U . . .
H01K H 0.790094 0.160413 0.760130 0.049 Uiso 1 1 calc R U . . .
H01L H 0.854465 0.130837 0.701722 0.049 Uiso 1 1 calc R U . . .
C014 C 0.91823(12) 0.57529(12) 0.89171(8) 0.0314(3) Uani 1 1 d . . . . .
H01M H 0.981214 0.591309 0.880865 0.047 Uiso 1 1 calc R U . . .
H01N H 0.919605 0.515930 0.918599 0.047 Uiso 1 1 calc R U . . .
H01O H 0.893547 0.628107 0.917674 0.047 Uiso 1 1 calc R U . . .
C015 C 0.47481(11) 0.65108(12) 0.39797(8) 0.0292(3) Uani 1 1 d . . . . .
H01P H 0.530102 0.660929 0.373520 0.044 Uiso 1 1 calc R U . . .
H01Q H 0.429958 0.702577 0.386217 0.044 Uiso 1 1 calc R U . . .
H01R H 0.446906 0.588553 0.385351 0.044 Uiso 1 1 calc R U . . .
C016 C 0.79553(12) 0.25515(11) 0.60479(8) 0.0308(3) Uani 1 1 d . . . . .
H01S H 0.748247 0.212931 0.582179 0.046 Uiso 1 1 calc R U . . .
H01T H 0.857265 0.229964 0.597897 0.046 Uiso 1 1 calc R U . . .
H01U H 0.789034 0.320248 0.585728 0.046 Uiso 1 1 calc R U . . .
C017 C 0.41813(10) 0.63972(12) 0.51413(8) 0.0283(3) Uani 1 1 d . . . . .
H01V H 0.376518 0.695142 0.506663 0.042 Uiso 1 1 calc R U . . .
H01W H 0.438763 0.634923 0.562367 0.042 Uiso 1 1 calc R U . . .
H01X H 0.385179 0.580617 0.499463 0.042 Uiso 1 1 calc R U . . .
C018 C 0.76824(12) 0.97733(11) 0.53698(9) 0.0325(3) Uani 1 1 d . . . . .
H01Y H 0.772067 0.968458 0.488270 0.049 Uiso 1 1 calc R U . . .
H01Z H 0.828879 0.997274 0.558104 0.049 Uiso 1 1 calc R U . . .
H011 H 0.722167 1.027131 0.544446 0.049 Uiso 1 1 calc R U . . .
C019 C 0.74570(11) 0.45572(12) 0.39017(10) 0.0344(4) Uani 1 1 d . . . . .
H012 H 0.688730 0.428494 0.367625 0.052 Uiso 1 1 calc R U . . .
H013 H 0.760471 0.422814 0.433485 0.052 Uiso 1 1 calc R U . . .
H014 H 0.796788 0.446862 0.361351 0.052 Uiso 1 1 calc R U . . .
C01A C 0.71440(11) 0.61840(15) 0.33702(9) 0.0371(4) Uani 1 1 d . . . . .
H015 H 0.768821 0.613695 0.310983 0.056 Uiso 1 1 calc R U . . .
H016 H 0.702742 0.686237 0.347257 0.056 Uiso 1 1 calc R U . . .
H017 H 0.660303 0.591459 0.310468 0.056 Uiso 1 1 calc R U . . .
C01B C 0.72725(14) 0.89296(14) 0.64304(8) 0.0402(4) Uani 1 1 d . . . . .
H018 H 0.677649 0.939358 0.649342 0.060 Uiso 1 1 calc R U . . .
H019 H 0.785189 0.915747 0.666911 0.060 Uiso 1 1 calc R U . . .
H020 H 0.710817 0.830131 0.661239 0.060 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
Ni01 C00B 1.9103(13) . ?
Ni01 C009 1.9180(13) . ?
Ni01 S003 2.1864(4) . ?
Ni01 S002 2.1879(4) . ?
S002 C00A 1.7761(13) . ?
S003 C00A 1.7746(13) . ?
N004 C00B 1.3597(17) . ?
N004 C00F 1.3823(17) . ?
N004 C00M 1.4772(17) . ?
N005 C009 1.3577(17) . ?
N005 C00S 1.3864(17) . ?
N005 C00O 1.4666(17) . ?
N006 C009 1.3631(17) . ?
N006 C00L 1.3846(18) . ?
N006 C00J 1.4738(17) . ?
N007 C00C 1.4148(16) . ?
N007 C00H 1.4320(17) . ?
N007 C00R 1.4884(17) . ?
N008 C00B 1.3621(17) . ?
N008 C00P 1.3832(18) . ?
N008 C00W 1.4715(18) . ?
C00A C00C 1.3432(19) . ?
C00C C00G 1.5376(18) . ?
C00D C00E 1.397(2) . ?
C00D C00H 1.4126(19) . ?
C00D C00I 1.5157(19) . ?
C00E C00X 1.383(2) . ?
C00E H00E 0.9500 . ?
C00F C00P 1.344(2) . ?
C00F H00F 0.9500 . ?
C00G C00U 1.5358(19) . ?
C00G C00V 1.5367(19) . ?
C00G C00T 1.5436(19) . ?
C00H C00K 1.4114(19) . ?
C00I C00Y 1.534(2) . ?
C00I C014 1.538(2) . ?
C00I H00I 1.0000 . ?
C00J C012 1.519(2) . ?
C00J C011 1.527(2) . ?
C00J H00J 1.0000 . ?
C00K C00Q 1.395(2) . ?
C00K C00N 1.518(2) . ?
C00L C00S 1.341(2) . ?
C00L H00L 0.9500 . ?
C00M C015 1.517(2) . ?
C00M C017 1.521(2) . ?
C00M H00M 1.0000 . ?
C00N C013 1.534(2) . ?
C00N C016 1.535(2) . ?
C00N H00N 1.0000 . ?
C00O C019 1.514(2) . ?
C00O C01A 1.519(2) . ?
C00O H00O 1.0000 . ?
C00P H00P 0.9500 . ?
C00Q C00X 1.384(2) . ?
C00Q H00Q 0.9500 . ?
C00R C010 1.5265(19) . ?
C00R C00T 1.541(2) . ?
C00R C00Z 1.5416(19) . ?
C00S H00S 0.9500 . ?
C00T H00A 0.9900 . ?
C00T H00B 0.9900 . ?
C00U H00C 0.9800 . ?
C00U H00D 0.9800 . ?
C00U H00G 0.9800 . ?
C00V H00H 0.9800 . ?
C00V H00K 0.9800 . ?
C00V H00R 0.9800 . ?
C00W C018 1.517(2) . ?
C00W C01B 1.518(2) . ?
C00W H00W 1.0000 . ?
C00X H00X 0.9500 . ?
C00Y H00T 0.9800 . ?
C00Y H00U 0.9800 . ?
C00Y H00V 0.9800 . ?
C00Z H00Y 0.9800 . ?
C00Z H00Z 0.9800 . ?
C00Z H010 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C012 H01I 0.9800 . ?
C013 H01J 0.9800 . ?
C013 H01K 0.9800 . ?
C013 H01L 0.9800 . ?
C014 H01M 0.9800 . ?
C014 H01N 0.9800 . ?
C014 H01O 0.9800 . ?
C015 H01P 0.9800 . ?
C015 H01Q 0.9800 . ?
C015 H01R 0.9800 . ?
C016 H01S 0.9800 . ?
C016 H01T 0.9800 . ?
C016 H01U 0.9800 . ?
C017 H01V 0.9800 . ?
C017 H01W 0.9800 . ?
C017 H01X 0.9800 . ?
C018 H01Y 0.9800 . ?
C018 H01Z 0.9800 . ?
C018 H011 0.9800 . ?
C019 H012 0.9800 . ?
C019 H013 0.9800 . ?
C019 H014 0.9800 . ?
C01A H015 0.9800 . ?
C01A H016 0.9800 . ?
C01A H017 0.9800 . ?
C01B H018 0.9800 . ?
C01B H019 0.9800 . ?
C01B H020 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
C00B Ni01 C009 101.26(5) . . ?
C00B Ni01 S003 88.67(4) . . ?
C009 Ni01 S003 168.30(4) . . ?
C00B Ni01 S002 166.74(4) . . ?
C009 Ni01 S002 91.74(4) . . ?
S003 Ni01 S002 78.706(13) . . ?
C00A S002 Ni01 89.17(4) . . ?
C00A S003 Ni01 89.26(4) . . ?
C00B N004 C00F 111.02(11) . . ?
C00B N004 C00M 124.89(11) . . ?
C00F N004 C00M 124.08(11) . . ?
C009 N005 C00S 111.25(11) . . ?
C009 N005 C00O 124.95(11) . . ?
C00S N005 C00O 123.74(11) . . ?
C009 N006 C00L 111.18(11) . . ?
C009 N006 C00J 125.63(11) . . ?
C00L N006 C00J 123.14(11) . . ?
C00C N007 C00H 122.29(10) . . ?
C00C N007 C00R 111.14(10) . . ?
C00H N007 C00R 123.25(10) . . ?
C00B N008 C00P 111.07(12) . . ?
C00B N008 C00W 123.08(11) . . ?
C00P N008 C00W 125.46(12) . . ?
N005 C009 N006 103.92(11) . . ?
N005 C009 Ni01 128.84(10) . . ?
N006 C009 Ni01 126.91(10) . . ?
C00C C00A S003 127.25(10) . . ?
C00C C00A S002 129.92(10) . . ?
S003 C00A S002 102.74(7) . . ?
N004 C00B N008 104.15(11) . . ?
N004 C00B Ni01 126.80(10) . . ?
N008 C00B Ni01 127.82(10) . . ?
C00A C00C N007 124.91(12) . . ?
C00A C00C C00G 125.56(12) . . ?
N007 C00C C00G 109.49(11) . . ?
C00E C00D C00H 118.78(13) . . ?
C00E C00D C00I 118.64(12) . . ?
C00H C00D C00I 122.57(12) . . ?
C00X C00E C00D 121.44(13) . . ?
C00X C00E H00E 119.3 . . ?
C00D C00E H00E 119.3 . . ?
C00P C00F N004 107.02(12) . . ?
C00P C00F H00F 126.5 . . ?
N004 C00F H00F 126.5 . . ?
C00U C00G C00V 108.28(12) . . ?
C00U C00G C00C 111.90(11) . . ?
C00V C00G C00C 112.84(11) . . ?
C00U C00G C00T 111.42(11) . . ?
C00V C00G C00T 110.05(11) . . ?
C00C C00G C00T 102.30(11) . . ?
C00K C00H C00D 119.88(12) . . ?
C00K C00H N007 119.60(12) . . ?
C00D C00H N007 120.52(12) . . ?
C00D C00I C00Y 110.97(12) . . ?
C00D C00I C014 112.69(12) . . ?
C00Y C00I C014 109.85(12) . . ?
C00D C00I H00I 107.7 . . ?
C00Y C00I H00I 107.7 . . ?
C014 C00I H00I 107.7 . . ?
N006 C00J C012 110.31(11) . . ?
N006 C00J C011 109.81(11) . . ?
C012 C00J C011 111.70(12) . . ?
N006 C00J H00J 108.3 . . ?
C012 C00J H00J 108.3 . . ?
C011 C00J H00J 108.3 . . ?
C00Q C00K C00H 119.03(13) . . ?
C00Q C00K C00N 118.54(13) . . ?
C00H C00K C00N 122.41(12) . . ?
C00S C00L N006 106.81(12) . . ?
C00S C00L H00L 126.6 . . ?
N006 C00L H00L 126.6 . . ?
N004 C00M C015 110.69(12) . . ?
N004 C00M C017 110.68(11) . . ?
C015 C00M C017 111.70(12) . . ?
N004 C00M H00M 107.9 . . ?
C015 C00M H00M 107.9 . . ?
C017 C00M H00M 107.9 . . ?
C00K C00N C013 111.29(12) . . ?
C00K C00N C016 111.69(12) . . ?
C013 C00N C016 109.70(12) . . ?
C00K C00N H00N 108.0 . . ?
C013 C00N H00N 108.0 . . ?
C016 C00N H00N 108.0 . . ?
N005 C00O C019 110.27(12) . . ?
N005 C00O C01A 110.05(12) . . ?
C019 C00O C01A 112.02(14) . . ?
N005 C00O H00O 108.1 . . ?
C019 C00O H00O 108.1 . . ?
C01A C00O H00O 108.1 . . ?
C00F C00P N008 106.73(12) . . ?
C00F C00P H00P 126.6 . . ?
N008 C00P H00P 126.6 . . ?
C00X C00Q C00K 121.29(13) . . ?
C00X C00Q H00Q 119.4 . . ?
C00K C00Q H00Q 119.4 . . ?
N007 C00R C010 112.08(11) . . ?
N007 C00R C00T 101.62(10) . . ?
C010 C00R C00T 111.43(12) . . ?
N007 C00R C00Z 111.65(11) . . ?
C010 C00R C00Z 109.17(11) . . ?
C00T C00R C00Z 110.74(12) . . ?
C00L C00S N005 106.83(12) . . ?
C00L C00S H00S 126.6 . . ?
N005 C00S H00S 126.6 . . ?
C00R C00T C00G 107.54(11) . . ?
C00R C00T H00A 110.2 . . ?
C00G C00T H00A 110.2 . . ?
C00R C00T H00B 110.2 . . ?
C00G C00T H00B 110.2 . . ?
H00A C00T H00B 108.5 . . ?
C00G C00U H00C 109.5 . . ?
C00G C00U H00D 109.5 . . ?
H00C C00U H00D 109.5 . . ?
C00G C00U H00G 109.5 . . ?
H00C C00U H00G 109.5 . . ?
H00D C00U H00G 109.5 . . ?
C00G C00V H00H 109.5 . . ?
C00G C00V H00K 109.5 . . ?
H00H C00V H00K 109.5 . . ?
C00G C00V H00R 109.5 . . ?
H00H C00V H00R 109.5 . . ?
H00K C00V H00R 109.5 . . ?
N008 C00W C018 111.10(12) . . ?
N008 C00W C01B 110.54(13) . . ?
C018 C00W C01B 112.36(13) . . ?
N008 C00W H00W 107.5 . . ?
C018 C00W H00W 107.5 . . ?
C01B C00W H00W 107.5 . . ?
C00E C00X C00Q 119.47(13) . . ?
C00E C00X H00X 120.3 . . ?
C00Q C00X H00X 120.3 . . ?
C00I C00Y H00T 109.5 . . ?
C00I C00Y H00U 109.5 . . ?
H00T C00Y H00U 109.5 . . ?
C00I C00Y H00V 109.5 . . ?
H00T C00Y H00V 109.5 . . ?
H00U C00Y H00V 109.5 . . ?
C00R C00Z H00Y 109.5 . . ?
C00R C00Z H00Z 109.5 . . ?
H00Y C00Z H00Z 109.5 . . ?
C00R C00Z H010 109.5 . . ?
H00Y C00Z H010 109.5 . . ?
H00Z C00Z H010 109.5 . . ?
C00R C010 H01A 109.5 . . ?
C00R C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00R C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00J C011 H01D 109.5 . . ?
C00J C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
C00J C011 H01F 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00J C012 H01G 109.5 . . ?
C00J C012 H01H 109.5 . . ?
H01G C012 H01H 109.5 . . ?
C00J C012 H01I 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C00N C013 H01J 109.5 . . ?
C00N C013 H01K 109.5 . . ?
H01J C013 H01K 109.5 . . ?
C00N C013 H01L 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
C00I C014 H01M 109.5 . . ?
C00I C014 H01N 109.5 . . ?
H01M C014 H01N 109.5 . . ?
C00I C014 H01O 109.5 . . ?
H01M C014 H01O 109.5 . . ?
H01N C014 H01O 109.5 . . ?
C00M C015 H01P 109.5 . . ?
C00M C015 H01Q 109.5 . . ?
H01P C015 H01Q 109.5 . . ?
C00M C015 H01R 109.5 . . ?
H01P C015 H01R 109.5 . . ?
H01Q C015 H01R 109.5 . . ?
C00N C016 H01S 109.5 . . ?
C00N C016 H01T 109.5 . . ?
H01S C016 H01T 109.5 . . ?
C00N C016 H01U 109.5 . . ?
H01S C016 H01U 109.5 . . ?
H01T C016 H01U 109.5 . . ?
C00M C017 H01V 109.5 . . ?
C00M C017 H01W 109.5 . . ?
H01V C017 H01W 109.5 . . ?
C00M C017 H01X 109.5 . . ?
H01V C017 H01X 109.5 . . ?
H01W C017 H01X 109.5 . . ?
C00W C018 H01Y 109.5 . . ?
C00W C018 H01Z 109.5 . . ?
H01Y C018 H01Z 109.5 . . ?
C00W C018 H011 109.5 . . ?
H01Y C018 H011 109.5 . . ?
H01Z C018 H011 109.5 . . ?
C00O C019 H012 109.5 . . ?
C00O C019 H013 109.5 . . ?
H012 C019 H013 109.5 . . ?
C00O C019 H014 109.5 . . ?
H012 C019 H014 109.5 . . ?
H013 C019 H014 109.5 . . ?
C00O C01A H015 109.5 . . ?
C00O C01A H016 109.5 . . ?
H015 C01A H016 109.5 . . ?
C00O C01A H017 109.5 . . ?
H015 C01A H017 109.5 . . ?
H016 C01A H017 109.5 . . ?
C00W C01B H018 109.5 . . ?
C00W C01B H019 109.5 . . ?
H018 C01B H019 109.5 . . ?
C00W C01B H020 109.5 . . ?
H018 C01B H020 109.5 . . ?
H019 C01B H020 109.5 . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_Compound_1e
_database_code_depnum_ccdc_archive 'CCDC 2409878'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H18 N2 S2'
_chemical_formula_sum            'C14 H18 N2 S2'
_chemical_formula_weight         278.42

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

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

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

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

_cell_length_a                   11.83520(10)
_cell_length_b                   8.48740(10)
_cell_length_c                   15.0477(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.1900(10)
_cell_angle_gamma                90
_cell_volume                     1444.02(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16265
_cell_measurement_theta_min      5.6520
_cell_measurement_theta_max      76.4780

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.201
_shelx_estimated_absorpt_T_min   0.490
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            25991
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.200
_diffrn_reflns_theta_max         76.722
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2991
_reflns_number_gt                2823
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0353P)²+1.4552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2991
_refine_ls_number_parameters     167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.001
_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
S001 S 0.53850(4) 0.34667(5) 0.85092(3) 0.02178(13) Uani 1 1 d . . . . .
S002 S 0.51738(4) 0.18197(5) 0.66683(3) 0.02063(13) Uani 1 1 d . . . . .
N003 N 0.48635(12) 0.58712(17) 0.65300(10) 0.0150(3) Uani 1 1 d . . . . .
N004 N 0.31711(12) 0.48051(17) 0.65327(10) 0.0151(3) Uani 1 1 d . . . . .
C005 C 0.43513(15) 0.4652(2) 0.68216(11) 0.0149(3) Uani 1 1 d . . . . .
C006 C 0.39709(15) 0.6856(2) 0.59946(12) 0.0157(3) Uani 1 1 d . . . . .
C007 C 0.23400(15) 0.3639(2) 0.67317(12) 0.0167(3) Uani 1 1 d . . . . .
H007 H 0.281892 0.283700 0.714341 0.020 Uiso 1 1 calc R U . . .
C008 C 0.28967(15) 0.6184(2) 0.59985(11) 0.0160(3) Uani 1 1 d . . . . .
C009 C 0.61682(14) 0.6093(2) 0.67654(12) 0.0172(3) Uani 1 1 d . . . . .
H009 H 0.653975 0.523490 0.718618 0.021 Uiso 1 1 calc R U . . .
C00A C 0.18196(16) 0.6866(2) 0.55194(12) 0.0194(4) Uani 1 1 d . . . . .
H00A H 0.110380 0.642381 0.552754 0.023 Uiso 1 1 calc R U . . .
C00B C 0.40126(16) 0.8229(2) 0.54994(12) 0.0183(4) Uani 1 1 d . . . . .
H00B H 0.472821 0.867410 0.549317 0.022 Uiso 1 1 calc R U . . .
C00C C 0.29401(17) 0.8903(2) 0.50156(13) 0.0214(4) Uani 1 1 d . . . . .
H00C H 0.293552 0.981776 0.467441 0.026 Uiso 1 1 calc R U . . .
C00D C 0.49917(14) 0.3283(2) 0.73529(12) 0.0163(3) Uani 1 1 d . . . . .
C00E C 0.18643(17) 0.8236(2) 0.50297(13) 0.0226(4) Uani 1 1 d . . . . .
H00E H 0.116116 0.872398 0.470204 0.027 Uiso 1 1 calc R U . . .
C00F C 0.15679(17) 0.4414(2) 0.72561(13) 0.0226(4) Uani 1 1 d . . . . .
H00D H 0.110530 0.523448 0.688022 0.034 Uiso 1 1 calc R U . . .
H00F H 0.206057 0.485588 0.782654 0.034 Uiso 1 1 calc R U . . .
H00G H 0.105078 0.364055 0.739236 0.034 Uiso 1 1 calc R U . . .
C00G C 0.65673(17) 0.5935(3) 0.58984(14) 0.0265(4) Uani 1 1 d . . . . .
H00H H 0.636975 0.490353 0.563659 0.040 Uiso 1 1 calc R U . . .
H00I H 0.740759 0.608526 0.605944 0.040 Uiso 1 1 calc R U . . .
H00J H 0.617680 0.671559 0.545130 0.040 Uiso 1 1 calc R U . . .
C00H C 0.65329(17) 0.7630(2) 0.72950(14) 0.0246(4) Uani 1 1 d . . . . .
H00K H 0.738005 0.770075 0.750647 0.037 Uiso 1 1 calc R U . . .
H00L H 0.622985 0.765628 0.782033 0.037 Uiso 1 1 calc R U . . .
H00M H 0.621845 0.850314 0.689187 0.037 Uiso 1 1 calc R U . . .
C00I C 0.16503(17) 0.2811(2) 0.58423(13) 0.0253(4) Uani 1 1 d . . . . .
H00N H 0.115311 0.355970 0.542789 0.038 Uiso 1 1 calc R U . . .
H00O H 0.117000 0.199682 0.598690 0.038 Uiso 1 1 calc R U . . .
H00P H 0.219170 0.235456 0.554963 0.038 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
S001 C00D 1.6702(18) . ?
S002 C00D 1.6677(18) . ?
N003 C005 1.337(2) . ?
N003 C006 1.400(2) . ?
N003 C009 1.491(2) . ?
N004 C005 1.341(2) . ?
N004 C008 1.402(2) . ?
N004 C007 1.487(2) . ?
C005 C00D 1.485(2) . ?
C006 C00B 1.391(2) . ?
C006 C008 1.395(2) . ?
C007 C00I 1.518(2) . ?
C007 C00F 1.522(2) . ?
C007 H007 0.9800 . ?
C008 C00A 1.392(2) . ?
C009 C00G 1.519(2) . ?
C009 C00H 1.523(2) . ?
C009 H009 0.9800 . ?
C00A C00E 1.386(3) . ?
C00A H00A 0.9300 . ?
C00B C00C 1.387(3) . ?
C00B H00B 0.9300 . ?
C00C C00E 1.399(3) . ?
C00C H00C 0.9300 . ?
C00E H00E 0.9300 . ?
C00F H00D 0.9600 . ?
C00F H00F 0.9600 . ?
C00F H00G 0.9600 . ?
C00G H00H 0.9600 . ?
C00G H00I 0.9600 . ?
C00G H00J 0.9600 . ?
C00H H00K 0.9600 . ?
C00H H00L 0.9600 . ?
C00H H00M 0.9600 . ?
C00I H00N 0.9600 . ?
C00I H00O 0.9600 . ?
C00I H00P 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
C005 N003 C006 108.23(14) . . ?
C005 N003 C009 123.92(14) . . ?
C006 N003 C009 127.85(14) . . ?
C005 N004 C008 108.02(14) . . ?
C005 N004 C007 123.90(14) . . ?
C008 N004 C007 128.03(14) . . ?
N003 C005 N004 110.38(15) . . ?
N003 C005 C00D 124.99(15) . . ?
N004 C005 C00D 124.57(15) . . ?
C00B C006 C008 121.42(16) . . ?
C00B C006 N003 131.89(16) . . ?
C008 C006 N003 106.66(15) . . ?
N004 C007 C00I 110.22(14) . . ?
N004 C007 C00F 110.53(14) . . ?
C00I C007 C00F 114.09(15) . . ?
N004 C007 H007 107.2 . . ?
C00I C007 H007 107.2 . . ?
C00F C007 H007 107.2 . . ?
C00A C008 C006 121.59(16) . . ?
C00A C008 N004 131.73(16) . . ?
C006 C008 N004 106.67(14) . . ?
N003 C009 C00G 110.36(14) . . ?
N003 C009 C00H 110.24(14) . . ?
C00G C009 C00H 114.40(16) . . ?
N003 C009 H009 107.2 . . ?
C00G C009 H009 107.2 . . ?
C00H C009 H009 107.2 . . ?
C00E C00A C008 116.84(17) . . ?
C00E C00A H00A 121.6 . . ?
C008 C00A H00A 121.6 . . ?
C00C C00B C006 117.05(17) . . ?
C00C C00B H00B 121.5 . . ?
C006 C00B H00B 121.5 . . ?
C00B C00C C00E 121.39(17) . . ?
C00B C00C H00C 119.3 . . ?
C00E C00C H00C 119.3 . . ?
C005 C00D S002 112.86(13) . . ?
C005 C00D S001 115.38(13) . . ?
S002 C00D S001 131.76(11) . . ?
C00A C00E C00C 121.70(17) . . ?
C00A C00E H00E 119.1 . . ?
C00C C00E H00E 119.1 . . ?
C007 C00F H00D 109.5 . . ?
C007 C00F H00F 109.5 . . ?
H00D C00F H00F 109.5 . . ?
C007 C00F H00G 109.5 . . ?
H00D C00F H00G 109.5 . . ?
H00F C00F H00G 109.5 . . ?
C009 C00G H00H 109.5 . . ?
C009 C00G H00I 109.5 . . ?
H00H C00G H00I 109.5 . . ?
C009 C00G H00J 109.5 . . ?
H00H C00G H00J 109.5 . . ?
H00I C00G H00J 109.5 . . ?
C009 C00H H00K 109.5 . . ?
C009 C00H H00L 109.5 . . ?
H00K C00H H00L 109.5 . . ?
C009 C00H H00M 109.5 . . ?
H00K C00H H00M 109.5 . . ?
H00L C00H H00M 109.5 . . ?
C007 C00I H00N 109.5 . . ?
C007 C00I H00O 109.5 . . ?
H00N C00I H00O 109.5 . . ?
C007 C00I H00P 109.5 . . ?
H00N C00I H00P 109.5 . . ?
H00O C00I H00P 109.5 . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_Compound_2c
_database_code_depnum_ccdc_archive 'CCDC 2409883'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H56 N6 Ni S2, C4 H10 O'
_chemical_formula_sum            'C44 H66 N6 Ni O S2'
_chemical_formula_weight         817.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   12.6464(2)
_cell_length_b                   14.4357(2)
_cell_length_c                   24.9817(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4560.65(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13055
_cell_measurement_theta_min      3.5380
_cell_measurement_theta_max      76.2630

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140

_shelx_estimated_absorpt_T_min   0.612
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            23671
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.536
_diffrn_reflns_theta_max         76.962
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.914
_reflns_number_total             8444
_reflns_number_gt                7764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.642
_reflns_Friedel_fraction_max     0.768
_reflns_Friedel_fraction_full    0.819

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

_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0348P)²+0.7084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2916 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8444
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_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
Ni01 Ni 0.62763(3) 0.51570(3) 0.24619(2) 0.01698(10) Uani 1 1 d . . . . .
S002 S 0.74543(5) 0.61681(4) 0.27313(2) 0.01965(13) Uani 1 1 d . . . . .
S003 S 0.64379(5) 0.47698(5) 0.33016(2) 0.02260(14) Uani 1 1 d . . . . .
O004 O 0.16743(16) 0.49065(16) 0.44788(8) 0.0350(5) Uani 1 1 d . . . . .
N005 N 0.53085(18) 0.34720(16) 0.20139(8) 0.0212(5) Uani 1 1 d . . . . .
N006 N 0.55328(18) 0.60501(16) 0.14708(8) 0.0221(5) Uani 1 1 d . . . . .
N007 N 0.42706(16) 0.40961(14) 0.25875(8) 0.0205(4) Uani 1 1 d . . . . .
N008 N 0.86241(19) 0.66489(17) 0.38979(9) 0.0249(5) Uani 1 1 d . . . . .
N009 N 0.77637(18) 0.55186(17) 0.43402(8) 0.0248(5) Uani 1 1 d . . . . .
N00A N 0.71642(17) 0.56462(17) 0.13986(9) 0.0225(5) Uani 1 1 d . . . . .
C00B C 0.6216(2) 0.32838(19) 0.16641(10) 0.0254(6) Uani 1 1 d . . . . .
H00B H 0.678548 0.373873 0.175370 0.031 Uiso 1 1 calc R U . . .
C00C C 0.6855(2) 0.4093(2) 0.45777(11) 0.0248(6) Uani 1 1 d . . . . .
C00D C 0.5234(2) 0.42167(17) 0.23460(10) 0.0181(5) Uani 1 1 d . . . . .
C00E C 0.7858(2) 0.59388(19) 0.38295(10) 0.0207(5) Uani 1 1 d . . . . .
C00F C 0.7347(2) 0.56968(18) 0.33825(10) 0.0198(5) Uani 1 1 d . . . . .
C00G C 0.5952(2) 0.3647(2) 0.47631(11) 0.0291(6) Uani 1 1 d . . . . .
H00G H 0.596606 0.299380 0.480994 0.035 Uiso 1 1 calc R U . . .
C00H C 0.6831(2) 0.5050(2) 0.45223(10) 0.0214(5) Uani 1 1 d . . . . .
C00I C 0.9244(2) 0.7030(2) 0.34747(11) 0.0228(6) Uani 1 1 d . . . . .
C00J C 0.6884(2) 0.6080(2) 0.09268(11) 0.0296(6) Uani 1 1 d . . . . .
H00J H 0.733015 0.618024 0.062647 0.036 Uiso 1 1 calc R U . . .
C00K C 0.4429(2) 0.2906(2) 0.20490(11) 0.0261(6) Uani 1 1 d . . . . .
H00K H 0.430802 0.234879 0.185582 0.031 Uiso 1 1 calc R U . . .
C00L C 0.3808(2) 0.46947(19) 0.30012(11) 0.0240(5) Uani 1 1 d . . . . .
H00L H 0.428411 0.524090 0.305228 0.029 Uiso 1 1 calc R U . . .
C00M C 0.5915(2) 0.5558(2) 0.46345(11) 0.0258(6) Uani 1 1 d . . . . .
C00N C 0.3784(2) 0.32948(19) 0.24076(11) 0.0256(6) Uani 1 1 d . . . . .
H00N H 0.311495 0.306482 0.251866 0.031 Uiso 1 1 calc R U . . .
C00O C 0.5872(2) 0.6332(2) 0.09693(11) 0.0295(6) Uani 1 1 d . . . . .
H00O H 0.546287 0.664399 0.070629 0.035 Uiso 1 1 calc R U . . .
C00P C 0.9922(2) 0.64581(19) 0.31830(11) 0.0245(6) Uani 1 1 d . . . . .
C00Q C 0.6325(2) 0.56219(17) 0.17432(10) 0.0197(5) Uani 1 1 d . . . . .
C00R C 0.5029(2) 0.5079(2) 0.48153(10) 0.0287(6) Uani 1 1 d . . . . .
H00R H 0.440356 0.541491 0.489576 0.034 Uiso 1 1 calc R U . . .
C00S C 0.6647(3) 0.2317(2) 0.17644(13) 0.0369(7) Uani 1 1 d . . . . .
H00A H 0.613078 0.185646 0.164228 0.055 Uiso 1 1 calc R U . . .
H00C H 0.677612 0.223422 0.214824 0.055 Uiso 1 1 calc R U . . .
H00D H 0.731040 0.223634 0.156754 0.055 Uiso 1 1 calc R U . . .
C00T C 0.3683(3) 0.5581(2) 0.13786(12) 0.0352(7) Uani 1 1 d . . . . .
H00E H 0.368304 0.575145 0.099890 0.053 Uiso 1 1 calc R U . . .
H00F H 0.297167 0.566425 0.152630 0.053 Uiso 1 1 calc R U . . .
H00H H 0.389633 0.493169 0.141642 0.053 Uiso 1 1 calc R U . . .
C00U C 0.4457(2) 0.6195(2) 0.16801(11) 0.0235(5) Uani 1 1 d . . . . .
H00U H 0.445171 0.600126 0.206431 0.028 Uiso 1 1 calc R U . . .
C00V C 0.5033(2) 0.4128(2) 0.48815(11) 0.0310(7) Uani 1 1 d . . . . .
C00W C 1.0507(2) 0.6844(2) 0.27682(12) 0.0300(6) Uani 1 1 d . . . . .
H00W H 1.096507 0.645640 0.256662 0.036 Uiso 1 1 calc R U . . .
C00X C 0.4159(2) 0.7211(2) 0.16561(12) 0.0316(7) Uani 1 1 d . . . . .
H00I H 0.416981 0.742141 0.128311 0.047 Uiso 1 1 calc R U . . .
H00M H 0.466654 0.757443 0.186562 0.047 Uiso 1 1 calc R U . . .
H00P H 0.344782 0.729554 0.180417 0.047 Uiso 1 1 calc R U . . .
C00Y C 1.0442(2) 0.7777(2) 0.26393(12) 0.0339(7) Uani 1 1 d . . . . .
C00Z C 0.9158(2) 0.7973(2) 0.33569(12) 0.0284(6) Uani 1 1 d . . . . .
C010 C 0.8436(2) 0.5986(2) 0.46969(11) 0.0330(7) Uani 1 1 d . . . . .
H010 H 0.850393 0.585819 0.506833 0.040 Uiso 1 1 calc R U . . .
C011 C 1.0009(2) 0.5444(2) 0.33165(14) 0.0332(7) Uani 1 1 d . . . . .
H01A H 0.932182 0.514441 0.326237 0.050 Uiso 1 1 calc R U . . .
H01B H 1.022532 0.537308 0.369099 0.050 Uiso 1 1 calc R U . . .
H01C H 1.053666 0.515406 0.308312 0.050 Uiso 1 1 calc R U . . .
C012 C 0.3730(3) 0.4178(2) 0.35315(11) 0.0323(6) Uani 1 1 d . . . . .
H01D H 0.330978 0.361403 0.348246 0.048 Uiso 1 1 calc R U . . .
H01E H 0.338846 0.457604 0.379831 0.048 Uiso 1 1 calc R U . . .
H01F H 0.444057 0.401225 0.365491 0.048 Uiso 1 1 calc R U . . .
C013 C 0.7820(3) 0.3548(2) 0.44210(13) 0.0371(7) Uani 1 1 d . . . . .
H01G H 0.796289 0.363841 0.403897 0.056 Uiso 1 1 calc R U . . .
H01H H 0.769818 0.288882 0.449151 0.056 Uiso 1 1 calc R U . . .
H01I H 0.842850 0.376169 0.463035 0.056 Uiso 1 1 calc R U . . .
C014 C 0.8960(2) 0.6636(2) 0.44316(11) 0.0314(7) Uani 1 1 d . . . . .
H014 H 0.948321 0.703211 0.458071 0.038 Uiso 1 1 calc R U . . .
C015 C 0.8420(3) 0.8585(2) 0.36709(15) 0.0401(8) Uani 1 1 d . . . . .
H01J H 0.835844 0.918732 0.349288 0.060 Uiso 1 1 calc R U . . .
H01K H 0.869999 0.867249 0.403322 0.060 Uiso 1 1 calc R U . . .
H01L H 0.772176 0.829281 0.369116 0.060 Uiso 1 1 calc R U . . .
C016 C 0.8234(2) 0.5281(2) 0.15091(11) 0.0289(6) Uani 1 1 d . . . . .
H016 H 0.822188 0.497211 0.186727 0.035 Uiso 1 1 calc R U . . .
C017 C 0.5902(3) 0.3433(2) 0.10828(11) 0.0345(7) Uani 1 1 d . . . . .
H01M H 0.649596 0.326738 0.084954 0.052 Uiso 1 1 calc R U . . .
H01N H 0.571787 0.408569 0.102738 0.052 Uiso 1 1 calc R U . . .
H01O H 0.529127 0.304332 0.099683 0.052 Uiso 1 1 calc R U . . .
C018 C 0.1777(3) 0.5627(3) 0.48627(14) 0.0410(8) Uani 1 1 d . . . . .
H01P H 0.221305 0.541411 0.516811 0.049 Uiso 1 1 calc R U . . .
H01Q H 0.107230 0.580774 0.499983 0.049 Uiso 1 1 calc R U . . .
C019 C 0.8539(3) 0.4562(2) 0.10917(12) 0.0372(7) Uani 1 1 d . . . . .
H01R H 0.856984 0.485433 0.073809 0.056 Uiso 1 1 calc R U . . .
H01S H 0.801107 0.406489 0.108774 0.056 Uiso 1 1 calc R U . . .
H01T H 0.923356 0.430215 0.118043 0.056 Uiso 1 1 calc R U . . .
C01A C 0.9026(2) 0.6069(3) 0.15307(13) 0.0382(8) Uani 1 1 d . . . . .
H01U H 0.906815 0.636725 0.117907 0.057 Uiso 1 1 calc R U . . .
H01V H 0.972308 0.582433 0.162854 0.057 Uiso 1 1 calc R U . . .
H01W H 0.880007 0.652328 0.179860 0.057 Uiso 1 1 calc R U . . .
C01B C 0.2732(2) 0.5045(2) 0.28166(13) 0.0330(7) Uani 1 1 d . . . . .
H01X H 0.281199 0.537962 0.247762 0.050 Uiso 1 1 calc R U . . .
H01Y H 0.243866 0.546267 0.308783 0.050 Uiso 1 1 calc R U . . .
H01Z H 0.225383 0.451841 0.276551 0.050 Uiso 1 1 calc R U . . .
C01C C 0.9768(2) 0.8329(2) 0.29403(13) 0.0334(7) Uani 1 1 d . . . . .
H011 H 0.972096 0.897045 0.285957 0.040 Uiso 1 1 calc R U . . .
C01D C 0.5889(3) 0.6586(2) 0.45519(15) 0.0394(8) Uani 1 1 d . . . . .
H012 H 0.597254 0.672417 0.417021 0.059 Uiso 1 1 calc R U . . .
H013 H 0.646692 0.687409 0.475350 0.059 Uiso 1 1 calc R U . . .
H015 H 0.521120 0.683157 0.467812 0.059 Uiso 1 1 calc R U . . .
C01E C 0.1025(3) 0.4171(2) 0.46554(14) 0.0398(8) Uani 1 1 d . . . . .
H017 H 0.030132 0.440135 0.472748 0.048 Uiso 1 1 calc R U . . .
H018 H 0.131167 0.390593 0.499081 0.048 Uiso 1 1 calc R U . . .
C01F C 0.0993(3) 0.3439(2) 0.42269(14) 0.0447(8) Uani 1 1 d . . . . .
H019 H 0.073625 0.371254 0.389219 0.067 Uiso 1 1 calc R U . . .
H020 H 0.051676 0.293894 0.433738 0.067 Uiso 1 1 calc R U . . .
H021 H 0.170541 0.318949 0.417205 0.067 Uiso 1 1 calc R U . . .
C01G C 1.1081(3) 0.8168(3) 0.21824(16) 0.0515(10) Uani 1 1 d . . . . .
H022 H 1.060348 0.836879 0.189595 0.077 Uiso 1 1 calc R U . . .
H023 H 1.156011 0.769041 0.204492 0.077 Uiso 1 1 calc R U . . .
H024 H 1.149395 0.869851 0.230932 0.077 Uiso 1 1 calc R U . . .
C01H C 0.2297(3) 0.6436(2) 0.45920(15) 0.0447(8) Uani 1 1 d . . . . .
H025 H 0.294627 0.622898 0.441448 0.067 Uiso 1 1 calc R U . . .
H026 H 0.247023 0.690917 0.485923 0.067 Uiso 1 1 calc R U . . .
H027 H 0.181332 0.669817 0.432546 0.067 Uiso 1 1 calc R U . . .
C01I C 0.4050(3) 0.3626(3) 0.50710(15) 0.0481(9) Uani 1 1 d . . . . .
H028 H 0.343596 0.384703 0.486828 0.072 Uiso 1 1 calc R U . . .
H029 H 0.394106 0.374884 0.545289 0.072 Uiso 1 1 calc R U . . .
H02A H 0.413606 0.295886 0.501444 0.072 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
Ni01 C00D 1.914(3) . ?
Ni01 C00Q 1.918(2) . ?
Ni01 S003 2.1804(7) . ?
Ni01 S002 2.1915(7) . ?
S002 C00F 1.769(3) . ?
S003 C00F 1.776(3) . ?
O004 C01E 1.413(4) . ?
O004 C018 1.420(4) . ?
N005 C00D 1.361(3) . ?
N005 C00K 1.383(4) . ?
N005 C00B 1.468(3) . ?
N006 C00Q 1.360(3) . ?
N006 C00O 1.385(4) . ?
N006 C00U 1.472(3) . ?
N007 C00D 1.370(3) . ?
N007 C00N 1.385(3) . ?
N007 C00L 1.469(3) . ?
N008 C014 1.399(4) . ?
N008 C00E 1.421(3) . ?
N008 C00I 1.427(4) . ?
N009 C010 1.405(4) . ?
N009 C00E 1.418(3) . ?
N009 C00H 1.434(3) . ?
N00A C00Q 1.367(3) . ?
N00A C00J 1.381(4) . ?
N00A C016 1.478(4) . ?
C00B C00S 1.519(4) . ?
C00B C017 1.521(4) . ?
C00B H00B 1.0000 . ?
C00C C00H 1.389(4) . ?
C00C C00G 1.390(4) . ?
C00C C013 1.504(4) . ?
C00E C00F 1.336(4) . ?
C00G C00V 1.386(4) . ?
C00G H00G 0.9500 . ?
C00H C00M 1.399(4) . ?
C00I C00P 1.395(4) . ?
C00I C00Z 1.398(4) . ?
C00J C00O 1.335(4) . ?
C00J H00J 0.9500 . ?
C00K C00N 1.336(4) . ?
C00K H00K 0.9500 . ?
C00L C012 1.523(4) . ?
C00L C01B 1.523(4) . ?
C00L H00L 1.0000 . ?
C00M C00R 1.392(4) . ?
C00M C01D 1.498(4) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P C00W 1.390(4) . ?
C00P C011 1.506(4) . ?
C00R C00V 1.383(5) . ?
C00R H00R 0.9500 . ?
C00S H00A 0.9800 . ?
C00S H00C 0.9800 . ?
C00S H00D 0.9800 . ?
C00T C00U 1.520(4) . ?
C00T H00E 0.9800 . ?
C00T H00F 0.9800 . ?
C00T H00H 0.9800 . ?
C00U C00X 1.516(4) . ?
C00U H00U 1.0000 . ?
C00V C01I 1.514(4) . ?
C00W C00Y 1.387(4) . ?
C00W H00W 0.9500 . ?
C00X H00I 0.9800 . ?
C00X H00M 0.9800 . ?
C00X H00P 0.9800 . ?
C00Y C01C 1.388(5) . ?
C00Y C01G 1.508(5) . ?
C00Z C01C 1.393(4) . ?
C00Z C015 1.505(4) . ?
C010 C014 1.326(4) . ?
C010 H010 0.9500 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H014 0.9500 . ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C015 H01L 0.9800 . ?
C016 C01A 1.517(4) . ?
C016 C019 1.522(4) . ?
C016 H016 1.0000 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C017 H01O 0.9800 . ?
C018 C01H 1.502(5) . ?
C018 H01P 0.9900 . ?
C018 H01Q 0.9900 . ?
C019 H01R 0.9800 . ?
C019 H01S 0.9800 . ?
C019 H01T 0.9800 . ?
C01A H01U 0.9800 . ?
C01A H01V 0.9800 . ?
C01A H01W 0.9800 . ?
C01B H01X 0.9800 . ?
C01B H01Y 0.9800 . ?
C01B H01Z 0.9800 . ?
C01C H011 0.9500 . ?
C01D H012 0.9800 . ?
C01D H013 0.9800 . ?
C01D H015 0.9800 . ?
C01E C01F 1.504(5) . ?
C01E H017 0.9900 . ?
C01E H018 0.9900 . ?
C01F H019 0.9800 . ?
C01F H020 0.9800 . ?
C01F H021 0.9800 . ?
C01G H022 0.9800 . ?
C01G H023 0.9800 . ?
C01G H024 0.9800 . ?
C01H H025 0.9800 . ?
C01H H026 0.9800 . ?
C01H H027 0.9800 . ?
C01I H028 0.9800 . ?
C01I H029 0.9800 . ?
C01I H02A 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
C00D Ni01 C00Q 97.40(11) . . ?
C00D Ni01 S003 91.63(8) . . ?
C00Q Ni01 S003 170.87(8) . . ?
C00D Ni01 S002 170.72(8) . . ?
C00Q Ni01 S002 91.85(8) . . ?
S003 Ni01 S002 79.14(3) . . ?
C00F S002 Ni01 88.53(9) . . ?
C00F S003 Ni01 88.69(9) . . ?
C01E O004 C018 113.1(2) . . ?
C00D N005 C00K 111.9(2) . . ?
C00D N005 C00B 124.3(2) . . ?
C00K N005 C00B 123.8(2) . . ?
C00Q N006 C00O 111.0(2) . . ?
C00Q N006 C00U 124.6(2) . . ?
C00O N006 C00U 124.4(2) . . ?
C00D N007 C00N 111.0(2) . . ?
C00D N007 C00L 126.1(2) . . ?
C00N N007 C00L 122.9(2) . . ?
C014 N008 C00E 108.2(2) . . ?
C014 N008 C00I 123.0(2) . . ?
C00E N008 C00I 124.3(2) . . ?
C010 N009 C00E 108.3(2) . . ?
C010 N009 C00H 121.6(2) . . ?
C00E N009 C00H 123.8(2) . . ?
C00Q N00A C00J 110.5(2) . . ?
C00Q N00A C016 125.7(2) . . ?
C00J N00A C016 123.8(2) . . ?
N005 C00B C00S 110.6(2) . . ?
N005 C00B C017 109.8(2) . . ?
C00S C00B C017 112.4(3) . . ?
N005 C00B H00B 108.0 . . ?
C00S C00B H00B 108.0 . . ?
C017 C00B H00B 108.0 . . ?
C00H C00C C00G 118.4(3) . . ?
C00H C00C C013 120.8(3) . . ?
C00G C00C C013 120.7(3) . . ?
N005 C00D N007 103.3(2) . . ?
N005 C00D Ni01 127.17(19) . . ?
N007 C00D Ni01 129.47(18) . . ?
C00F C00E N009 126.8(2) . . ?
C00F C00E N008 128.2(2) . . ?
N009 C00E N008 104.9(2) . . ?
C00E C00F S002 129.1(2) . . ?
C00E C00F S003 127.2(2) . . ?
S002 C00F S003 103.56(13) . . ?
C00V C00G C00C 121.9(3) . . ?
C00V C00G H00G 119.1 . . ?
C00C C00G H00G 119.1 . . ?
C00C C00H C00M 121.3(3) . . ?
C00C C00H N009 118.8(2) . . ?
C00M C00H N009 119.8(2) . . ?
C00P C00I C00Z 121.0(3) . . ?
C00P C00I N008 119.8(3) . . ?
C00Z C00I N008 119.2(3) . . ?
C00O C00J N00A 107.6(3) . . ?
C00O C00J H00J 126.2 . . ?
N00A C00J H00J 126.2 . . ?
C00N C00K N005 106.6(2) . . ?
C00N C00K H00K 126.7 . . ?
N005 C00K H00K 126.7 . . ?
N007 C00L C012 110.5(2) . . ?
N007 C00L C01B 109.7(2) . . ?
C012 C00L C01B 111.6(2) . . ?
N007 C00L H00L 108.3 . . ?
C012 C00L H00L 108.3 . . ?
C01B C00L H00L 108.3 . . ?
C00R C00M C00H 118.0(3) . . ?
C00R C00M C01D 121.3(3) . . ?
C00H C00M C01D 120.7(3) . . ?
C00K C00N N007 107.3(2) . . ?
C00K C00N H00N 126.4 . . ?
N007 C00N H00N 126.4 . . ?
C00J C00O N006 106.8(3) . . ?
C00J C00O H00O 126.6 . . ?
N006 C00O H00O 126.6 . . ?
C00W C00P C00I 118.7(3) . . ?
C00W C00P C011 121.0(3) . . ?
C00I C00P C011 120.3(3) . . ?
N006 C00Q N00A 104.2(2) . . ?
N006 C00Q Ni01 127.13(19) . . ?
N00A C00Q Ni01 128.61(19) . . ?
C00V C00R C00M 122.0(3) . . ?
C00V C00R H00R 119.0 . . ?
C00M C00R H00R 119.0 . . ?
C00B C00S H00A 109.5 . . ?
C00B C00S H00C 109.5 . . ?
H00A C00S H00C 109.5 . . ?
C00B C00S H00D 109.5 . . ?
H00A C00S H00D 109.5 . . ?
H00C C00S H00D 109.5 . . ?
C00U C00T H00E 109.5 . . ?
C00U C00T H00F 109.5 . . ?
H00E C00T H00F 109.5 . . ?
C00U C00T H00H 109.5 . . ?
H00E C00T H00H 109.5 . . ?
H00F C00T H00H 109.5 . . ?
N006 C00U C00X 110.7(2) . . ?
N006 C00U C00T 109.6(2) . . ?
C00X C00U C00T 112.6(2) . . ?
N006 C00U H00U 107.9 . . ?
C00X C00U H00U 107.9 . . ?
C00T C00U H00U 107.9 . . ?
C00R C00V C00G 118.3(3) . . ?
C00R C00V C01I 120.6(3) . . ?
C00G C00V C01I 121.1(3) . . ?
C00Y C00W C00P 122.0(3) . . ?
C00Y C00W H00W 119.0 . . ?
C00P C00W H00W 119.0 . . ?
C00U C00X H00I 109.5 . . ?
C00U C00X H00M 109.5 . . ?
H00I C00X H00M 109.5 . . ?
C00U C00X H00P 109.5 . . ?
H00I C00X H00P 109.5 . . ?
H00M C00X H00P 109.5 . . ?
C00W C00Y C01C 117.9(3) . . ?
C00W C00Y C01G 120.5(3) . . ?
C01C C00Y C01G 121.6(3) . . ?
C01C C00Z C00I 118.2(3) . . ?
C01C C00Z C015 121.1(3) . . ?
C00I C00Z C015 120.7(3) . . ?
C014 C010 N009 109.0(2) . . ?
C014 C010 H010 125.5 . . ?
N009 C010 H010 125.5 . . ?
C00P C011 H01A 109.5 . . ?
C00P C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C00P C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00L C012 H01D 109.5 . . ?
C00L C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C00L C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00C C013 H01G 109.5 . . ?
C00C C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C00C C013 H01I 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C010 C014 N008 109.5(2) . . ?
C010 C014 H014 125.3 . . ?
N008 C014 H014 125.3 . . ?
C00Z C015 H01J 109.5 . . ?
C00Z C015 H01K 109.5 . . ?
H01J C015 H01K 109.5 . . ?
C00Z C015 H01L 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
N00A C016 C01A 110.1(3) . . ?
N00A C016 C019 110.4(2) . . ?
C01A C016 C019 111.6(2) . . ?
N00A C016 H016 108.2 . . ?
C01A C016 H016 108.2 . . ?
C019 C016 H016 108.2 . . ?
C00B C017 H01M 109.5 . . ?
C00B C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C00B C017 H01O 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
O004 C018 C01H 107.8(3) . . ?
O004 C018 H01P 110.2 . . ?
C01H C018 H01P 110.1 . . ?
O004 C018 H01Q 110.1 . . ?
C01H C018 H01Q 110.1 . . ?
H01P C018 H01Q 108.5 . . ?
C016 C019 H01R 109.5 . . ?
C016 C019 H01S 109.5 . . ?
H01R C019 H01S 109.5 . . ?
C016 C019 H01T 109.5 . . ?
H01R C019 H01T 109.5 . . ?
H01S C019 H01T 109.5 . . ?
C016 C01A H01U 109.5 . . ?
C016 C01A H01V 109.5 . . ?
H01U C01A H01V 109.5 . . ?
C016 C01A H01W 109.5 . . ?
H01U C01A H01W 109.5 . . ?
H01V C01A H01W 109.5 . . ?
C00L C01B H01X 109.5 . . ?
C00L C01B H01Y 109.5 . . ?
H01X C01B H01Y 109.5 . . ?
C00L C01B H01Z 109.5 . . ?
H01X C01B H01Z 109.5 . . ?
H01Y C01B H01Z 109.5 . . ?
C00Y C01C C00Z 122.2(3) . . ?
C00Y C01C H011 118.9 . . ?
C00Z C01C H011 118.9 . . ?
C00M C01D H012 109.5 . . ?
C00M C01D H013 109.5 . . ?
H012 C01D H013 109.5 . . ?
C00M C01D H015 109.5 . . ?
H012 C01D H015 109.5 . . ?
H013 C01D H015 109.5 . . ?
O004 C01E C01F 108.7(3) . . ?
O004 C01E H017 109.9 . . ?
C01F C01E H017 109.9 . . ?
O004 C01E H018 109.9 . . ?
C01F C01E H018 109.9 . . ?
H017 C01E H018 108.3 . . ?
C01E C01F H019 109.5 . . ?
C01E C01F H020 109.5 . . ?
H019 C01F H020 109.5 . . ?
C01E C01F H021 109.5 . . ?
H019 C01F H021 109.5 . . ?
H020 C01F H021 109.5 . . ?
C00Y C01G H022 109.5 . . ?
C00Y C01G H023 109.5 . . ?
H022 C01G H023 109.5 . . ?
C00Y C01G H024 109.5 . . ?
H022 C01G H024 109.5 . . ?
H023 C01G H024 109.5 . . ?
C018 C01H H025 109.5 . . ?
C018 C01H H026 109.5 . . ?
H025 C01H H026 109.5 . . ?
C018 C01H H027 109.5 . . ?
H025 C01H H027 109.5 . . ?
H026 C01H H027 109.5 . . ?
C00V C01I H028 109.5 . . ?
C00V C01I H029 109.5 . . ?
H028 C01I H029 109.5 . . ?
C00V C01I H02A 109.5 . . ?
H028 C01I H02A 109.5 . . ?
H029 C01I H02A 109.5 . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_Compound_3c
_database_code_depnum_ccdc_archive 'CCDC 2409885'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H48 N4 Ni S4, 3(C6 H6)'
_chemical_formula_sum            'C62 H66 N4 Ni S4'
_chemical_formula_weight         1054.13

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.39960(10)
_cell_length_b                   12.50180(10)
_cell_length_c                   14.17110(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.8330(10)
_cell_angle_gamma                90
_cell_volume                     2843.68(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25035
_cell_measurement_theta_min      2.7520
_cell_measurement_theta_max      77.3080

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.177
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.658
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            30979
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.753
_diffrn_reflns_theta_max         77.398
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5962
_reflns_number_gt                5778
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0367P)²+1.5619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5962
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_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
Ni01 Ni 0.500000 0.500000 0.500000 0.01460(8) Uani 1 2 d S . P . .
S002 S 0.59004(2) 0.60422(2) 0.45302(2) 0.01586(7) Uani 1 1 d . . . . .
S003 S 0.41731(2) 0.62130(2) 0.42160(2) 0.01783(8) Uani 1 1 d . . . . .
N004 N 0.44500(6) 0.84430(9) 0.30838(7) 0.0190(2) Uani 1 1 d . . . . .
N005 N 0.57842(6) 0.81700(8) 0.31633(7) 0.0178(2) Uani 1 1 d . . . . .
C006 C 0.50931(7) 0.77541(10) 0.34457(8) 0.0160(2) Uani 1 1 d . . . . .
C007 C 0.33878(8) 0.87075(9) 0.40480(9) 0.0177(2) Uani 1 1 d . . . . .
C008 C 0.72285(8) 0.76978(10) 0.39109(9) 0.0180(2) Uani 1 1 d . . . . .
C009 C 0.65401(7) 0.75815(9) 0.31557(8) 0.0161(2) Uani 1 1 d . . . . .
C00A C 0.35949(7) 0.83758(10) 0.31899(9) 0.0185(2) Uani 1 1 d . . . . .
C00B C 0.65411(8) 0.68914(10) 0.23806(9) 0.0183(2) Uani 1 1 d . . . . .
C00C C 0.72552(8) 0.62936(10) 0.23825(9) 0.0207(2) Uani 1 1 d . . . . .
H00C H 0.726469 0.581904 0.187945 0.025 Uiso 1 1 calc R U . . .
C00D C 0.50604(7) 0.68160(9) 0.39750(8) 0.0158(2) Uani 1 1 d . . . . .
C00E C 0.25544(8) 0.86552(10) 0.41190(9) 0.0203(2) Uani 1 1 d . . . . .
H00E H 0.240348 0.888427 0.468374 0.024 Uiso 1 1 calc R U . . .
C00F C 0.79576(8) 0.63885(10) 0.31202(9) 0.0214(3) Uani 1 1 d . . . . .
C00G C 0.40513(8) 0.90603(11) 0.48815(9) 0.0233(3) Uani 1 1 d . . . . .
H00A H 0.442523 0.954281 0.465672 0.035 Uiso 1 1 calc R U . . .
H00B H 0.435534 0.844753 0.517292 0.035 Uiso 1 1 calc R U . . .
H00D H 0.379816 0.941644 0.534868 0.035 Uiso 1 1 calc R U . . .
C00H C 0.79324(8) 0.70897(10) 0.38734(9) 0.0207(2) Uani 1 1 d . . . . .
H00H H 0.839985 0.715517 0.436778 0.025 Uiso 1 1 calc R U . . .
C00I C 0.29988(9) 0.80051(12) 0.24136(10) 0.0282(3) Uani 1 1 d . . . . .
C00J C 0.72082(8) 0.84133(12) 0.47560(10) 0.0263(3) Uani 1 1 d . . . . .
H00F H 0.725924 0.914517 0.457142 0.039 Uiso 1 1 calc R U . . .
H00G H 0.766213 0.823485 0.527579 0.039 Uiso 1 1 calc R U . . .
H00I H 0.669040 0.831752 0.496133 0.039 Uiso 1 1 calc R U . . .
C00K C 0.47416(8) 0.92534(11) 0.25682(9) 0.0235(3) Uani 1 1 d . . . . .
H00K H 0.442746 0.981334 0.224861 0.028 Uiso 1 1 calc R U . . .
C00L C 0.57868(8) 0.67961(11) 0.15756(9) 0.0240(3) Uani 1 1 d . . . . .
H00J H 0.570589 0.745462 0.122026 0.036 Uiso 1 1 calc R U . . .
H00L H 0.530478 0.664883 0.184065 0.036 Uiso 1 1 calc R U . . .
H00M H 0.586883 0.622411 0.115279 0.036 Uiso 1 1 calc R U . . .
C00M C 0.55553(8) 0.90849(11) 0.26132(9) 0.0230(3) Uani 1 1 d . . . . .
H00N H 0.590542 0.950501 0.232743 0.028 Uiso 1 1 calc R U . . .
C00N C 0.19422(8) 0.82704(11) 0.33698(10) 0.0256(3) Uani 1 1 d . . . . .
C00O C 0.21776(9) 0.79528(13) 0.25248(11) 0.0318(3) Uani 1 1 d . . . . .
H00O H 0.177242 0.769704 0.201735 0.038 Uiso 1 1 calc R U . . .
C00P C 0.87263(9) 0.57327(13) 0.31035(11) 0.0321(3) Uani 1 1 d . . . . .
H00P H 0.880000 0.566543 0.245137 0.048 Uiso 1 1 calc R U . . .
H00Q H 0.866426 0.503503 0.336300 0.048 Uiso 1 1 calc R U . . .
H00R H 0.920403 0.608007 0.348563 0.048 Uiso 1 1 calc R U . . .
C00Q C 0.10842(9) 0.35344(13) 0.33010(12) 0.0328(3) Uani 1 1 d . . . . .
H00S H 0.086664 0.290949 0.299243 0.039 Uiso 1 1 calc R U . . .
C00R C 0.18716(10) 0.38628(14) 0.32461(13) 0.0368(4) Uani 1 1 d . . . . .
H00T H 0.218768 0.346133 0.290026 0.044 Uiso 1 1 calc R U . . .
C00S C 0.06150(10) 0.41305(15) 0.38135(12) 0.0384(4) Uani 1 1 d . . . . .
H00U H 0.008171 0.390638 0.385061 0.046 Uiso 1 1 calc R U . . .
C00T C 0.10453(9) 0.81991(14) 0.34744(13) 0.0365(3) Uani 1 1 d . . . . .
H00V H 0.072018 0.872556 0.306916 0.055 Uiso 1 1 calc R U . . .
H00W H 0.101384 0.832776 0.413383 0.055 Uiso 1 1 calc R U . . .
H00X H 0.083198 0.749879 0.328660 0.055 Uiso 1 1 calc R U . . .
C00U C -0.06865(11) 0.95165(15) 0.44271(13) 0.0422(4) Uani 1 1 d . . . . .
H00Y H -0.114718 0.918893 0.404403 0.051 Uiso 1 1 calc R U . . .
C00V C -0.03269(11) 1.03963(15) 0.40858(14) 0.0431(4) Uani 1 1 d . . . . .
H00Z H -0.054459 1.066503 0.347408 0.052 Uiso 1 1 calc R U . . .
C00W C -0.03620(11) 0.91239(15) 0.53364(14) 0.0449(4) Uani 1 1 d . . . . .
H010 H -0.060683 0.853274 0.556433 0.054 Uiso 1 1 calc R U . . .
C00X C 0.09348(11) 0.50552(15) 0.42694(13) 0.0439(4) Uani 1 1 d . . . . .
H011 H 0.061856 0.545428 0.461678 0.053 Uiso 1 1 calc R U . . .
C00Y C 0.21926(10) 0.47869(15) 0.37037(15) 0.0468(4) Uani 1 1 d . . . . .
H012 H 0.272794 0.500588 0.367066 0.056 Uiso 1 1 calc R U . . .
C00Z C 0.32452(11) 0.7634(2) 0.15003(12) 0.0529(5) Uani 1 1 d . . . . .
H013 H 0.276028 0.738686 0.105401 0.079 Uiso 1 1 calc R U . . .
H014 H 0.364068 0.706108 0.164606 0.079 Uiso 1 1 calc R U . . .
H015 H 0.349165 0.821787 0.121850 0.079 Uiso 1 1 calc R U . . .
C010 C 0.17237(12) 0.53916(15) 0.42123(15) 0.0488(5) Uani 1 1 d . . . . .
H01A H 0.193888 0.602123 0.451389 0.059 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
Ni01 S002 2.1736(3) . ?
Ni01 S002 2.1736(3) 3_666 ?
Ni01 S003 2.1806(3) . ?
Ni01 S003 2.1806(3) 3_666 ?
S002 C00D 1.7343(12) . ?
S003 C00D 1.7338(12) . ?
N004 C006 1.3766(15) . ?
N004 C00K 1.3901(16) . ?
N004 C00A 1.4431(15) . ?
N005 C006 1.3788(15) . ?
N005 C00M 1.3917(16) . ?
N005 C009 1.4434(15) . ?
C006 C00D 1.3991(16) . ?
C007 C00A 1.3912(17) . ?
C007 C00E 1.3925(17) . ?
C007 C00G 1.4988(17) . ?
C008 C00H 1.3924(17) . ?
C008 C009 1.3948(17) . ?
C008 C00J 1.5005(17) . ?
C009 C00B 1.3971(17) . ?
C00A C00I 1.3926(18) . ?
C00B C00C 1.3888(18) . ?
C00B C00L 1.5056(17) . ?
C00C C00F 1.3929(18) . ?
C00C H00C 0.9300 . ?
C00E C00N 1.3891(19) . ?
C00E H00E 0.9300 . ?
C00F C00H 1.3883(18) . ?
C00F C00P 1.5080(18) . ?
C00G H00A 0.9600 . ?
C00G H00B 0.9600 . ?
C00G H00D 0.9600 . ?
C00H H00H 0.9300 . ?
C00I C00O 1.389(2) . ?
C00I C00Z 1.506(2) . ?
C00J H00F 0.9600 . ?
C00J H00G 0.9600 . ?
C00J H00I 0.9600 . ?
C00K C00M 1.3395(19) . ?
C00K H00K 0.9300 . ?
C00L H00J 0.9600 . ?
C00L H00L 0.9600 . ?
C00L H00M 0.9600 . ?
C00M H00N 0.9300 . ?
C00N C00O 1.389(2) . ?
C00N C00T 1.5109(18) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9600 . ?
C00P H00Q 0.9600 . ?
C00P H00R 0.9600 . ?
C00Q C00R 1.372(2) . ?
C00Q C00S 1.380(2) . ?
C00Q H00S 0.9300 . ?
C00R C00Y 1.376(2) . ?
C00R H00T 0.9300 . ?
C00S C00X 1.375(3) . ?
C00S H00U 0.9300 . ?
C00T H00V 0.9600 . ?
C00T H00W 0.9600 . ?
C00T H00X 0.9600 . ?
C00U C00W 1.380(3) . ?
C00U C00V 1.382(3) . ?
C00U H00Y 0.9300 . ?
C00V C00W 1.388(3) 3_576 ?
C00V H00Z 0.9300 . ?
C00W H010 0.9300 . ?
C00X C010 1.378(3) . ?
C00X H011 0.9300 . ?
C00Y C010 1.382(3) . ?
C00Y H012 0.9300 . ?
C00Z H013 0.9600 . ?
C00Z H014 0.9600 . ?
C00Z H015 0.9600 . ?
C010 H01A 0.9300 . ?

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
S002 Ni01 S002 180.0 . 3_666 ?
S002 Ni01 S003 79.490(10) . . ?
S002 Ni01 S003 100.511(10) 3_666 . ?
S002 Ni01 S003 100.510(10) . 3_666 ?
S002 Ni01 S003 79.489(10) 3_666 3_666 ?
S003 Ni01 S003 180.0 . 3_666 ?
C00D S002 Ni01 86.97(4) . . ?
C00D S003 Ni01 86.76(4) . . ?
C006 N004 C00K 109.39(10) . . ?
C006 N004 C00A 127.69(10) . . ?
C00K N004 C00A 122.93(10) . . ?
C006 N005 C00M 109.21(10) . . ?
C006 N005 C009 124.63(10) . . ?
C00M N005 C009 123.24(10) . . ?
N004 C006 N005 105.58(10) . . ?
N004 C006 C00D 127.84(11) . . ?
N005 C006 C00D 126.57(11) . . ?
C00A C007 C00E 117.93(11) . . ?
C00A C007 C00G 120.58(11) . . ?
C00E C007 C00G 121.43(11) . . ?
C00H C008 C009 117.44(11) . . ?
C00H C008 C00J 120.67(11) . . ?
C009 C008 C00J 121.84(11) . . ?
C008 C009 C00B 122.43(11) . . ?
C008 C009 N005 120.16(11) . . ?
C00B C009 N005 117.40(11) . . ?
C007 C00A C00I 122.14(12) . . ?
C007 C00A N004 119.36(11) . . ?
C00I C00A N004 118.47(11) . . ?
C00C C00B C009 117.89(11) . . ?
C00C C00B C00L 121.36(11) . . ?
C009 C00B C00L 120.75(11) . . ?
C00B C00C C00F 121.53(12) . . ?
C00B C00C H00C 119.2 . . ?
C00F C00C H00C 119.2 . . ?
C006 C00D S003 126.59(9) . . ?
C006 C00D S002 126.63(9) . . ?
S003 C00D S002 106.78(6) . . ?
C00N C00E C007 121.82(12) . . ?
C00N C00E H00E 119.1 . . ?
C007 C00E H00E 119.1 . . ?
C00H C00F C00C 118.71(12) . . ?
C00H C00F C00P 120.80(12) . . ?
C00C C00F C00P 120.48(12) . . ?
C007 C00G H00A 109.5 . . ?
C007 C00G H00B 109.5 . . ?
H00A C00G H00B 109.5 . . ?
C007 C00G H00D 109.5 . . ?
H00A C00G H00D 109.5 . . ?
H00B C00G H00D 109.5 . . ?
C00F C00H C008 121.99(12) . . ?
C00F C00H H00H 119.0 . . ?
C008 C00H H00H 119.0 . . ?
C00O C00I C00A 117.77(12) . . ?
C00O C00I C00Z 121.34(13) . . ?
C00A C00I C00Z 120.85(13) . . ?
C008 C00J H00F 109.5 . . ?
C008 C00J H00G 109.5 . . ?
H00F C00J H00G 109.5 . . ?
C008 C00J H00I 109.5 . . ?
H00F C00J H00I 109.5 . . ?
H00G C00J H00I 109.5 . . ?
C00M C00K N004 107.88(11) . . ?
C00M C00K H00K 126.1 . . ?
N004 C00K H00K 126.1 . . ?
C00B C00L H00J 109.5 . . ?
C00B C00L H00L 109.5 . . ?
H00J C00L H00L 109.5 . . ?
C00B C00L H00M 109.5 . . ?
H00J C00L H00M 109.5 . . ?
H00L C00L H00M 109.5 . . ?
C00K C00M N005 107.92(11) . . ?
C00K C00M H00N 126.0 . . ?
N005 C00M H00N 126.0 . . ?
C00E C00N C00O 118.21(12) . . ?
C00E C00N C00T 120.73(13) . . ?
C00O C00N C00T 121.05(13) . . ?
C00N C00O C00I 122.10(13) . . ?
C00N C00O H00O 118.9 . . ?
C00I C00O H00O 118.9 . . ?
C00F C00P H00P 109.5 . . ?
C00F C00P H00Q 109.5 . . ?
H00P C00P H00Q 109.5 . . ?
C00F C00P H00R 109.5 . . ?
H00P C00P H00R 109.5 . . ?
H00Q C00P H00R 109.5 . . ?
C00R C00Q C00S 120.07(15) . . ?
C00R C00Q H00S 120.0 . . ?
C00S C00Q H00S 120.0 . . ?
C00Q C00R C00Y 119.87(15) . . ?
C00Q C00R H00T 120.1 . . ?
C00Y C00R H00T 120.1 . . ?
C00X C00S C00Q 120.08(15) . . ?
C00X C00S H00U 120.0 . . ?
C00Q C00S H00U 120.0 . . ?
C00N C00T H00V 109.5 . . ?
C00N C00T H00W 109.5 . . ?
H00V C00T H00W 109.5 . . ?
C00N C00T H00X 109.5 . . ?
H00V C00T H00X 109.5 . . ?
H00W C00T H00X 109.5 . . ?
C00W C00U C00V 119.97(16) . . ?
C00W C00U H00Y 120.0 . . ?
C00V C00U H00Y 120.0 . . ?
C00U C00V C00W 119.46(18) . 3_576 ?
C00U C00V H00Z 120.3 . . ?
C00W C00V H00Z 120.3 3_576 . ?
C00U C00W C00V 120.57(17) . 3_576 ?
C00U C00W H010 119.7 . . ?
C00V C00W H010 119.7 3_576 . ?
C00S C00X C010 120.08(16) . . ?
C00S C00X H011 120.0 . . ?
C010 C00X H011 120.0 . . ?
C00R C00Y C010 120.36(16) . . ?
C00R C00Y H012 119.8 . . ?
C010 C00Y H012 119.8 . . ?
C00I C00Z H013 109.5 . . ?
C00I C00Z H014 109.5 . . ?
H013 C00Z H014 109.5 . . ?
C00I C00Z H015 109.5 . . ?
H013 C00Z H015 109.5 . . ?
H014 C00Z H015 109.5 . . ?
C00X C010 C00Y 119.54(16) . . ?
C00X C010 H01A 120.2 . . ?
C00Y C010 H01A 120.2 . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_Compound_2b
_database_code_depnum_ccdc_archive 'CCDC 2409881'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H68 N6 Ni S2, C6 H6'
_chemical_formula_sum            'C52 H74 N6 Ni S2'
_chemical_formula_weight         906.00

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   12.2463(2)
_cell_length_b                   13.0402(2)
_cell_length_c                   18.3208(3)
_cell_angle_alpha                84.3840(10)
_cell_angle_beta                 76.1050(10)
_cell_angle_gamma                64.1840(10)
_cell_volume                     2556.59(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36292
_cell_measurement_theta_min      3.7730
_cell_measurement_theta_max      77.2330

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.601
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.68367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            48749
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.484
_diffrn_reflns_theta_max         77.312
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10489
_reflns_number_gt                9871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0423P)²+1.0078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10489
_refine_ls_number_parameters     566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_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
Ni01 Ni 0.34457(2) 0.51492(2) 0.22332(2) 0.01520(6) Uani 1 1 d . . . . .
S002 S 0.26018(3) 0.43225(2) 0.31323(2) 0.01941(7) Uani 1 1 d . . . . .
S003 S 0.48048(3) 0.33599(2) 0.20440(2) 0.01745(7) Uani 1 1 d . . . . .
N004 N 0.51561(10) 0.09319(9) 0.29624(6) 0.0184(2) Uani 1 1 d . . . . .
N005 N 0.08579(10) 0.68535(9) 0.23443(6) 0.0208(2) Uani 1 1 d . . . . .
N006 N 0.34388(10) 0.17461(9) 0.38633(6) 0.0187(2) Uani 1 1 d . . . . .
N007 N 0.18856(10) 0.74777(9) 0.28265(6) 0.0221(2) Uani 1 1 d . . . . .
N008 N 0.55902(10) 0.56801(9) 0.15917(6) 0.0207(2) Uani 1 1 d . . . . .
N009 N 0.42147(10) 0.64065(9) 0.09215(6) 0.0216(2) Uani 1 1 d . . . . .
C00A C 0.63414(11) 0.07994(10) 0.25076(7) 0.0188(2) Uani 1 1 d . . . . .
C00B C 0.20121(11) 0.65572(10) 0.24665(7) 0.0177(2) Uani 1 1 d . . . . .
C00C C 0.44568(11) 0.57637(10) 0.15467(7) 0.0182(2) Uani 1 1 d . . . . .
C00D C 0.23410(11) 0.25034(10) 0.43674(7) 0.0191(2) Uani 1 1 d . . . . .
C00E C 0.41456(11) 0.20012(10) 0.31987(7) 0.0167(2) Uani 1 1 d . . . . .
C00F C 0.66699(12) 0.03921(10) 0.17696(7) 0.0207(2) Uani 1 1 d . . . . .
C00G C 0.39002(11) 0.30106(10) 0.28546(7) 0.0172(2) Uani 1 1 d . . . . .
C00H C 0.71387(12) 0.10551(11) 0.28140(7) 0.0216(3) Uani 1 1 d . . . . .
C00I C 0.40085(12) 0.05811(11) 0.40090(8) 0.0233(3) Uani 1 1 d . . . . .
H00I H 0.370748 0.019753 0.441816 0.028 Uiso 1 1 calc R U . . .
C00J C 0.57869(13) 0.01264(11) 0.14544(7) 0.0240(3) Uani 1 1 d . . . . .
H00J H 0.495310 0.046309 0.180643 0.029 Uiso 1 1 calc R U . . .
C00K C 0.24319(12) 0.31955(11) 0.48713(7) 0.0213(3) Uani 1 1 d . . . . .
C00L C 0.78293(13) 0.02560(11) 0.13329(8) 0.0257(3) Uani 1 1 d . . . . .
H00L H 0.808025 -0.002981 0.083343 0.031 Uiso 1 1 calc R U . . .
C00M C 0.50447(12) 0.00953(11) 0.34796(8) 0.0235(3) Uani 1 1 d . . . . .
H00M H 0.561279 -0.068691 0.345641 0.028 Uiso 1 1 calc R U . . .
C00N C 0.12084(12) 0.24771(11) 0.43782(8) 0.0239(3) Uani 1 1 d . . . . .
C00O C 0.67912(12) 0.14498(11) 0.36259(7) 0.0236(3) Uani 1 1 d . . . . .
H00O H 0.593296 0.151492 0.384605 0.028 Uiso 1 1 calc R U . . .
C00P C 0.28926(12) 0.75415(12) 0.30927(8) 0.0253(3) Uani 1 1 d . . . . .
H00P H 0.365600 0.681899 0.293786 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.05156(12) 0.61052(12) 0.19853(7) 0.0236(3) Uani 1 1 d . . . . .
H00Q H 0.129162 0.540711 0.179880 0.028 Uiso 1 1 calc R U . . .
C00R C 0.82776(12) 0.09279(12) 0.23515(8) 0.0262(3) Uani 1 1 d . . . . .
H00R H 0.882622 0.111466 0.254114 0.031 Uiso 1 1 calc R U . . .
C00S C 0.86175(13) 0.05319(12) 0.16180(8) 0.0281(3) Uani 1 1 d . . . . .
H00S H 0.939552 0.044976 0.130989 0.034 Uiso 1 1 calc R U . . .
C00T C 0.62581(12) 0.50966(11) 0.21906(7) 0.0234(3) Uani 1 1 d . . . . .
H00T H 0.573370 0.478051 0.255570 0.028 Uiso 1 1 calc R U . . .
C00U C 0.30643(12) 0.67664(11) 0.06541(7) 0.0231(3) Uani 1 1 d . . . . .
H00U H 0.258583 0.635155 0.095317 0.028 Uiso 1 1 calc R U . . .
C00V C 0.13687(14) 0.38123(12) 0.54079(8) 0.0283(3) Uani 1 1 d . . . . .
H00V H 0.141032 0.428103 0.575622 0.034 Uiso 1 1 calc R U . . .
C00W C 0.74911(13) 0.41071(12) 0.18671(8) 0.0283(3) Uani 1 1 d . . . . .
H00A H 0.733352 0.353282 0.165904 0.042 Uiso 1 1 calc R U . . .
H00B H 0.794759 0.376582 0.226599 0.042 Uiso 1 1 calc R U . . .
H00C H 0.798582 0.438576 0.146816 0.042 Uiso 1 1 calc R U . . .
C00X C 0.36546(13) 0.32405(11) 0.48490(7) 0.0233(3) Uani 1 1 d . . . . .
H00X H 0.417821 0.302091 0.432931 0.028 Uiso 1 1 calc R U . . .
C00Y C 0.00369(13) 0.79324(12) 0.26276(8) 0.0282(3) Uani 1 1 d . . . . .
H00Y H -0.081718 0.832164 0.261097 0.034 Uiso 1 1 calc R U . . .
C00Z C 0.06798(13) 0.83199(12) 0.29291(9) 0.0295(3) Uani 1 1 d . . . . .
H00Z H 0.036772 0.903764 0.316834 0.035 Uiso 1 1 calc R U . . .
C010 C 0.02541(14) 0.37590(13) 0.54461(8) 0.0331(3) Uani 1 1 d . . . . .
H010 H -0.045422 0.416929 0.582633 0.040 Uiso 1 1 calc R U . . .
C011 C 0.01751(13) 0.31075(13) 0.49295(9) 0.0306(3) Uani 1 1 d . . . . .
H011 H -0.059814 0.308806 0.494989 0.037 Uiso 1 1 calc R U . . .
C012 C 0.60324(13) 0.62530(12) 0.10043(8) 0.0283(3) Uani 1 1 d . . . . .
H012 H 0.679835 0.631451 0.091608 0.034 Uiso 1 1 calc R U . . .
C013 C -0.03686(14) 0.57347(13) 0.25537(8) 0.0302(3) Uani 1 1 d . . . . .
H01A H -0.113296 0.640653 0.275196 0.045 Uiso 1 1 calc R U . . .
H01B H 0.002729 0.533384 0.296717 0.045 Uiso 1 1 calc R U . . .
H01C H -0.057080 0.522468 0.230866 0.045 Uiso 1 1 calc R U . . .
C014 C 0.51779(13) 0.67031(12) 0.05850(8) 0.0299(3) Uani 1 1 d . . . . .
H014 H 0.522281 0.714114 0.014225 0.036 Uiso 1 1 calc R U . . .
C015 C 0.35014(15) 0.44283(13) 0.50170(9) 0.0332(3) Uani 1 1 d . . . . .
H01D H 0.432284 0.442598 0.493812 0.050 Uiso 1 1 calc R U . . .
H01E H 0.305734 0.463711 0.554019 0.050 Uiso 1 1 calc R U . . .
H01F H 0.302608 0.498239 0.468031 0.050 Uiso 1 1 calc R U . . .
C016 C 0.10612(13) 0.18293(13) 0.37925(9) 0.0313(3) Uani 1 1 d . . . . .
H016 H 0.189996 0.140142 0.346281 0.038 Uiso 1 1 calc R U . . .
C017 C 0.56357(18) 0.06626(16) 0.06868(9) 0.0397(4) Uani 1 1 d . . . . .
H01G H 0.641099 0.027959 0.031363 0.060 Uiso 1 1 calc R U . . .
H01H H 0.544065 0.147306 0.071164 0.060 Uiso 1 1 calc R U . . .
H01I H 0.495825 0.058004 0.054142 0.060 Uiso 1 1 calc R U . . .
C018 C 0.76600(14) 0.05714(14) 0.40895(9) 0.0341(3) Uani 1 1 d . . . . .
H01J H 0.763786 -0.016534 0.405982 0.051 Uiso 1 1 calc R U . . .
H01K H 0.738714 0.082562 0.461518 0.051 Uiso 1 1 calc R U . . .
H01L H 0.851078 0.049217 0.389014 0.051 Uiso 1 1 calc R U . . .
C019 C 0.22646(14) 0.80424(12) 0.07948(8) 0.0303(3) Uani 1 1 d . . . . .
H01M H 0.272916 0.846777 0.052618 0.045 Uiso 1 1 calc R U . . .
H01N H 0.205154 0.820371 0.133493 0.045 Uiso 1 1 calc R U . . .
H01O H 0.150067 0.827369 0.061356 0.045 Uiso 1 1 calc R U . . .
C01A C 0.43388(15) 0.23624(13) 0.53904(9) 0.0339(3) Uani 1 1 d . . . . .
H01P H 0.445656 0.160452 0.525970 0.051 Uiso 1 1 calc R U . . .
H01Q H 0.384734 0.255801 0.590612 0.051 Uiso 1 1 calc R U . . .
H01R H 0.515110 0.236179 0.535233 0.051 Uiso 1 1 calc R U . . .
C01B C 0.31721(16) 0.85231(14) 0.27167(9) 0.0365(3) Uani 1 1 d . . . . .
H01S H 0.341157 0.841093 0.217011 0.055 Uiso 1 1 calc R U . . .
H01T H 0.385499 0.854604 0.289424 0.055 Uiso 1 1 calc R U . . .
H01U H 0.242942 0.924311 0.284408 0.055 Uiso 1 1 calc R U . . .
C01C C 0.33416(15) 0.64535(14) -0.01685(8) 0.0335(3) Uani 1 1 d . . . . .
H01V H 0.376159 0.688929 -0.047792 0.050 Uiso 1 1 calc R U . . .
H01W H 0.256149 0.663224 -0.031755 0.050 Uiso 1 1 calc R U . . .
H01X H 0.388060 0.563697 -0.024083 0.050 Uiso 1 1 calc R U . . .
C01D C -0.00344(15) 0.66856(14) 0.13103(9) 0.0346(3) Uani 1 1 d . . . . .
H01Y H 0.057091 0.688607 0.094590 0.052 Uiso 1 1 calc R U . . .
H01Z H -0.079383 0.737812 0.147794 0.052 Uiso 1 1 calc R U . . .
H013 H -0.023349 0.616537 0.107344 0.052 Uiso 1 1 calc R U . . .
C01E C 0.25860(15) 0.76094(14) 0.39448(8) 0.0327(3) Uani 1 1 d . . . . .
H015 H 0.244255 0.694677 0.415489 0.049 Uiso 1 1 calc R U . . .
H017 H 0.183545 0.830817 0.411434 0.049 Uiso 1 1 calc R U . . .
H018 H 0.328199 0.761723 0.411537 0.049 Uiso 1 1 calc R U . . .
C01F C 0.64391(14) 0.59453(14) 0.26128(9) 0.0345(3) Uani 1 1 d . . . . .
H019 H 0.698719 0.623713 0.227162 0.052 Uiso 1 1 calc R U . . .
H020 H 0.681480 0.556349 0.303707 0.052 Uiso 1 1 calc R U . . .
H021 H 0.563133 0.657953 0.280032 0.052 Uiso 1 1 calc R U . . .
C01G C 0.67555(16) 0.26278(13) 0.36745(9) 0.0344(3) Uani 1 1 d . . . . .
H022 H 0.758274 0.259574 0.345509 0.052 Uiso 1 1 calc R U . . .
H023 H 0.650575 0.286681 0.420257 0.052 Uiso 1 1 calc R U . . .
H024 H 0.615526 0.317608 0.339717 0.052 Uiso 1 1 calc R U . . .
C01H C 0.05670(18) 0.09670(16) 0.41601(12) 0.0492(5) Uani 1 1 d . . . . .
H025 H 0.051135 0.054080 0.376925 0.074 Uiso 1 1 calc R U . . .
H026 H -0.026008 0.136900 0.448249 0.074 Uiso 1 1 calc R U . . .
H027 H 0.113253 0.043781 0.446430 0.074 Uiso 1 1 calc R U . . .
C01I C 0.61892(18) -0.11560(14) 0.14174(12) 0.0461(4) Uani 1 1 d . . . . .
H028 H 0.557295 -0.129855 0.124059 0.069 Uiso 1 1 calc R U . . .
H029 H 0.625312 -0.148200 0.191895 0.069 Uiso 1 1 calc R U . . .
H02A H 0.699977 -0.151031 0.106883 0.069 Uiso 1 1 calc R U . . .
C01J C 0.02180(18) 0.26663(17) 0.33009(11) 0.0491(4) Uani 1 1 d . . . . .
H02B H 0.058399 0.317933 0.305136 0.074 Uiso 1 1 calc R U . . .
H02C H -0.060345 0.311284 0.361561 0.074 Uiso 1 1 calc R U . . .
H02D H 0.013327 0.224278 0.292082 0.074 Uiso 1 1 calc R U . . .
C01K C 0.24682(18) 0.25781(18) 0.14104(11) 0.0489(4) Uani 1 1 d . . . . .
H02E H 0.297624 0.271455 0.167105 0.059 Uiso 1 1 calc R U . . .
C01L C 0.1929(2) 0.33469(17) 0.08893(11) 0.0512(5) Uani 1 1 d . . . . .
H02F H 0.207720 0.400869 0.078021 0.061 Uiso 1 1 calc R U . . .
C01M C 0.22687(19) 0.1611(2) 0.15529(13) 0.0560(5) Uani 1 1 d . . . . .
H02G H 0.264100 0.107925 0.191256 0.067 Uiso 1 1 calc R U . . .
C01N C 0.15299(19) 0.1408(2) 0.11757(14) 0.0601(6) Uani 1 1 d . . . . .
H02H H 0.141209 0.072961 0.126661 0.072 Uiso 1 1 calc R U . . .
C01O C 0.0970(2) 0.2185(2) 0.06725(14) 0.0719(7) Uani 1 1 d . . . . .
H02I H 0.044137 0.205868 0.042420 0.086 Uiso 1 1 calc R U . . .
C01P C 0.1170(3) 0.3150(2) 0.05245(13) 0.0710(7) Uani 1 1 d . . . . .
H02J H 0.078469 0.368501 0.017017 0.085 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
Ni01 C00B 1.9031(12) . ?
Ni01 C00C 1.9173(13) . ?
Ni01 S002 2.1792(3) . ?
Ni01 S003 2.1985(3) . ?
S002 C00G 1.7682(12) . ?
S003 C00G 1.7768(12) . ?
N004 C00M 1.4041(16) . ?
N004 C00E 1.4216(15) . ?
N004 C00A 1.4353(16) . ?
N005 C00B 1.3625(16) . ?
N005 C00Y 1.3856(17) . ?
N005 C00Q 1.4748(16) . ?
N006 C00I 1.3974(16) . ?
N006 C00E 1.4169(15) . ?
N006 C00D 1.4358(15) . ?
N007 C00B 1.3580(16) . ?
N007 C00Z 1.3844(17) . ?
N007 C00P 1.4668(17) . ?
N008 C00C 1.3663(16) . ?
N008 C012 1.3874(17) . ?
N008 C00T 1.4755(17) . ?
N009 C00C 1.3642(16) . ?
N009 C014 1.3865(17) . ?
N009 C00U 1.4683(17) . ?
C00A C00H 1.4011(18) . ?
C00A C00F 1.4018(18) . ?
C00D C00N 1.3977(18) . ?
C00D C00K 1.4067(18) . ?
C00E C00G 1.3434(17) . ?
C00F C00L 1.3965(18) . ?
C00F C00J 1.5127(19) . ?
C00H C00R 1.3962(18) . ?
C00H C00O 1.5211(18) . ?
C00I C00M 1.3347(19) . ?
C00I H00I 0.9500 . ?
C00J C017 1.523(2) . ?
C00J C01I 1.527(2) . ?
C00J H00J 1.0000 . ?
C00K C00V 1.3916(19) . ?
C00K C00X 1.5146(19) . ?
C00L C00S 1.384(2) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N C011 1.3928(19) . ?
C00N C016 1.5168(19) . ?
C00O C01G 1.5284(19) . ?
C00O C018 1.5322(19) . ?
C00O H00O 1.0000 . ?
C00P C01E 1.517(2) . ?
C00P C01B 1.525(2) . ?
C00P H00P 1.0000 . ?
C00Q C013 1.518(2) . ?
C00Q C01D 1.5261(19) . ?
C00Q H00Q 1.0000 . ?
C00R C00S 1.388(2) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T C00W 1.5229(19) . ?
C00T C01F 1.5284(19) . ?
C00T H00T 1.0000 . ?
C00U C01C 1.5188(18) . ?
C00U C019 1.5290(19) . ?
C00U H00U 1.0000 . ?
C00V C010 1.382(2) . ?
C00V H00V 0.9500 . ?
C00W H00A 0.9800 . ?
C00W H00B 0.9800 . ?
C00W H00C 0.9800 . ?
C00X C01A 1.5292(19) . ?
C00X C015 1.5302(19) . ?
C00X H00X 1.0000 . ?
C00Y C00Z 1.338(2) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 C011 1.378(2) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 C014 1.339(2) . ?
C012 H012 0.9500 . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 H014 0.9500 . ?
C015 H01D 0.9800 . ?
C015 H01E 0.9800 . ?
C015 H01F 0.9800 . ?
C016 C01H 1.527(2) . ?
C016 C01J 1.530(2) . ?
C016 H016 1.0000 . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C017 H01I 0.9800 . ?
C018 H01J 0.9800 . ?
C018 H01K 0.9800 . ?
C018 H01L 0.9800 . ?
C019 H01M 0.9800 . ?
C019 H01N 0.9800 . ?
C019 H01O 0.9800 . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01B H01S 0.9800 . ?
C01B H01T 0.9800 . ?
C01B H01U 0.9800 . ?
C01C H01V 0.9800 . ?
C01C H01W 0.9800 . ?
C01C H01X 0.9800 . ?
C01D H01Y 0.9800 . ?
C01D H01Z 0.9800 . ?
C01D H013 0.9800 . ?
C01E H015 0.9800 . ?
C01E H017 0.9800 . ?
C01E H018 0.9800 . ?
C01F H019 0.9800 . ?
C01F H020 0.9800 . ?
C01F H021 0.9800 . ?
C01G H022 0.9800 . ?
C01G H023 0.9800 . ?
C01G H024 0.9800 . ?
C01H H025 0.9800 . ?
C01H H026 0.9800 . ?
C01H H027 0.9800 . ?
C01I H028 0.9800 . ?
C01I H029 0.9800 . ?
C01I H02A 0.9800 . ?
C01J H02B 0.9800 . ?
C01J H02C 0.9800 . ?
C01J H02D 0.9800 . ?
C01K C01L 1.375(3) . ?
C01K C01M 1.375(3) . ?
C01K H02E 0.9500 . ?
C01L C01P 1.385(3) . ?
C01L H02F 0.9500 . ?
C01M C01N 1.382(3) . ?
C01M H02G 0.9500 . ?
C01N C01O 1.365(4) . ?
C01N H02H 0.9500 . ?
C01O C01P 1.373(4) . ?
C01O H02I 0.9500 . ?
C01P H02J 0.9500 . ?

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
C00B Ni01 C00C 96.26(5) . . ?
C00B Ni01 S002 90.17(4) . . ?
C00C Ni01 S002 168.44(4) . . ?
C00B Ni01 S003 167.35(4) . . ?
C00C Ni01 S003 95.39(4) . . ?
S002 Ni01 S003 79.199(13) . . ?
C00G S002 Ni01 88.80(4) . . ?
C00G S003 Ni01 87.97(4) . . ?
C00M N004 C00E 109.00(10) . . ?
C00M N004 C00A 121.33(10) . . ?
C00E N004 C00A 124.17(10) . . ?
C00B N005 C00Y 111.12(11) . . ?
C00B N005 C00Q 124.39(10) . . ?
C00Y N005 C00Q 124.45(11) . . ?
C00I N006 C00E 109.38(10) . . ?
C00I N006 C00D 121.39(10) . . ?
C00E N006 C00D 129.16(10) . . ?
C00B N007 C00Z 111.11(11) . . ?
C00B N007 C00P 123.85(11) . . ?
C00Z N007 C00P 125.01(11) . . ?
C00C N008 C012 110.92(11) . . ?
C00C N008 C00T 125.62(11) . . ?
C012 N008 C00T 123.43(11) . . ?
C00C N009 C014 111.29(11) . . ?
C00C N009 C00U 124.24(11) . . ?
C014 N009 C00U 124.45(11) . . ?
C00H C00A C00F 122.21(11) . . ?
C00H C00A N004 119.58(11) . . ?
C00F C00A N004 118.20(11) . . ?
N007 C00B N005 103.97(10) . . ?
N007 C00B Ni01 128.00(9) . . ?
N005 C00B Ni01 127.96(9) . . ?
N009 C00C N008 103.83(10) . . ?
N009 C00C Ni01 129.10(9) . . ?
N008 C00C Ni01 127.05(9) . . ?
C00N C00D C00K 121.32(12) . . ?
C00N C00D N006 118.50(11) . . ?
C00K C00D N006 120.05(11) . . ?
C00G C00E N006 128.21(11) . . ?
C00G C00E N004 127.72(11) . . ?
N006 C00E N004 104.03(10) . . ?
C00L C00F C00A 117.85(12) . . ?
C00L C00F C00J 121.20(12) . . ?
C00A C00F C00J 120.95(11) . . ?
C00E C00G S002 127.25(9) . . ?
C00E C00G S003 128.88(9) . . ?
S002 C00G S003 103.84(6) . . ?
C00R C00H C00A 117.90(12) . . ?
C00R C00H C00O 120.50(12) . . ?
C00A C00H C00O 121.60(11) . . ?
C00M C00I N006 108.87(11) . . ?
C00M C00I H00I 125.6 . . ?
N006 C00I H00I 125.6 . . ?
C00F C00J C017 112.12(12) . . ?
C00F C00J C01I 111.45(12) . . ?
C017 C00J C01I 110.59(13) . . ?
C00F C00J H00J 107.5 . . ?
C017 C00J H00J 107.5 . . ?
C01I C00J H00J 107.5 . . ?
C00V C00K C00D 117.80(12) . . ?
C00V C00K C00X 120.90(12) . . ?
C00D C00K C00X 121.26(11) . . ?
C00S C00L C00F 120.88(13) . . ?
C00S C00L H00L 119.6 . . ?
C00F C00L H00L 119.6 . . ?
C00I C00M N004 108.70(11) . . ?
C00I C00M H00M 125.6 . . ?
N004 C00M H00M 125.6 . . ?
C011 C00N C00D 118.37(13) . . ?
C011 C00N C016 119.39(12) . . ?
C00D C00N C016 122.19(12) . . ?
C00H C00O C01G 111.46(11) . . ?
C00H C00O C018 111.16(11) . . ?
C01G C00O C018 111.68(12) . . ?
C00H C00O H00O 107.4 . . ?
C01G C00O H00O 107.4 . . ?
C018 C00O H00O 107.4 . . ?
N007 C00P C01E 110.37(11) . . ?
N007 C00P C01B 110.52(12) . . ?
C01E C00P C01B 113.07(12) . . ?
N007 C00P H00P 107.5 . . ?
C01E C00P H00P 107.5 . . ?
C01B C00P H00P 107.5 . . ?
N005 C00Q C013 110.57(11) . . ?
N005 C00Q C01D 110.97(12) . . ?
C013 C00Q C01D 111.53(12) . . ?
N005 C00Q H00Q 107.9 . . ?
C013 C00Q H00Q 107.9 . . ?
C01D C00Q H00Q 107.9 . . ?
C00S C00R C00H 120.76(13) . . ?
C00S C00R H00R 119.6 . . ?
C00H C00R H00R 119.6 . . ?
C00L C00S C00R 120.36(12) . . ?
C00L C00S H00S 119.8 . . ?
C00R C00S H00S 119.8 . . ?
N008 C00T C00W 110.69(11) . . ?
N008 C00T C01F 110.24(11) . . ?
C00W C00T C01F 111.72(11) . . ?
N008 C00T H00T 108.0 . . ?
C00W C00T H00T 108.0 . . ?
C01F C00T H00T 108.0 . . ?
N009 C00U C01C 111.26(11) . . ?
N009 C00U C019 110.15(11) . . ?
C01C C00U C019 111.74(11) . . ?
N009 C00U H00U 107.8 . . ?
C01C C00U H00U 107.8 . . ?
C019 C00U H00U 107.8 . . ?
C010 C00V C00K 121.55(13) . . ?
C010 C00V H00V 119.2 . . ?
C00K C00V H00V 119.2 . . ?
C00T C00W H00A 109.5 . . ?
C00T C00W H00B 109.5 . . ?
H00A C00W H00B 109.5 . . ?
C00T C00W H00C 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
C00K C00X C01A 109.69(11) . . ?
C00K C00X C015 113.14(12) . . ?
C01A C00X C015 110.87(12) . . ?
C00K C00X H00X 107.6 . . ?
C01A C00X H00X 107.6 . . ?
C015 C00X H00X 107.6 . . ?
C00Z C00Y N005 106.73(12) . . ?
C00Z C00Y H00Y 126.6 . . ?
N005 C00Y H00Y 126.6 . . ?
C00Y C00Z N007 107.08(12) . . ?
C00Y C00Z H00Z 126.5 . . ?
N007 C00Z H00Z 126.5 . . ?
C011 C010 C00V 119.65(13) . . ?
C011 C010 H010 120.2 . . ?
C00V C010 H010 120.2 . . ?
C010 C011 C00N 121.20(13) . . ?
C010 C011 H011 119.4 . . ?
C00N C011 H011 119.4 . . ?
C014 C012 N008 107.19(12) . . ?
C014 C012 H012 126.4 . . ?
N008 C012 H012 126.4 . . ?
C00Q C013 H01A 109.5 . . ?
C00Q C013 H01B 109.5 . . ?
H01A C013 H01B 109.5 . . ?
C00Q C013 H01C 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C012 C014 N009 106.77(12) . . ?
C012 C014 H014 126.6 . . ?
N009 C014 H014 126.6 . . ?
C00X C015 H01D 109.5 . . ?
C00X C015 H01E 109.5 . . ?
H01D C015 H01E 109.5 . . ?
C00X C015 H01F 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
C00N C016 C01H 111.17(14) . . ?
C00N C016 C01J 109.89(13) . . ?
C01H C016 C01J 111.48(14) . . ?
C00N C016 H016 108.1 . . ?
C01H C016 H016 108.1 . . ?
C01J C016 H016 108.1 . . ?
C00J C017 H01G 109.5 . . ?
C00J C017 H01H 109.5 . . ?
H01G C017 H01H 109.5 . . ?
C00J C017 H01I 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C00O C018 H01J 109.5 . . ?
C00O C018 H01K 109.5 . . ?
H01J C018 H01K 109.5 . . ?
C00O C018 H01L 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
C00U C019 H01M 109.5 . . ?
C00U C019 H01N 109.5 . . ?
H01M C019 H01N 109.5 . . ?
C00U C019 H01O 109.5 . . ?
H01M C019 H01O 109.5 . . ?
H01N C019 H01O 109.5 . . ?
C00X C01A H01P 109.5 . . ?
C00X C01A H01Q 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
C00X C01A H01R 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
C00P C01B H01S 109.5 . . ?
C00P C01B H01T 109.5 . . ?
H01S C01B H01T 109.5 . . ?
C00P C01B H01U 109.5 . . ?
H01S C01B H01U 109.5 . . ?
H01T C01B H01U 109.5 . . ?
C00U C01C H01V 109.5 . . ?
C00U C01C H01W 109.5 . . ?
H01V C01C H01W 109.5 . . ?
C00U C01C H01X 109.5 . . ?
H01V C01C H01X 109.5 . . ?
H01W C01C H01X 109.5 . . ?
C00Q C01D H01Y 109.5 . . ?
C00Q C01D H01Z 109.5 . . ?
H01Y C01D H01Z 109.5 . . ?
C00Q C01D H013 109.5 . . ?
H01Y C01D H013 109.5 . . ?
H01Z C01D H013 109.5 . . ?
C00P C01E H015 109.5 . . ?
C00P C01E H017 109.5 . . ?
H015 C01E H017 109.5 . . ?
C00P C01E H018 109.5 . . ?
H015 C01E H018 109.5 . . ?
H017 C01E H018 109.5 . . ?
C00T C01F H019 109.5 . . ?
C00T C01F H020 109.5 . . ?
H019 C01F H020 109.5 . . ?
C00T C01F H021 109.5 . . ?
H019 C01F H021 109.5 . . ?
H020 C01F H021 109.5 . . ?
C00O C01G H022 109.5 . . ?
C00O C01G H023 109.5 . . ?
H022 C01G H023 109.5 . . ?
C00O C01G H024 109.5 . . ?
H022 C01G H024 109.5 . . ?
H023 C01G H024 109.5 . . ?
C016 C01H H025 109.5 . . ?
C016 C01H H026 109.5 . . ?
H025 C01H H026 109.5 . . ?
C016 C01H H027 109.5 . . ?
H025 C01H H027 109.5 . . ?
H026 C01H H027 109.5 . . ?
C00J C01I H028 109.5 . . ?
C00J C01I H029 109.5 . . ?
H028 C01I H029 109.5 . . ?
C00J C01I H02A 109.5 . . ?
H028 C01I H02A 109.5 . . ?
H029 C01I H02A 109.5 . . ?
C016 C01J H02B 109.5 . . ?
C016 C01J H02C 109.5 . . ?
H02B C01J H02C 109.5 . . ?
C016 C01J H02D 109.5 . . ?
H02B C01J H02D 109.5 . . ?
H02C C01J H02D 109.5 . . ?
C01L C01K C01M 119.75(18) . . ?
C01L C01K H02E 120.1 . . ?
C01M C01K H02E 120.1 . . ?
C01K C01L C01P 119.6(2) . . ?
C01K C01L H02F 120.2 . . ?
C01P C01L H02F 120.2 . . ?
C01K C01M C01N 120.4(2) . . ?
C01K C01M H02G 119.8 . . ?
C01N C01M H02G 119.8 . . ?
C01O C01N C01M 119.8(2) . . ?
C01O C01N H02H 120.1 . . ?
C01M C01N H02H 120.1 . . ?
C01N C01O C01P 120.1(2) . . ?
C01N C01O H02I 120.0 . . ?
C01P C01O H02I 120.0 . . ?
C01O C01P C01L 120.3(2) . . ?
C01O C01P H02J 119.8 . . ?
C01L C01P H02J 119.8 . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_Compound_2d
_database_code_depnum_ccdc_archive 'CCDC 2409882'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C28 H42 N6 Ni S2), C4 H8 O'
_chemical_formula_sum            'C116 H176 N24 Ni4 O S8'
_chemical_formula_weight         2414.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   41.9148(2)
_cell_length_b                   41.9148(2)
_cell_length_c                   19.73740(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     30030.0(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    48822
_cell_measurement_theta_min      2.1120
_cell_measurement_theta_max      77.0460

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             11592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    2.192
_shelx_estimated_absorpt_T_min   0.423
_shelx_estimated_absorpt_T_max   0.619
_exptl_absorpt_correction_T_min  0.77883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            67581
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.308
_diffrn_reflns_theta_max         77.486
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13943
_reflns_number_gt                13223
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
'The thf molecule is placed on a symmetry element of the unit cell and was therefore refined using Part -1, -2'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0845P)²+68.7143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13943
_refine_ls_number_parameters     720
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_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
Ni01 Ni 0.37326(2) 0.48221(2) 0.63920(2) 0.02525(9) Uani 1 1 d . . . . .
Ni02 Ni 0.54226(2) 0.43106(2) 0.73259(2) 0.03117(10) Uani 1 1 d . . . . .
O1_9 O 0.6821(14) 0.3197(15) 0.776(2) 0.188(12) Uiso 0.125 1 d G U P A -1
C2_9 C 0.684(2) 0.3197(19) 0.704(2) 0.184(12) Uiso 0.125 1 d G U P A -1
H2A_9 H 0.669781 0.294221 0.686408 0.220 Uiso 0.125 1 calc R U P A -1
H2B_9 H 0.710110 0.330031 0.689392 0.220 Uiso 0.125 1 calc R U P A -1
C3_9 C 0.669(2) 0.3432(18) 0.6753(17) 0.185(12) Uiso 0.125 1 d G U P A -1
H3A_9 H 0.688573 0.366366 0.655684 0.221 Uiso 0.125 1 calc R U P A -1
H3B_9 H 0.650109 0.329546 0.639687 0.221 Uiso 0.125 1 calc R U P A -1
C4_9 C 0.651(2) 0.351(3) 0.736(2) 0.185(12) Uiso 0.125 1 d G U P A -1
H4A_9 H 0.624293 0.340942 0.728105 0.222 Uiso 0.125 1 calc R U P A -1
H4B_9 H 0.662650 0.377963 0.743680 0.222 Uiso 0.125 1 calc R U P A -1
C5_9 C 0.6576(19) 0.332(2) 0.7960(16) 0.188(12) Uiso 0.125 1 d G U P A -1
H5A_9 H 0.668360 0.349634 0.834211 0.226 Uiso 0.125 1 calc R U P A -1
H5B_9 H 0.633923 0.310978 0.811192 0.226 Uiso 0.125 1 calc R U P A -1
O1_7 O 0.4120(4) 0.6772(3) 0.6416(8) 0.123(4) Uiso 0.25 1 d G U P B -1
C2_7 C 0.3791(4) 0.6529(4) 0.6772(7) 0.118(4) Uiso 0.25 1 d G U P B -1
H2A_7 H 0.362501 0.663270 0.678517 0.141 Uiso 0.25 1 calc R U P B -1
H2B_7 H 0.385121 0.649750 0.724375 0.141 Uiso 0.25 1 calc R U P B -1
C3_7 C 0.3602(4) 0.6156(4) 0.6409(9) 0.122(4) Uiso 0.25 1 d G U P B -1
H3A_7 H 0.361848 0.596705 0.668304 0.146 Uiso 0.25 1 calc R U P B -1
H3B_7 H 0.333910 0.607365 0.632535 0.146 Uiso 0.25 1 calc R U P B -1
C4_7 C 0.3810(5) 0.6222(4) 0.5742(8) 0.122(4) Uiso 0.25 1 d G U P B -1
H4A_7 H 0.364319 0.617226 0.535163 0.147 Uiso 0.25 1 calc R U P B -1
H4B_7 H 0.392029 0.606205 0.570755 0.147 Uiso 0.25 1 calc R U P B -1
C5_7 C 0.4110(5) 0.6629(5) 0.5759(7) 0.128(4) Uiso 0.25 1 d G U P B -1
H5A_7 H 0.435237 0.665323 0.565134 0.154 Uiso 0.25 1 calc R U P B -1
H5B_7 H 0.405726 0.676851 0.541628 0.154 Uiso 0.25 1 calc R U P B -1
O1_8 O 0.3187(8) 0.6674(9) 0.4934(15) 0.139(8) Uiso 0.125 1 d G U P C -2
C2_8 C 0.3118(8) 0.6329(10) 0.4677(18) 0.134(8) Uiso 0.125 1 d G U P C -2
H2A_8 H 0.312211 0.633405 0.417526 0.161 Uiso 0.125 1 calc R U P C -2
H2B_8 H 0.287251 0.613122 0.482583 0.161 Uiso 0.125 1 calc R U P C -2
C3_8 C 0.3416(11) 0.6252(9) 0.494(2) 0.130(8) Uiso 0.125 1 d G U P C -2
H3A_8 H 0.331262 0.604905 0.527729 0.157 Uiso 0.125 1 calc R U P C -2
H3B_8 H 0.352673 0.618305 0.456515 0.157 Uiso 0.125 1 calc R U P C -2
C4_8 C 0.3704(9) 0.6612(11) 0.527(2) 0.129(8) Uiso 0.125 1 d G U P C -2
H4A_8 H 0.394528 0.670938 0.504260 0.155 Uiso 0.125 1 calc R U P C -2
H4B_8 H 0.373329 0.657376 0.575641 0.155 Uiso 0.125 1 calc R U P C -2
C5_8 C 0.3554(8) 0.6875(8) 0.5183(19) 0.136(8) Uiso 0.125 1 d G U P C -2
H5A_8 H 0.355733 0.699009 0.562382 0.163 Uiso 0.125 1 calc R U P C -2
H5B_8 H 0.371006 0.707363 0.486078 0.163 Uiso 0.125 1 calc R U P C -2
S1_1 S 0.33297(2) 0.44743(2) 0.56346(3) 0.03298(12) Uani 1 1 d . . . . .
C2_1 C 0.32416(6) 0.48368(6) 0.54599(11) 0.0332(4) Uani 1 1 d . . . . .
S3_1 S 0.35233(2) 0.51803(2) 0.60561(3) 0.03371(12) Uani 1 1 d . . . . .
C4_1 C 0.30398(6) 0.48619(7) 0.49564(12) 0.0380(5) Uani 1 1 d . . . . .
N5_1 N 0.28551(6) 0.46089(6) 0.44213(10) 0.0429(5) Uani 1 1 d . . . . .
C6_1 C 0.27019(7) 0.47555(9) 0.39865(12) 0.0491(6) Uani 1 1 d . . . . .
C7_1 C 0.24986(8) 0.46107(11) 0.34030(14) 0.0583(8) Uani 1 1 d . . . . .
H024_1 H 0.244575 0.437733 0.323271 0.070 Uiso 1 1 calc R U . . .
C8_1 C 0.23734(10) 0.48243(13) 0.30725(15) 0.0752(11) Uani 1 1 d . . . . .
H02O_1 H 0.223329 0.473409 0.266823 0.090 Uiso 1 1 calc R U . . .
C9_1 C 0.24495(11) 0.51608(13) 0.33221(15) 0.0746(11) Uani 1 1 d . . . . .
H02P_1 H 0.236103 0.529884 0.308672 0.090 Uiso 1 1 calc R U . . .
C10_1 C 0.26545(10) 0.53048(11) 0.39151(15) 0.0637(9) Uani 1 1 d . . . . .
H029_1 H 0.270572 0.553731 0.408768 0.076 Uiso 1 1 calc R U . . .
C11_1 C 0.27801(8) 0.50966(9) 0.42416(13) 0.0500(6) Uani 1 1 d . . . . .
N12_1 N 0.29851(7) 0.51638(7) 0.48311(11) 0.0478(5) Uani 1 1 d . . . . .
C13_1 C 0.28040(9) 0.42466(9) 0.43218(16) 0.0590(8) Uani 1 1 d . . . . .
H014_1 H 0.254067 0.406878 0.427316 0.088 Uiso 1 1 calc R U . . .
H017_1 H 0.290208 0.417952 0.471311 0.088 Uiso 1 1 calc R U . . .
H018_1 H 0.293441 0.424456 0.391117 0.088 Uiso 1 1 calc R U . . .
C14_1 C 0.29477(14) 0.53771(12) 0.53720(19) 0.0840(13) Uani 1 1 d . . . . .
H02W_1 H 0.279502 0.547906 0.521620 0.126 Uiso 1 1 calc R U . . .
H02X_1 H 0.319186 0.557860 0.550020 0.126 Uiso 1 1 calc R U . . .
H02Y_1 H 0.283100 0.521770 0.576494 0.126 Uiso 1 1 calc R U . . .
C1_2 C 0.38080(6) 0.44315(6) 0.66774(11) 0.0322(4) Uani 1 1 d . . . . .
N2_2 N 0.35627(6) 0.41222(6) 0.70194(11) 0.0440(5) Uani 1 1 d . . . . .
C3_2 C 0.37106(11) 0.38972(10) 0.71400(18) 0.0717(10) Uani 1 1 d . . . . .
H012_2 H 0.359253 0.366616 0.736609 0.086 Uiso 1 1 calc R U . . .
C4_2 C 0.40487(11) 0.40644(11) 0.68806(17) 0.0689(10) Uani 1 1 d . . . . .
H01W_2 H 0.421804 0.397628 0.688780 0.083 Uiso 1 1 calc R U . . .
N5_2 N 0.41067(6) 0.43917(7) 0.65979(10) 0.0431(5) Uani 1 1 d . . . . .
C6_2 C 0.44465(6) 0.46562(8) 0.62467(12) 0.0442(6) Uani 1 1 d . . . . .
H6_2 H 0.440657 0.485045 0.603607 0.053 Uiso 1 1 calc R U . . .
C7_2 C 0.45378(8) 0.44638(9) 0.56857(13) 0.0498(6) Uani 1 1 d . . . . .
H01A_2 H 0.473787 0.464862 0.540519 0.075 Uiso 1 1 calc R U . . .
H01B_2 H 0.431919 0.431967 0.540380 0.075 Uiso 1 1 calc R U . . .
H01C_2 H 0.461484 0.429947 0.588799 0.075 Uiso 1 1 calc R U . . .
C8_2 C 0.47605(8) 0.48401(13) 0.67565(16) 0.0749(11) Uani 1 1 d . . . . .
H026_2 H 0.497874 0.503724 0.653172 0.112 Uiso 1 1 calc R U . . .
H027_2 H 0.481831 0.465700 0.693720 0.112 Uiso 1 1 calc R U . . .
H028_2 H 0.468644 0.494412 0.712817 0.112 Uiso 1 1 calc R U . . .
C9_2 C 0.31880(7) 0.40272(7) 0.72237(14) 0.0448(6) Uani 1 1 d . . . . .
H9_2 H 0.315386 0.424128 0.711542 0.054 Uiso 1 1 calc R U . . .
C10_2 C 0.29066(10) 0.36976(8) 0.68227(19) 0.0678(9) Uani 1 1 d . . . . .
H02A_2 H 0.265795 0.363957 0.695509 0.102 Uiso 1 1 calc R U . . .
H02B_2 H 0.293794 0.348522 0.691584 0.102 Uiso 1 1 calc R U . . .
H02C_2 H 0.294205 0.375493 0.633767 0.102 Uiso 1 1 calc R U . . .
C11_2 C 0.31376(10) 0.39586(9) 0.79874(16) 0.0610(8) Uani 1 1 d . . . . .
H01Y_2 H 0.289406 0.391563 0.812116 0.092 Uiso 1 1 calc R U . . .
H01Z_2 H 0.332840 0.417430 0.822868 0.092 Uiso 1 1 calc R U . . .
H010_2 H 0.315815 0.374209 0.810187 0.092 Uiso 1 1 calc R U . . .
C1_3 C 0.41273(6) 0.51855(6) 0.69295(11) 0.0362(5) Uani 1 1 d . . . . .
N2_3 N 0.41848(6) 0.51877(6) 0.76068(10) 0.0434(5) Uani 1 1 d . . . . .
C3_3 C 0.45105(8) 0.54952(9) 0.77982(15) 0.0614(8) Uani 1 1 d . . . . .
H025_3 H 0.460707 0.555591 0.824472 0.074 Uiso 1 1 calc R U . . .
C4_3 C 0.46631(8) 0.56899(9) 0.72415(16) 0.0668(9) Uani 1 1 d . . . . .
H01X_3 H 0.488933 0.591619 0.721327 0.080 Uiso 1 1 calc R U . . .
N5_3 N 0.44281(6) 0.54987(6) 0.67074(11) 0.0497(6) Uani 1 1 d . . . . .
C6_3 C 0.39350(8) 0.49049(8) 0.80809(12) 0.0470(6) Uani 1 1 d . . . . .
H6_3 H 0.371963 0.471631 0.781574 0.056 Uiso 1 1 calc R U . . .
C7_3 C 0.41199(11) 0.47116(12) 0.84136(16) 0.0707(9) Uani 1 1 d . . . . .
H02Q_3 H 0.394339 0.451555 0.871151 0.106 Uiso 1 1 calc R U . . .
H02R_3 H 0.433158 0.489005 0.868054 0.106 Uiso 1 1 calc R U . . .
H02S_3 H 0.420386 0.460478 0.806315 0.106 Uiso 1 1 calc R U . . .
C8_3 C 0.37901(10) 0.50727(10) 0.85966(16) 0.0645(8) Uani 1 1 d . . . . .
H01T_3 H 0.360715 0.487769 0.888820 0.097 Uiso 1 1 calc R U . . .
H01U_3 H 0.367532 0.519479 0.835859 0.097 Uiso 1 1 calc R U . . .
H01V_3 H 0.399473 0.525333 0.887453 0.097 Uiso 1 1 calc R U . . .
C9_3 C 0.44906(9) 0.56350(8) 0.60081(14) 0.0687(10) Uani 1 1 d . . . . .
H011_3 H 0.428348 0.544884 0.572387 0.082 Uiso 1 1 calc R U . . .
C10_3 C 0.48478(10) 0.56774(13) 0.57287(19) 0.1042(19) Uani 1 1 d . . . . .
H032_3 H 0.488386 0.577060 0.526325 0.156 Uiso 1 1 calc R U . . .
H033_3 H 0.483537 0.543764 0.573194 0.156 Uiso 1 1 calc R U . . .
H034_3 H 0.505446 0.585137 0.601083 0.156 Uiso 1 1 calc R U . . .
C11_3 C 0.44809(14) 0.59918(9) 0.5980(2) 0.1000(17) Uani 1 1 d . . . . .
H02Z_3 H 0.451529 0.607972 0.551130 0.150 Uiso 1 1 calc R U . . .
H030_3 H 0.467869 0.617754 0.626359 0.150 Uiso 1 1 calc R U . . .
H031_3 H 0.424248 0.594867 0.614814 0.150 Uiso 1 1 calc R U . . .
S1_4 S 0.50515(2) 0.40608(2) 0.81868(2) 0.03591(13) Uani 1 1 d . . . . .
C2_4 C 0.46901(6) 0.37941(5) 0.76136(10) 0.0306(4) Uani 1 1 d . . . . .
S3_4 S 0.49149(2) 0.39044(2) 0.68122(3) 0.03596(13) Uani 1 1 d . . . . .
C4_4 C 0.43324(6) 0.35660(5) 0.77472(10) 0.0306(4) Uani 1 1 d . . . . .
N5_4 N 0.40551(6) 0.33242(5) 0.72885(10) 0.0395(4) Uani 1 1 d . . . . .
C6_4 C 0.37129(7) 0.31678(6) 0.75986(14) 0.0431(6) Uani 1 1 d . . . . .
C7_4 C 0.33627(8) 0.29377(7) 0.73496(18) 0.0627(9) Uani 1 1 d . . . . .
H020_4 H 0.332425 0.284204 0.690201 0.075 Uiso 1 1 calc R U . . .
C8_4 C 0.30645(8) 0.28511(8) 0.7790(2) 0.0750(12) Uani 1 1 d . . . . .
H02M_4 H 0.282036 0.269676 0.763030 0.090 Uiso 1 1 calc R U . . .
C9_4 C 0.31169(8) 0.29829(9) 0.8439(2) 0.0676(10) Uani 1 1 d . . . . .
H02N_4 H 0.290912 0.292020 0.871802 0.081 Uiso 1 1 calc R U . . .
C10_4 C 0.34705(7) 0.32081(7) 0.86966(17) 0.0530(7) Uani 1 1 d . . . . .
H01M_4 H 0.350857 0.329730 0.914889 0.064 Uiso 1 1 calc R U . . .
C11_4 C 0.37649(6) 0.32962(6) 0.82631(13) 0.0396(5) Uani 1 1 d . . . . .
N12_4 N 0.41414(5) 0.35180(5) 0.83650(10) 0.0344(4) Uani 1 1 d . . . . .
C13_4 C 0.41165(11) 0.31961(9) 0.66545(14) 0.0740(11) Uani 1 1 d . . . . .
H02D_4 H 0.392994 0.293643 0.659150 0.111 Uiso 1 1 calc R U . . .
H02E_4 H 0.436213 0.322174 0.665504 0.111 Uiso 1 1 calc R U . . .
H02F_4 H 0.409956 0.334253 0.628400 0.111 Uiso 1 1 calc R U . . .
C14_4 C 0.42829(8) 0.37475(9) 0.89561(15) 0.0613(8) Uani 1 1 d . . . . .
H01Q_4 H 0.412546 0.362050 0.934619 0.092 Uiso 1 1 calc R U . . .
H01R_4 H 0.428573 0.397983 0.887820 0.092 Uiso 1 1 calc R U . . .
H01S_4 H 0.453407 0.379869 0.904685 0.092 Uiso 1 1 calc R U . . .
C1_5 C 0.57190(7) 0.44472(6) 0.65267(12) 0.0377(5) Uani 1 1 d . . . . .
N2_5 N 0.58318(6) 0.42395(6) 0.61869(11) 0.0462(5) Uani 1 1 d . . . . .
C3_5 C 0.60477(8) 0.44303(8) 0.56299(14) 0.0536(7) Uani 1 1 d . . . . .
H3_5 H 0.615646 0.434176 0.531420 0.064 Uiso 1 1 calc R U . . .
C4_5 C 0.60731(8) 0.47608(7) 0.56234(13) 0.0491(6) Uani 1 1 d . . . . .
H4_5 H 0.620390 0.495263 0.530442 0.059 Uiso 1 1 calc R U . . .
N5_5 N 0.58716(6) 0.47695(5) 0.61722(10) 0.0390(4) Uani 1 1 d . . . . .
C6_5 C 0.57173(9) 0.38540(7) 0.63554(15) 0.0528(6) Uani 1 1 d . . . . .
H6_5 H 0.558958 0.379491 0.680427 0.063 Uiso 1 1 calc R U . . .
C7_5 C 0.54456(10) 0.35978(8) 0.58291(17) 0.0630(8) Uani 1 1 d . . . . .
H02T_5 H 0.534105 0.334193 0.597960 0.094 Uiso 1 1 calc R U . . .
H02U_5 H 0.557295 0.363098 0.539618 0.094 Uiso 1 1 calc R U . . .
H02V_5 H 0.524734 0.365511 0.577196 0.094 Uiso 1 1 calc R U . . .
C8_5 C 0.60481(11) 0.38009(10) 0.6414(2) 0.0711(9) Uani 1 1 d . . . . .
H02J_5 H 0.596777 0.354983 0.656936 0.107 Uiso 1 1 calc R U . . .
H02K_5 H 0.622330 0.397808 0.674071 0.107 Uiso 1 1 calc R U . . .
H02L_5 H 0.616735 0.384057 0.597082 0.107 Uiso 1 1 calc R U . . .
C9_5 C 0.58331(7) 0.50879(6) 0.63435(12) 0.0395(5) Uani 1 1 d . . . . .
H9_5 H 0.564884 0.501431 0.671810 0.047 Uiso 1 1 calc R U . . .
C10_5 C 0.56884(8) 0.52012(8) 0.57377(14) 0.0516(6) Uani 1 1 d . . . . .
H01G_5 H 0.564054 0.539857 0.587179 0.077 Uiso 1 1 calc R U . . .
H01H_5 H 0.545937 0.498881 0.557687 0.077 Uiso 1 1 calc R U . . .
H01I_5 H 0.587209 0.528944 0.537383 0.077 Uiso 1 1 calc R U . . .
C11_5 C 0.62000(8) 0.54041(7) 0.65989(16) 0.0521(6) Uani 1 1 d . . . . .
H01D_5 H 0.617258 0.561814 0.669982 0.078 Uiso 1 1 calc R U . . .
H01E_5 H 0.638900 0.547000 0.624964 0.078 Uiso 1 1 calc R U . . .
H01F_5 H 0.627349 0.532700 0.701091 0.078 Uiso 1 1 calc R U . . .
C1_6 C 0.58001(6) 0.46832(6) 0.78659(11) 0.0337(4) Uani 1 1 d . . . . .
N2_6 N 0.57802(5) 0.49579(5) 0.82036(10) 0.0378(4) Uani 1 1 d . . . . .
C3_6 C 0.61085(7) 0.51810(7) 0.85374(14) 0.0449(5) Uani 1 1 d . . . . .
H3_6 H 0.616326 0.538964 0.880812 0.054 Uiso 1 1 calc R U . . .
C4_6 C 0.63353(7) 0.50492(7) 0.84095(13) 0.0438(5) Uani 1 1 d . . . . .
H4_6 H 0.658020 0.514658 0.857074 0.053 Uiso 1 1 calc R U . . .
N5_6 N 0.61447(5) 0.47452(5) 0.79992(10) 0.0379(4) Uani 1 1 d . . . . .
C6_6 C 0.54614(7) 0.50159(7) 0.82253(14) 0.0435(5) Uani 1 1 d . . . . .
H6_6 H 0.526619 0.482894 0.792231 0.052 Uiso 1 1 calc R U . . .
C7_6 C 0.53068(8) 0.49509(9) 0.89430(16) 0.0570(7) Uani 1 1 d . . . . .
H021_6 H 0.508897 0.498008 0.895176 0.085 Uiso 1 1 calc R U . . .
H022_6 H 0.549415 0.512993 0.925108 0.085 Uiso 1 1 calc R U . . .
H023_6 H 0.523779 0.470083 0.908750 0.085 Uiso 1 1 calc R U . . .
C8_6 C 0.55624(8) 0.53971(7) 0.79624(17) 0.0531(6) Uani 1 1 d . . . . .
H01N_6 H 0.534216 0.542207 0.795619 0.080 Uiso 1 1 calc R U . . .
H01O_6 H 0.566176 0.542858 0.750234 0.080 Uiso 1 1 calc R U . . .
H01P_6 H 0.574839 0.558558 0.825980 0.080 Uiso 1 1 calc R U . . .
C9_6 C 0.63042(7) 0.45296(7) 0.77150(13) 0.0445(5) Uani 1 1 d . . . . .
H9_6 H 0.610763 0.431964 0.745079 0.053 Uiso 1 1 calc R U . . .
C10_6 C 0.64303(10) 0.43708(10) 0.82797(16) 0.0629(8) Uani 1 1 d . . . . .
H02G_6 H 0.652242 0.421757 0.808302 0.094 Uiso 1 1 calc R U . . .
H02H_6 H 0.622230 0.422033 0.858045 0.094 Uiso 1 1 calc R U . . .
H02I_6 H 0.662737 0.457232 0.853920 0.094 Uiso 1 1 calc R U . . .
C11_6 C 0.66155(8) 0.47689(9) 0.72311(15) 0.0543(7) Uani 1 1 d . . . . .
H01J_6 H 0.671865 0.462429 0.703891 0.081 Uiso 1 1 calc R U . . .
H01K_6 H 0.680841 0.498080 0.747732 0.081 Uiso 1 1 calc R U . . .
H01L_6 H 0.652018 0.485602 0.686516 0.081 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
Ni01 C1_2 1.901(2) . ?
Ni01 C1_3 1.914(2) . ?
Ni01 S1_1 2.1796(6) . ?
Ni01 S3_1 2.1869(6) . ?
Ni02 C1_6 1.899(2) . ?
Ni02 C1_5 1.910(2) . ?
Ni02 S1_4 2.1849(6) . ?
Ni02 S3_4 2.1984(6) . ?
O1_9 C5_9 1.4214 . ?
O1_9 C2_9 1.4216 . ?
C2_9 C3_9 1.5305 . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 C4_9 1.5267 . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C4_9 C5_9 1.5302 . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 0.9900 . ?
C5_9 H5A_9 0.9900 . ?
C5_9 H5B_9 0.9900 . ?
O1_7 C5_7 1.4216 . ?
O1_7 C2_7 1.4217 . ?
C2_7 C3_7 1.5304 . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 C4_7 1.5269 . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C4_7 C5_7 1.5302 . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
C5_7 H5A_7 0.9900 . ?
C5_7 H5B_7 0.9900 . ?
O1_8 C5_8 1.4215 . ?
O1_8 C2_8 1.4216 . ?
C2_8 C3_8 1.5303 . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 C4_8 1.5269 . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C4_8 C5_8 1.5302 . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4B_8 0.9900 . ?
C5_8 H5A_8 0.9900 . ?
C5_8 H5B_8 0.9900 . ?
S1_1 C2_1 1.768(2) . ?
C2_1 C4_1 1.343(3) . ?
C2_1 S3_1 1.776(2) . ?
C4_1 N12_1 1.416(3) . ?
C4_1 N5_1 1.421(3) . ?
N5_1 C6_1 1.386(3) . ?
N5_1 C13_1 1.437(4) . ?
C6_1 C7_1 1.380(4) . ?
C6_1 C11_1 1.392(4) . ?
C7_1 C8_1 1.404(5) . ?
C7_1 H024_1 0.9500 . ?
C8_1 C9_1 1.373(6) . ?
C8_1 H02O_1 0.9500 . ?
C9_1 C10_1 1.398(5) . ?
C9_1 H02P_1 0.9500 . ?
C10_1 C11_1 1.383(4) . ?
C10_1 H029_1 0.9500 . ?
C11_1 N12_1 1.389(3) . ?
N12_1 C14_1 1.450(4) . ?
C13_1 H014_1 0.9800 . ?
C13_1 H017_1 0.9800 . ?
C13_1 H018_1 0.9800 . ?
C14_1 H02W_1 0.9800 . ?
C14_1 H02X_1 0.9800 . ?
C14_1 H02Y_1 0.9800 . ?
C1_2 N5_2 1.352(3) . ?
C1_2 N2_2 1.364(3) . ?
N2_2 C3_2 1.384(3) . ?
N2_2 C9_2 1.471(3) . ?
C3_2 C4_2 1.330(5) . ?
C3_2 H012_2 0.9500 . ?
C4_2 N5_2 1.385(4) . ?
C4_2 H01W_2 0.9500 . ?
N5_2 C6_2 1.469(3) . ?
C6_2 C8_2 1.524(4) . ?
C6_2 C7_2 1.527(3) . ?
C6_2 H6_2 1.0000 . ?
C7_2 H01A_2 0.9800 . ?
C7_2 H01B_2 0.9800 . ?
C7_2 H01C_2 0.9800 . ?
C8_2 H026_2 0.9800 . ?
C8_2 H027_2 0.9800 . ?
C8_2 H028_2 0.9800 . ?
C9_2 C10_2 1.515(4) . ?
C9_2 C11_2 1.529(4) . ?
C9_2 H9_2 1.0000 . ?
C10_2 H02A_2 0.9800 . ?
C10_2 H02B_2 0.9800 . ?
C10_2 H02C_2 0.9800 . ?
C11_2 H01Y_2 0.9800 . ?
C11_2 H01Z_2 0.9800 . ?
C11_2 H010_2 0.9800 . ?
C1_3 N2_3 1.358(3) . ?
C1_3 N5_3 1.360(3) . ?
N2_3 C3_3 1.381(3) . ?
N2_3 C6_3 1.461(3) . ?
C3_3 C4_3 1.327(5) . ?
C3_3 H025_3 0.9500 . ?
C4_3 N5_3 1.391(3) . ?
C4_3 H01X_3 0.9500 . ?
N5_3 C9_3 1.466(4) . ?
C6_3 C7_3 1.522(4) . ?
C6_3 C8_3 1.525(4) . ?
C6_3 H6_3 1.0000 . ?
C7_3 H02Q_3 0.9800 . ?
C7_3 H02R_3 0.9800 . ?
C7_3 H02S_3 0.9800 . ?
C8_3 H01T_3 0.9800 . ?
C8_3 H01U_3 0.9800 . ?
C8_3 H01V_3 0.9800 . ?
C9_3 C11_3 1.518(6) . ?
C9_3 C10_3 1.520(6) . ?
C9_3 H011_3 1.0000 . ?
C10_3 H032_3 0.9800 . ?
C10_3 H033_3 0.9800 . ?
C10_3 H034_3 0.9800 . ?
C11_3 H02Z_3 0.9800 . ?
C11_3 H030_3 0.9800 . ?
C11_3 H031_3 0.9800 . ?
S1_4 C2_4 1.769(2) . ?
C2_4 C4_4 1.341(3) . ?
C2_4 S3_4 1.780(2) . ?
C4_4 N12_4 1.417(3) . ?
C4_4 N5_4 1.421(3) . ?
N5_4 C6_4 1.386(3) . ?
N5_4 C13_4 1.435(4) . ?
C6_4 C7_4 1.382(3) . ?
C6_4 C11_4 1.393(4) . ?
C7_4 C8_4 1.412(6) . ?
C7_4 H020_4 0.9500 . ?
C8_4 C9_4 1.369(6) . ?
C8_4 H02M_4 0.9500 . ?
C9_4 C10_4 1.396(4) . ?
C9_4 H02N_4 0.9500 . ?
C10_4 C11_4 1.391(4) . ?
C10_4 H01M_4 0.9500 . ?
C11_4 N12_4 1.388(3) . ?
N12_4 C14_4 1.438(3) . ?
C13_4 H02D_4 0.9800 . ?
C13_4 H02E_4 0.9800 . ?
C13_4 H02F_4 0.9800 . ?
C14_4 H01Q_4 0.9800 . ?
C14_4 H01R_4 0.9800 . ?
C14_4 H01S_4 0.9800 . ?
C1_5 N2_5 1.358(3) . ?
C1_5 N5_5 1.364(3) . ?
N2_5 C3_5 1.394(3) . ?
N2_5 C6_5 1.475(3) . ?
C3_5 C4_5 1.336(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 N5_5 1.385(3) . ?
C4_5 H4_5 0.9500 . ?
N5_5 C9_5 1.462(3) . ?
C6_5 C8_5 1.515(5) . ?
C6_5 C7_5 1.519(4) . ?
C6_5 H6_5 1.0000 . ?
C7_5 H02T_5 0.9800 . ?
C7_5 H02U_5 0.9800 . ?
C7_5 H02V_5 0.9800 . ?
C8_5 H02J_5 0.9800 . ?
C8_5 H02K_5 0.9800 . ?
C8_5 H02L_5 0.9800 . ?
C9_5 C10_5 1.520(3) . ?
C9_5 C11_5 1.529(3) . ?
C9_5 H9_5 1.0000 . ?
C10_5 H01G_5 0.9800 . ?
C10_5 H01H_5 0.9800 . ?
C10_5 H01I_5 0.9800 . ?
C11_5 H01D_5 0.9800 . ?
C11_5 H01E_5 0.9800 . ?
C11_5 H01F_5 0.9800 . ?
C1_6 N5_6 1.359(3) . ?
C1_6 N2_6 1.369(3) . ?
N2_6 C3_6 1.384(3) . ?
N2_6 C6_6 1.473(3) . ?
C3_6 C4_6 1.341(4) . ?
C3_6 H3_6 0.9500 . ?
C4_6 N5_6 1.378(3) . ?
C4_6 H4_6 0.9500 . ?
N5_6 C9_6 1.477(3) . ?
C6_6 C7_6 1.525(4) . ?
C6_6 C8_6 1.525(4) . ?
C6_6 H6_6 1.0000 . ?
C7_6 H021_6 0.9800 . ?
C7_6 H022_6 0.9800 . ?
C7_6 H023_6 0.9800 . ?
C8_6 H01N_6 0.9800 . ?
C8_6 H01O_6 0.9800 . ?
C8_6 H01P_6 0.9800 . ?
C9_6 C11_6 1.521(4) . ?
C9_6 C10_6 1.522(4) . ?
C9_6 H9_6 1.0000 . ?
C10_6 H02G_6 0.9800 . ?
C10_6 H02H_6 0.9800 . ?
C10_6 H02I_6 0.9800 . ?
C11_6 H01J_6 0.9800 . ?
C11_6 H01K_6 0.9800 . ?
C11_6 H01L_6 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
C1_2 Ni01 C1_3 94.11(10) . . ?
C1_2 Ni01 S1_1 91.96(7) . . ?
C1_3 Ni01 S1_1 170.04(7) . . ?
C1_2 Ni01 S3_1 167.86(7) . . ?
C1_3 Ni01 S3_1 96.05(8) . . ?
S1_1 Ni01 S3_1 78.96(2) . . ?
C1_6 Ni02 C1_5 93.87(10) . . ?
C1_6 Ni02 S1_4 93.35(6) . . ?
C1_5 Ni02 S1_4 170.52(7) . . ?
C1_6 Ni02 S3_4 168.98(7) . . ?
C1_5 Ni02 S3_4 94.81(7) . . ?
S1_4 Ni02 S3_4 78.82(2) . . ?
C5_9 O1_9 C2_9 109.7 . . ?
O1_9 C2_9 C3_9 108.8 . . ?
O1_9 C2_9 H2A_9 109.9 . . ?
C3_9 C2_9 H2A_9 109.9 . . ?
O1_9 C2_9 H2B_9 109.9 . . ?
C3_9 C2_9 H2B_9 109.9 . . ?
H2A_9 C2_9 H2B_9 108.3 . . ?
C4_9 C3_9 C2_9 105.1 . . ?
C4_9 C3_9 H3A_9 110.7 . . ?
C2_9 C3_9 H3A_9 110.7 . . ?
C4_9 C3_9 H3B_9 110.7 . . ?
C2_9 C3_9 H3B_9 110.7 . . ?
H3A_9 C3_9 H3B_9 108.8 . . ?
C3_9 C4_9 C5_9 105.1 . . ?
C3_9 C4_9 H4A_9 110.7 . . ?
C5_9 C4_9 H4A_9 110.7 . . ?
C3_9 C4_9 H4B_9 110.7 . . ?
C5_9 C4_9 H4B_9 110.7 . . ?
H4A_9 C4_9 H4B_9 108.8 . . ?
O1_9 C5_9 C4_9 108.8 . . ?
O1_9 C5_9 H5A_9 109.9 . . ?
C4_9 C5_9 H5A_9 109.9 . . ?
O1_9 C5_9 H5B_9 109.9 . . ?
C4_9 C5_9 H5B_9 109.9 . . ?
H5A_9 C5_9 H5B_9 108.3 . . ?
C5_7 O1_7 C2_7 109.7 . . ?
O1_7 C2_7 C3_7 108.8 . . ?
O1_7 C2_7 H2A_7 109.9 . . ?
C3_7 C2_7 H2A_7 109.9 . . ?
O1_7 C2_7 H2B_7 109.9 . . ?
C3_7 C2_7 H2B_7 109.9 . . ?
H2A_7 C2_7 H2B_7 108.3 . . ?
C4_7 C3_7 C2_7 105.1 . . ?
C4_7 C3_7 H3A_7 110.7 . . ?
C2_7 C3_7 H3A_7 110.7 . . ?
C4_7 C3_7 H3B_7 110.7 . . ?
C2_7 C3_7 H3B_7 110.7 . . ?
H3A_7 C3_7 H3B_7 108.8 . . ?
C3_7 C4_7 C5_7 105.1 . . ?
C3_7 C4_7 H4A_7 110.7 . . ?
C5_7 C4_7 H4A_7 110.7 . . ?
C3_7 C4_7 H4B_7 110.7 . . ?
C5_7 C4_7 H4B_7 110.7 . . ?
H4A_7 C4_7 H4B_7 108.8 . . ?
O1_7 C5_7 C4_7 108.8 . . ?
O1_7 C5_7 H5A_7 109.9 . . ?
C4_7 C5_7 H5A_7 109.9 . . ?
O1_7 C5_7 H5B_7 109.9 . . ?
C4_7 C5_7 H5B_7 109.9 . . ?
H5A_7 C5_7 H5B_7 108.3 . . ?
C5_8 O1_8 C2_8 109.7 . . ?
O1_8 C2_8 C3_8 108.8 . . ?
O1_8 C2_8 H2A_8 109.9 . . ?
C3_8 C2_8 H2A_8 109.9 . . ?
O1_8 C2_8 H2B_8 109.9 . . ?
C3_8 C2_8 H2B_8 109.9 . . ?
H2A_8 C2_8 H2B_8 108.3 . . ?
C4_8 C3_8 C2_8 105.1 . . ?
C4_8 C3_8 H3A_8 110.7 . . ?
C2_8 C3_8 H3A_8 110.7 . . ?
C4_8 C3_8 H3B_8 110.7 . . ?
C2_8 C3_8 H3B_8 110.7 . . ?
H3A_8 C3_8 H3B_8 108.8 . . ?
C3_8 C4_8 C5_8 105.1 . . ?
C3_8 C4_8 H4A_8 110.7 . . ?
C5_8 C4_8 H4A_8 110.7 . . ?
C3_8 C4_8 H4B_8 110.7 . . ?
C5_8 C4_8 H4B_8 110.7 . . ?
H4A_8 C4_8 H4B_8 108.8 . . ?
O1_8 C5_8 C4_8 108.8 . . ?
O1_8 C5_8 H5A_8 109.9 . . ?
C4_8 C5_8 H5A_8 109.9 . . ?
O1_8 C5_8 H5B_8 109.9 . . ?
C4_8 C5_8 H5B_8 109.9 . . ?
H5A_8 C5_8 H5B_8 108.3 . . ?
C2_1 S1_1 Ni01 89.09(8) . . ?
C4_1 C2_1 S1_1 128.49(18) . . ?
C4_1 C2_1 S3_1 128.05(18) . . ?
S1_1 C2_1 S3_1 103.17(11) . . ?
C2_1 S3_1 Ni01 88.65(7) . . ?
C2_1 C4_1 N12_1 126.1(2) . . ?
C2_1 C4_1 N5_1 128.4(2) . . ?
N12_1 C4_1 N5_1 105.42(19) . . ?
C6_1 N5_1 C4_1 109.2(2) . . ?
C6_1 N5_1 C13_1 121.8(2) . . ?
C4_1 N5_1 C13_1 128.9(2) . . ?
C7_1 C6_1 N5_1 130.0(3) . . ?
C7_1 C6_1 C11_1 122.0(3) . . ?
N5_1 C6_1 C11_1 108.0(2) . . ?
C6_1 C7_1 C8_1 116.9(3) . . ?
C6_1 C7_1 H024_1 121.5 . . ?
C8_1 C7_1 H024_1 121.5 . . ?
C9_1 C8_1 C7_1 121.3(3) . . ?
C9_1 C8_1 H02O_1 119.4 . . ?
C7_1 C8_1 H02O_1 119.4 . . ?
C8_1 C9_1 C10_1 121.4(3) . . ?
C8_1 C9_1 H02P_1 119.3 . . ?
C10_1 C9_1 H02P_1 119.3 . . ?
C11_1 C10_1 C9_1 117.6(3) . . ?
C11_1 C10_1 H029_1 121.2 . . ?
C9_1 C10_1 H029_1 121.2 . . ?
C10_1 C11_1 N12_1 130.9(3) . . ?
C10_1 C11_1 C6_1 120.8(3) . . ?
N12_1 C11_1 C6_1 108.4(2) . . ?
C11_1 N12_1 C4_1 109.0(2) . . ?
C11_1 N12_1 C14_1 119.7(2) . . ?
C4_1 N12_1 C14_1 122.5(2) . . ?
N5_1 C13_1 H014_1 109.5 . . ?
N5_1 C13_1 H017_1 109.5 . . ?
H014_1 C13_1 H017_1 109.5 . . ?
N5_1 C13_1 H018_1 109.5 . . ?
H014_1 C13_1 H018_1 109.5 . . ?
H017_1 C13_1 H018_1 109.5 . . ?
N12_1 C14_1 H02W_1 109.5 . . ?
N12_1 C14_1 H02X_1 109.5 . . ?
H02W_1 C14_1 H02X_1 109.5 . . ?
N12_1 C14_1 H02Y_1 109.5 . . ?
H02W_1 C14_1 H02Y_1 109.5 . . ?
H02X_1 C14_1 H02Y_1 109.5 . . ?
N5_2 C1_2 N2_2 104.15(19) . . ?
N5_2 C1_2 Ni01 129.38(17) . . ?
N2_2 C1_2 Ni01 126.47(16) . . ?
C1_2 N2_2 C3_2 110.6(2) . . ?
C1_2 N2_2 C9_2 126.05(18) . . ?
C3_2 N2_2 C9_2 123.4(2) . . ?
C4_2 C3_2 N2_2 107.3(3) . . ?
C4_2 C3_2 H012_2 126.4 . . ?
N2_2 C3_2 H012_2 126.4 . . ?
C3_2 C4_2 N5_2 106.9(2) . . ?
C3_2 C4_2 H01W_2 126.6 . . ?
N5_2 C4_2 H01W_2 126.6 . . ?
C1_2 N5_2 C4_2 111.1(2) . . ?
C1_2 N5_2 C6_2 124.7(2) . . ?
C4_2 N5_2 C6_2 124.1(2) . . ?
N5_2 C6_2 C8_2 109.7(2) . . ?
N5_2 C6_2 C7_2 110.4(2) . . ?
C8_2 C6_2 C7_2 111.4(2) . . ?
N5_2 C6_2 H6_2 108.5 . . ?
C8_2 C6_2 H6_2 108.5 . . ?
C7_2 C6_2 H6_2 108.5 . . ?
C6_2 C7_2 H01A_2 109.5 . . ?
C6_2 C7_2 H01B_2 109.5 . . ?
H01A_2 C7_2 H01B_2 109.5 . . ?
C6_2 C7_2 H01C_2 109.5 . . ?
H01A_2 C7_2 H01C_2 109.5 . . ?
H01B_2 C7_2 H01C_2 109.5 . . ?
C6_2 C8_2 H026_2 109.5 . . ?
C6_2 C8_2 H027_2 109.5 . . ?
H026_2 C8_2 H027_2 109.5 . . ?
C6_2 C8_2 H028_2 109.5 . . ?
H026_2 C8_2 H028_2 109.5 . . ?
H027_2 C8_2 H028_2 109.5 . . ?
N2_2 C9_2 C10_2 110.0(2) . . ?
N2_2 C9_2 C11_2 110.5(2) . . ?
C10_2 C9_2 C11_2 111.9(2) . . ?
N2_2 C9_2 H9_2 108.1 . . ?
C10_2 C9_2 H9_2 108.1 . . ?
C11_2 C9_2 H9_2 108.1 . . ?
C9_2 C10_2 H02A_2 109.5 . . ?
C9_2 C10_2 H02B_2 109.5 . . ?
H02A_2 C10_2 H02B_2 109.5 . . ?
C9_2 C10_2 H02C_2 109.5 . . ?
H02A_2 C10_2 H02C_2 109.5 . . ?
H02B_2 C10_2 H02C_2 109.5 . . ?
C9_2 C11_2 H01Y_2 109.5 . . ?
C9_2 C11_2 H01Z_2 109.5 . . ?
H01Y_2 C11_2 H01Z_2 109.5 . . ?
C9_2 C11_2 H010_2 109.5 . . ?
H01Y_2 C11_2 H010_2 109.5 . . ?
H01Z_2 C11_2 H010_2 109.5 . . ?
N2_3 C1_3 N5_3 103.59(19) . . ?
N2_3 C1_3 Ni01 129.13(17) . . ?
N5_3 C1_3 Ni01 127.22(17) . . ?
C1_3 N2_3 C3_3 111.4(2) . . ?
C1_3 N2_3 C6_3 124.9(2) . . ?
C3_3 N2_3 C6_3 123.7(2) . . ?
C4_3 C3_3 N2_3 107.2(2) . . ?
C4_3 C3_3 H025_3 126.4 . . ?
N2_3 C3_3 H025_3 126.4 . . ?
C3_3 C4_3 N5_3 106.8(2) . . ?
C3_3 C4_3 H01X_3 126.6 . . ?
N5_3 C4_3 H01X_3 126.6 . . ?
C1_3 N5_3 C4_3 111.1(2) . . ?
C1_3 N5_3 C9_3 125.3(2) . . ?
C4_3 N5_3 C9_3 123.5(2) . . ?
N2_3 C6_3 C7_3 111.0(2) . . ?
N2_3 C6_3 C8_3 110.0(2) . . ?
C7_3 C6_3 C8_3 112.5(2) . . ?
N2_3 C6_3 H6_3 107.7 . . ?
C7_3 C6_3 H6_3 107.7 . . ?
C8_3 C6_3 H6_3 107.7 . . ?
C6_3 C7_3 H02Q_3 109.5 . . ?
C6_3 C7_3 H02R_3 109.5 . . ?
H02Q_3 C7_3 H02R_3 109.5 . . ?
C6_3 C7_3 H02S_3 109.5 . . ?
H02Q_3 C7_3 H02S_3 109.5 . . ?
H02R_3 C7_3 H02S_3 109.5 . . ?
C6_3 C8_3 H01T_3 109.5 . . ?
C6_3 C8_3 H01U_3 109.5 . . ?
H01T_3 C8_3 H01U_3 109.5 . . ?
C6_3 C8_3 H01V_3 109.5 . . ?
H01T_3 C8_3 H01V_3 109.5 . . ?
H01U_3 C8_3 H01V_3 109.5 . . ?
N5_3 C9_3 C11_3 109.3(3) . . ?
N5_3 C9_3 C10_3 111.1(4) . . ?
C11_3 C9_3 C10_3 112.4(3) . . ?
N5_3 C9_3 H011_3 107.9 . . ?
C11_3 C9_3 H011_3 107.9 . . ?
C10_3 C9_3 H011_3 107.9 . . ?
C9_3 C10_3 H032_3 109.5 . . ?
C9_3 C10_3 H033_3 109.5 . . ?
H032_3 C10_3 H033_3 109.5 . . ?
C9_3 C10_3 H034_3 109.5 . . ?
H032_3 C10_3 H034_3 109.5 . . ?
H033_3 C10_3 H034_3 109.5 . . ?
C9_3 C11_3 H02Z_3 109.5 . . ?
C9_3 C11_3 H030_3 109.5 . . ?
H02Z_3 C11_3 H030_3 109.5 . . ?
C9_3 C11_3 H031_3 109.5 . . ?
H02Z_3 C11_3 H031_3 109.5 . . ?
H030_3 C11_3 H031_3 109.5 . . ?
C2_4 S1_4 Ni02 89.14(7) . . ?
C4_4 C2_4 S1_4 128.57(16) . . ?
C4_4 C2_4 S3_4 128.16(16) . . ?
S1_4 C2_4 S3_4 103.26(11) . . ?
C2_4 S3_4 Ni02 88.45(7) . . ?
C2_4 C4_4 N12_4 128.43(19) . . ?
C2_4 C4_4 N5_4 127.4(2) . . ?
N12_4 C4_4 N5_4 104.15(18) . . ?
C6_4 N5_4 C4_4 109.9(2) . . ?
C6_4 N5_4 C13_4 123.0(2) . . ?
C4_4 N5_4 C13_4 125.9(2) . . ?
C7_4 C6_4 N5_4 131.3(3) . . ?
C7_4 C6_4 C11_4 120.7(3) . . ?
N5_4 C6_4 C11_4 107.93(19) . . ?
C6_4 C7_4 C8_4 117.1(3) . . ?
C6_4 C7_4 H020_4 121.5 . . ?
C8_4 C7_4 H020_4 121.5 . . ?
C9_4 C8_4 C7_4 121.9(3) . . ?
C9_4 C8_4 H02M_4 119.0 . . ?
C7_4 C8_4 H02M_4 119.0 . . ?
C8_4 C9_4 C10_4 121.1(3) . . ?
C8_4 C9_4 H02N_4 119.5 . . ?
C10_4 C9_4 H02N_4 119.5 . . ?
C11_4 C10_4 C9_4 117.1(3) . . ?
C11_4 C10_4 H01M_4 121.4 . . ?
C9_4 C10_4 H01M_4 121.4 . . ?
N12_4 C11_4 C10_4 130.5(3) . . ?
N12_4 C11_4 C6_4 107.5(2) . . ?
C10_4 C11_4 C6_4 122.0(2) . . ?
C11_4 N12_4 C4_4 110.04(19) . . ?
C11_4 N12_4 C14_4 121.1(2) . . ?
C4_4 N12_4 C14_4 126.05(19) . . ?
N5_4 C13_4 H02D_4 109.5 . . ?
N5_4 C13_4 H02E_4 109.5 . . ?
H02D_4 C13_4 H02E_4 109.5 . . ?
N5_4 C13_4 H02F_4 109.5 . . ?
H02D_4 C13_4 H02F_4 109.5 . . ?
H02E_4 C13_4 H02F_4 109.5 . . ?
N12_4 C14_4 H01Q_4 109.5 . . ?
N12_4 C14_4 H01R_4 109.5 . . ?
H01Q_4 C14_4 H01R_4 109.5 . . ?
N12_4 C14_4 H01S_4 109.5 . . ?
H01Q_4 C14_4 H01S_4 109.5 . . ?
H01R_4 C14_4 H01S_4 109.5 . . ?
N2_5 C1_5 N5_5 103.92(19) . . ?
N2_5 C1_5 Ni02 126.77(17) . . ?
N5_5 C1_5 Ni02 129.30(18) . . ?
C1_5 N2_5 C3_5 110.9(2) . . ?
C1_5 N2_5 C6_5 124.3(2) . . ?
C3_5 N2_5 C6_5 124.6(2) . . ?
C4_5 C3_5 N2_5 107.1(2) . . ?
C4_5 C3_5 H3_5 126.4 . . ?
N2_5 C3_5 H3_5 126.4 . . ?
C3_5 C4_5 N5_5 106.6(2) . . ?
C3_5 C4_5 H4_5 126.7 . . ?
N5_5 C4_5 H4_5 126.7 . . ?
C1_5 N5_5 C4_5 111.4(2) . . ?
C1_5 N5_5 C9_5 125.05(19) . . ?
C4_5 N5_5 C9_5 123.51(19) . . ?
N2_5 C6_5 C8_5 111.0(3) . . ?
N2_5 C6_5 C7_5 109.8(2) . . ?
C8_5 C6_5 C7_5 111.5(3) . . ?
N2_5 C6_5 H6_5 108.2 . . ?
C8_5 C6_5 H6_5 108.2 . . ?
C7_5 C6_5 H6_5 108.2 . . ?
C6_5 C7_5 H02T_5 109.5 . . ?
C6_5 C7_5 H02U_5 109.5 . . ?
H02T_5 C7_5 H02U_5 109.5 . . ?
C6_5 C7_5 H02V_5 109.5 . . ?
H02T_5 C7_5 H02V_5 109.5 . . ?
H02U_5 C7_5 H02V_5 109.5 . . ?
C6_5 C8_5 H02J_5 109.5 . . ?
C6_5 C8_5 H02K_5 109.5 . . ?
H02J_5 C8_5 H02K_5 109.5 . . ?
C6_5 C8_5 H02L_5 109.5 . . ?
H02J_5 C8_5 H02L_5 109.5 . . ?
H02K_5 C8_5 H02L_5 109.5 . . ?
N5_5 C9_5 C10_5 110.3(2) . . ?
N5_5 C9_5 C11_5 110.2(2) . . ?
C10_5 C9_5 C11_5 111.9(2) . . ?
N5_5 C9_5 H9_5 108.1 . . ?
C10_5 C9_5 H9_5 108.1 . . ?
C11_5 C9_5 H9_5 108.1 . . ?
C9_5 C10_5 H01G_5 109.5 . . ?
C9_5 C10_5 H01H_5 109.5 . . ?
H01G_5 C10_5 H01H_5 109.5 . . ?
C9_5 C10_5 H01I_5 109.5 . . ?
H01G_5 C10_5 H01I_5 109.5 . . ?
H01H_5 C10_5 H01I_5 109.5 . . ?
C9_5 C11_5 H01D_5 109.5 . . ?
C9_5 C11_5 H01E_5 109.5 . . ?
H01D_5 C11_5 H01E_5 109.5 . . ?
C9_5 C11_5 H01F_5 109.5 . . ?
H01D_5 C11_5 H01F_5 109.5 . . ?
H01E_5 C11_5 H01F_5 109.5 . . ?
N5_6 C1_6 N2_6 104.53(19) . . ?
N5_6 C1_6 Ni02 129.39(17) . . ?
N2_6 C1_6 Ni02 126.07(17) . . ?
C1_6 N2_6 C3_6 110.0(2) . . ?
C1_6 N2_6 C6_6 126.49(19) . . ?
C3_6 N2_6 C6_6 123.5(2) . . ?
C4_6 C3_6 N2_6 107.6(2) . . ?
C4_6 C3_6 H3_6 126.2 . . ?
N2_6 C3_6 H3_6 126.2 . . ?
C3_6 C4_6 N5_6 106.8(2) . . ?
C3_6 C4_6 H4_6 126.6 . . ?
N5_6 C4_6 H4_6 126.6 . . ?
C1_6 N5_6 C4_6 111.1(2) . . ?
C1_6 N5_6 C9_6 124.9(2) . . ?
C4_6 N5_6 C9_6 123.9(2) . . ?
N2_6 C6_6 C7_6 109.7(2) . . ?
N2_6 C6_6 C8_6 111.3(2) . . ?
C7_6 C6_6 C8_6 112.0(2) . . ?
N2_6 C6_6 H6_6 107.9 . . ?
C7_6 C6_6 H6_6 107.9 . . ?
C8_6 C6_6 H6_6 107.9 . . ?
C6_6 C7_6 H021_6 109.5 . . ?
C6_6 C7_6 H022_6 109.5 . . ?
H021_6 C7_6 H022_6 109.5 . . ?
C6_6 C7_6 H023_6 109.5 . . ?
H021_6 C7_6 H023_6 109.5 . . ?
H022_6 C7_6 H023_6 109.5 . . ?
C6_6 C8_6 H01N_6 109.5 . . ?
C6_6 C8_6 H01O_6 109.5 . . ?
H01N_6 C8_6 H01O_6 109.5 . . ?
C6_6 C8_6 H01P_6 109.5 . . ?
H01N_6 C8_6 H01P_6 109.5 . . ?
H01O_6 C8_6 H01P_6 109.5 . . ?
N5_6 C9_6 C11_6 109.7(2) . . ?
N5_6 C9_6 C10_6 110.6(2) . . ?
C11_6 C9_6 C10_6 112.2(2) . . ?
N5_6 C9_6 H9_6 108.1 . . ?
C11_6 C9_6 H9_6 108.1 . . ?
C10_6 C9_6 H9_6 108.1 . . ?
C9_6 C10_6 H02G_6 109.5 . . ?
C9_6 C10_6 H02H_6 109.5 . . ?
H02G_6 C10_6 H02H_6 109.5 . . ?
C9_6 C10_6 H02I_6 109.5 . . ?
H02G_6 C10_6 H02I_6 109.5 . . ?
H02H_6 C10_6 H02I_6 109.5 . . ?
C9_6 C11_6 H01J_6 109.5 . . ?
C9_6 C11_6 H01K_6 109.5 . . ?
H01J_6 C11_6 H01K_6 109.5 . . ?
C9_6 C11_6 H01L_6 109.5 . . ?
H01J_6 C11_6 H01L_6 109.5 . . ?
H01K_6 C11_6 H01L_6 109.5 . . ?

_refine_diff_density_max         1.162
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_Compound_4bK
_database_code_depnum_ccdc_archive 'CCDC 2409887'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H88 K N4 Ni O2 S4, C4 H8 O'
_chemical_formula_sum            'C68 H96 K N4 Ni O3 S4'
_chemical_formula_weight         1243.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   12.25160(10)
_cell_length_b                   19.85030(10)
_cell_length_c                   27.24960(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6627.05(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    76595
_cell_measurement_theta_min      2.7030
_cell_measurement_theta_max      76.7870

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             2668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.524
_shelx_estimated_absorpt_T_min   0.463
_shelx_estimated_absorpt_T_max   0.619
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            119594
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.754
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_full        67.069
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11832
_reflns_number_gt                11513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin. SIMU, RIGU and DFIX restraints were used on disordered thf moieties as well as the disordered iPr group.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+4.2696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.436(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11832
_refine_ls_number_parameters     823
_refine_ls_number_restraints     296
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_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
O1_101 O 0.1130(8) 0.5683(5) 0.2463(6) 0.0368(14) Uani 0.813(14) 1 d . U P A 1
C2_101 C 0.0920(10) 0.4997(8) 0.2509(7) 0.045(2) Uani 0.813(14) 1 d . U P A 1
H02V_101 H 0.136020 0.480096 0.277833 0.054 Uiso 0.813(14) 1 calc R U P A 1
H02W_101 H 0.110123 0.475822 0.220042 0.054 Uiso 0.813(14) 1 calc R U P A 1
C3_101 C -0.0313(5) 0.4933(3) 0.2623(4) 0.061(2) Uani 0.813(14) 1 d . U P A 1
H03E_101 H -0.061240 0.450534 0.249301 0.074 Uiso 0.813(14) 1 calc R U P A 1
H03F_101 H -0.044982 0.495375 0.298096 0.074 Uiso 0.813(14) 1 calc R U P A 1
C4_101 C -0.0795(8) 0.5518(6) 0.2370(4) 0.067(2) Uani 0.813(14) 1 d . U P A 1
H03C_101 H -0.145462 0.567960 0.254382 0.081 Uiso 0.813(14) 1 calc R U P A 1
H03D_101 H -0.099186 0.540423 0.202773 0.081 Uiso 0.813(14) 1 calc R U P A 1
C5_101 C 0.0103(7) 0.6043(4) 0.2384(3) 0.0454(18) Uani 0.813(14) 1 d . U P A 1
H030_101 H 0.012786 0.629499 0.207100 0.055 Uiso 0.813(14) 1 calc R U P A 1
H031_101 H -0.002758 0.636659 0.265446 0.055 Uiso 0.813(14) 1 calc R U P A 1
O1_102 O 0.097(4) 0.574(3) 0.244(3) 0.042(3) Uani 0.187(14) 1 d . U P A 2
C2_102 C 0.075(5) 0.497(4) 0.256(3) 0.047(3) Uani 0.187(14) 1 d . U P A 2
H02V_102 H 0.130711 0.466825 0.240779 0.056 Uiso 0.187(14) 1 calc R U P A 2
H02W_102 H 0.068260 0.487509 0.291155 0.056 Uiso 0.187(14) 1 calc R U P A 2
C3_102 C -0.033(2) 0.4944(15) 0.2290(18) 0.054(3) Uani 0.187(14) 1 d . U P A 2
H03E_102 H -0.024832 0.468664 0.198149 0.065 Uiso 0.187(14) 1 calc R U P A 2
H03F_102 H -0.087700 0.471325 0.249739 0.065 Uiso 0.187(14) 1 calc R U P A 2
C4_102 C -0.061(4) 0.547(2) 0.2206(17) 0.055(4) Uani 0.187(14) 1 d . U P A 2
H03C_102 H -0.141238 0.549812 0.224999 0.066 Uiso 0.187(14) 1 calc R U P A 2
H03D_102 H -0.044414 0.557872 0.185958 0.066 Uiso 0.187(14) 1 calc R U P A 2
C5_102 C -0.001(4) 0.603(2) 0.2568(17) 0.050(3) Uani 0.187(14) 1 d . U P A 2
H030_102 H -0.009741 0.650493 0.245578 0.060 Uiso 0.187(14) 1 calc R U P A 2
H031_102 H -0.020296 0.598633 0.291909 0.060 Uiso 0.187(14) 1 calc R U P A 2
O1_2 O 0.4286(2) 0.57233(13) 0.25642(14) 0.0433(7) Uani 1 1 d . . . . .
C2_2 C 0.5426(4) 0.5720(2) 0.26748(19) 0.0453(11) Uani 1 1 d . . . . .
H02R_2 H 0.554578 0.565966 0.303135 0.054 Uiso 1 1 calc R U . . .
H02S_2 H 0.576994 0.614849 0.257102 0.054 Uiso 1 1 calc R U . . .
C3_2 C 0.5890(3) 0.51421(19) 0.2395(2) 0.0454(12) Uani 1 1 d . . . . .
H02P_2 H 0.657523 0.497737 0.254564 0.054 Uiso 1 1 calc R U . . .
H02Q_2 H 0.603119 0.526494 0.204830 0.054 Uiso 1 1 calc R U . . .
C4_2 C 0.4993(3) 0.46281(18) 0.24354(19) 0.0381(10) Uani 1 1 d . . . . .
H024_2 H 0.500656 0.431185 0.215462 0.046 Uiso 1 1 calc R U . . .
H025_2 H 0.505332 0.436895 0.274465 0.046 Uiso 1 1 calc R U . . .
C5_2 C 0.3977(3) 0.50503(18) 0.2430(2) 0.0421(11) Uani 1 1 d . . . . .
H032_2 H 0.364529 0.504729 0.209874 0.051 Uiso 1 1 calc R U . . .
H033_2 H 0.343729 0.487028 0.266658 0.051 Uiso 1 1 calc R U . . .
O1_3 O 0.7335(2) 0.77493(15) 0.29551(11) 0.0411(7) Uani 1 1 d . . . . .
C2_3 C 0.8100(4) 0.7280(2) 0.27447(16) 0.0388(9) Uani 1 1 d . . . . .
H02T_3 H 0.778244 0.682194 0.273382 0.047 Uiso 1 1 calc R U . . .
H02U_3 H 0.877919 0.726606 0.294124 0.047 Uiso 1 1 calc R U . . .
C3_3 C 0.8331(3) 0.7529(2) 0.22379(15) 0.0356(9) Uani 1 1 d . . . . .
H020_3 H 0.777528 0.736835 0.200147 0.043 Uiso 1 1 calc R U . . .
H021_3 H 0.906387 0.738672 0.212504 0.043 Uiso 1 1 calc R U . . .
C4_3 C 0.8270(3) 0.8286(2) 0.23065(16) 0.0379(9) Uani 1 1 d . . . . .
H034_3 H 0.812006 0.852014 0.199276 0.045 Uiso 1 1 calc R U . . .
H035_3 H 0.895024 0.846724 0.245183 0.045 Uiso 1 1 calc R U . . .
C5_3 C 0.7313(3) 0.8345(2) 0.26600(15) 0.0370(9) Uani 1 1 d . . . . .
H022_3 H 0.739028 0.875105 0.286769 0.044 Uiso 1 1 calc R U . . .
H023_3 H 0.661652 0.837536 0.247708 0.044 Uiso 1 1 calc R U . . .
Ni1_4 Ni 0.19881(4) 0.82658(2) 0.24978(2) 0.01543(12) Uani 1 1 d . . . . .
S2_4 S 0.26964(6) 0.87767(4) 0.31306(3) 0.01983(17) Uani 1 1 d . . . . .
S3_4 S 0.12061(6) 0.77123(4) 0.31020(3) 0.01708(16) Uani 1 1 d . . . . .
S4_4 S 0.13438(6) 0.77142(4) 0.18676(3) 0.01645(16) Uani 1 1 d . . . . .
S5_4 S 0.29093(7) 0.87317(4) 0.19042(3) 0.02260(18) Uani 1 1 d . . . . .
K6_4 K 0.26820(6) 0.66291(3) 0.25082(3) 0.02718(16) Uani 1 1 d . . . . .
C1_5 C 0.2275(3) 0.81683(16) 0.14999(12) 0.0172(6) Uani 1 1 d . . . . .
C2_5 C 0.2475(2) 0.80870(15) 0.10119(12) 0.0151(6) Uani 1 1 d . . . . .
N3_5 N 0.1875(2) 0.77129(13) 0.06694(10) 0.0155(5) Uani 1 1 d . . . . .
C4_5 C 0.2374(3) 0.77563(17) 0.02095(11) 0.0183(6) Uani 1 1 d . . . . .
H4_5 H 0.212407 0.754448 -0.008225 0.022 Uiso 1 1 calc R U . . .
C5_5 C 0.3255(3) 0.81429(16) 0.02478(12) 0.0188(7) Uani 1 1 d . . . . .
H5_5 H 0.374469 0.825287 -0.001041 0.023 Uiso 1 1 calc R U . . .
N6_5 N 0.3336(2) 0.83609(14) 0.07377(10) 0.0181(6) Uani 1 1 d . . . . .
C7_5 C 0.4344(3) 0.86244(17) 0.09284(12) 0.0184(7) Uani 1 1 d . . . . .
C8_5 C 0.4590(3) 0.93034(17) 0.08372(13) 0.0224(7) Uani 1 1 d . . . . .
C9_5 C 0.5590(3) 0.95455(19) 0.10098(15) 0.0281(8) Uani 1 1 d . . . . .
H01I_5 H 0.577942 1.000344 0.095521 0.034 Uiso 1 1 calc R U . . .
C10_5 C 0.6302(3) 0.91337(19) 0.12568(15) 0.0291(8) Uani 1 1 d . . . . .
H01F_5 H 0.697583 0.931045 0.137209 0.035 Uiso 1 1 calc R U . . .
C11_5 C 0.6050(3) 0.84645(19) 0.13397(14) 0.0265(8) Uani 1 1 d . . . . .
H01H_5 H 0.655165 0.818528 0.151114 0.032 Uiso 1 1 calc R U . . .
C12_5 C 0.5063(3) 0.81956(17) 0.11727(13) 0.0213(7) Uani 1 1 d . . . . .
C13_5 C 0.0860(3) 0.73813(17) 0.07669(11) 0.0159(6) Uani 1 1 d . . . . .
C14_5 C 0.0868(3) 0.66805(17) 0.08320(12) 0.0193(7) Uani 1 1 d . . . . .
C15_5 C -0.0111(3) 0.63722(17) 0.09665(13) 0.0218(7) Uani 1 1 d . . . . .
H15_5 H -0.013260 0.589821 0.101368 0.026 Uiso 1 1 calc R U . . .
C16_5 C -0.1050(3) 0.67482(18) 0.10320(13) 0.0225(7) Uani 1 1 d . . . . .
H16_5 H -0.170112 0.653311 0.113819 0.027 Uiso 1 1 calc R U . . .
C17_5 C -0.1050(3) 0.74376(18) 0.09438(12) 0.0207(7) Uani 1 1 d . . . . .
H01D_5 H -0.170763 0.768665 0.097950 0.025 Uiso 1 1 calc R U . . .
C18_5 C -0.0095(3) 0.77676(17) 0.08036(12) 0.0179(7) Uani 1 1 d . . . . .
C1_6 C 0.2021(2) 0.81926(16) 0.35010(12) 0.0171(6) Uani 1 1 d . . . . .
C2_6 C 0.2167(2) 0.81007(15) 0.39982(12) 0.0146(6) Uani 1 1 d . . . . .
N3_6 N 0.2976(2) 0.83771(14) 0.42926(10) 0.0181(6) Uani 1 1 d . . . . .
C4_6 C 0.2864(3) 0.81272(17) 0.47728(12) 0.0203(7) Uani 1 1 d . . . . .
H4_6 H 0.332479 0.822889 0.504338 0.024 Uiso 1 1 calc R U . . .
C5_6 C 0.1998(3) 0.77228(17) 0.47804(12) 0.0197(7) Uani 1 1 d . . . . .
H5_6 H 0.172749 0.749020 0.505977 0.024 Uiso 1 1 calc R U . . .
N6_6 N 0.1555(2) 0.76976(14) 0.43112(10) 0.0170(5) Uani 1 1 d . . . . .
C7_6 C 0.0563(3) 0.73558(17) 0.41929(12) 0.0172(7) Uani 1 1 d . . . . .
C8_6 C 0.0592(2) 0.66488(17) 0.41390(13) 0.0219(7) Uani 1 1 d D . . . .
C9_6 C -0.0374(3) 0.63267(18) 0.40125(14) 0.0263(8) Uani 1 1 d . . . . .
H9_6 H -0.038251 0.585061 0.397728 0.032 Uiso 1 1 calc R U . . .
C10_6 C -0.1325(3) 0.66884(19) 0.39370(13) 0.0253(7) Uani 1 1 d . . . . .
H10_6 H -0.197362 0.646146 0.384130 0.030 Uiso 1 1 calc R U . . .
C11_6 C -0.1333(3) 0.73807(19) 0.40007(13) 0.0234(7) Uani 1 1 d . . . . .
H11_6 H -0.199103 0.762366 0.394957 0.028 Uiso 1 1 calc R U . . .
C12_6 C -0.0397(3) 0.77254(17) 0.41378(12) 0.0187(7) Uani 1 1 d . . . . .
C13_6 C 0.4000(3) 0.86533(17) 0.41320(12) 0.0170(6) Uani 1 1 d . . . . .
C14_6 C 0.4766(3) 0.82342(18) 0.39044(13) 0.0212(7) Uani 1 1 d . . . . .
C15_6 C 0.5771(3) 0.85150(18) 0.37718(13) 0.0244(7) Uani 1 1 d . . . . .
H15_6 H 0.630496 0.824354 0.361462 0.029 Uiso 1 1 calc R U . . .
C16_6 C 0.5991(3) 0.91873(19) 0.38683(14) 0.0259(8) Uani 1 1 d . . . . .
H16_6 H 0.667572 0.937273 0.377535 0.031 Uiso 1 1 calc R U . . .
C17_6 C 0.5228(3) 0.95905(18) 0.40982(14) 0.0242(7) Uani 1 1 d . . . . .
H17_6 H 0.539723 1.004875 0.416356 0.029 Uiso 1 1 calc R U . . .
C18_6 C 0.4213(3) 0.93366(17) 0.42357(12) 0.0205(7) Uani 1 1 d . . . . .
C1_7 C 0.3357(3) 0.97738(18) 0.44816(14) 0.0258(8) Uani 1 1 d . . . . .
H01G_7 H 0.289469 0.947137 0.468882 0.031 Uiso 1 1 calc R U . . .
C2_7 C 0.3845(3) 1.0305(2) 0.48188(15) 0.0342(9) Uani 1 1 d . . . . .
H01P_7 H 0.427981 1.062208 0.462469 0.051 Uiso 1 1 calc R U . . .
H01Q_7 H 0.431359 1.008567 0.506286 0.051 Uiso 1 1 calc R U . . .
H01R_7 H 0.325713 1.054792 0.498604 0.051 Uiso 1 1 calc R U . . .
C3_7 C 0.2614(4) 1.0100(3) 0.41062(19) 0.0509(13) Uani 1 1 d . . . . .
H02X_7 H 0.304443 1.039430 0.389205 0.076 Uiso 1 1 calc R U . . .
H02Y_7 H 0.205533 1.036664 0.427511 0.076 Uiso 1 1 calc R U . . .
H02Z_7 H 0.226077 0.974970 0.390851 0.076 Uiso 1 1 calc R U . . .
C1_8 C 0.4539(3) 0.74936(18) 0.38015(14) 0.0250(8) Uani 1 1 d . . . . .
H1_8 H 0.377673 0.739542 0.391125 0.030 Uiso 1 1 calc R U . . .
C2_8 C 0.4608(4) 0.7335(2) 0.32547(16) 0.0375(9) Uani 1 1 d . . . . .
H02J_8 H 0.411397 0.763353 0.307358 0.056 Uiso 1 1 calc R U . . .
H02K_8 H 0.439588 0.686533 0.319883 0.056 Uiso 1 1 calc R U . . .
H02L_8 H 0.535773 0.740486 0.314030 0.056 Uiso 1 1 calc R U . . .
C3_8 C 0.5299(3) 0.7042(2) 0.40901(18) 0.0379(10) Uani 1 1 d . . . . .
H02G_8 H 0.605721 0.716177 0.401668 0.057 Uiso 1 1 calc R U . . .
H02H_8 H 0.516897 0.657117 0.399869 0.057 Uiso 1 1 calc R U . . .
H02I_8 H 0.516169 0.710015 0.444186 0.057 Uiso 1 1 calc R U . . .
C1_9 C -0.0448(3) 0.84830(17) 0.42204(13) 0.0224(7) Uani 1 1 d . . . . .
H1_9 H 0.027756 0.863399 0.434713 0.027 Uiso 1 1 calc R U . . .
C2_9 C -0.0682(3) 0.88660(19) 0.37430(14) 0.0323(9) Uani 1 1 d . . . . .
H01V_9 H -0.012710 0.875150 0.349794 0.049 Uiso 1 1 calc R U . . .
H01W_9 H -0.066438 0.935177 0.380672 0.049 Uiso 1 1 calc R U . . .
H01X_9 H -0.140493 0.873945 0.361940 0.049 Uiso 1 1 calc R U . . .
C3_9 C -0.1314(3) 0.86543(18) 0.46081(13) 0.0255(8) Uani 1 1 d . . . . .
H01A_9 H -0.128314 0.913679 0.468315 0.038 Uiso 1 1 calc R U . . .
H01B_9 H -0.117226 0.839474 0.490725 0.038 Uiso 1 1 calc R U . . .
H01C_9 H -0.203979 0.854089 0.448130 0.038 Uiso 1 1 calc R U . . .
C1_41 C 0.165(3) 0.626(3) 0.420(3) 0.029(2) Uani 0.43(3) 1 d D U P A 1
H01E_41 H 0.213327 0.659432 0.436465 0.035 Uiso 0.43(3) 1 calc R U P A 1
C2_41 C 0.2228(13) 0.6124(8) 0.3730(5) 0.030(3) Uani 0.43(3) 1 d . U P A 1
H039_41 H 0.175622 0.585902 0.351292 0.046 Uiso 0.43(3) 1 calc R U P A 1
H03A_41 H 0.290077 0.587367 0.379574 0.046 Uiso 0.43(3) 1 calc R U P A 1
H03B_41 H 0.240713 0.655341 0.357111 0.046 Uiso 0.43(3) 1 calc R U P A 1
C3_41 C 0.146(3) 0.5741(17) 0.4610(11) 0.030(4) Uani 0.43(3) 1 d . U P A 1
H01J_41 H 0.087590 0.542969 0.451158 0.045 Uiso 0.43(3) 1 calc R U P A 1
H01K_41 H 0.124334 0.597428 0.491186 0.045 Uiso 0.43(3) 1 calc R U P A 1
H01L_41 H 0.213160 0.548733 0.466778 0.045 Uiso 0.43(3) 1 calc R U P A 1
C1_42 C 0.165(2) 0.626(2) 0.419(3) 0.029(2) Uani 0.57(3) 1 d D U P A 2
H01E_42 H 0.227024 0.655857 0.427845 0.035 Uiso 0.57(3) 1 calc R U P A 2
C2_42 C 0.1862(11) 0.5869(7) 0.3691(3) 0.036(3) Uani 0.57(3) 1 d . U P A 2
H039_42 H 0.126524 0.555059 0.362982 0.054 Uiso 0.57(3) 1 calc R U P A 2
H03A_42 H 0.255338 0.562265 0.371187 0.054 Uiso 0.57(3) 1 calc R U P A 2
H03B_42 H 0.189856 0.619505 0.342142 0.054 Uiso 0.57(3) 1 calc R U P A 2
C3_42 C 0.160(2) 0.5651(13) 0.4532(8) 0.027(3) Uani 0.57(3) 1 d . U P A 2
H01J_42 H 0.108548 0.531911 0.440044 0.040 Uiso 0.57(3) 1 calc R U P A 2
H01K_42 H 0.135677 0.579529 0.485837 0.040 Uiso 0.57(3) 1 calc R U P A 2
H01L_42 H 0.232685 0.544821 0.455714 0.040 Uiso 0.57(3) 1 calc R U P A 2
C1_11 C 0.3790(3) 0.97605(18) 0.05724(14) 0.0269(8) Uani 1 1 d . . . . .
H1_11 H 0.333440 0.946748 0.035522 0.032 Uiso 1 1 calc R U . . .
C2_11 C 0.3023(4) 1.0098(3) 0.09319(19) 0.0537(14) Uani 1 1 d . . . . .
H036_11 H 0.250501 1.038173 0.075236 0.081 Uiso 1 1 calc R U . . .
H037_11 H 0.344524 1.037690 0.116002 0.081 Uiso 1 1 calc R U . . .
H038_11 H 0.262330 0.975320 0.111628 0.081 Uiso 1 1 calc R U . . .
C3_11 C 0.4342(4) 1.0279(2) 0.02447(16) 0.0382(10) Uani 1 1 d . . . . .
H026_11 H 0.479461 1.004820 0.000064 0.057 Uiso 1 1 calc R U . . .
H027_11 H 0.480135 1.057486 0.044528 0.057 Uiso 1 1 calc R U . . .
H028_11 H 0.378459 1.054853 0.007710 0.057 Uiso 1 1 calc R U . . .
C1_12 C 0.4814(3) 0.74504(18) 0.12591(14) 0.0254(8) Uani 1 1 d . . . . .
H02C_12 H 0.405396 0.736452 0.114044 0.031 Uiso 1 1 calc R U . . .
C2_12 C 0.5578(4) 0.7004(2) 0.09613(18) 0.0395(10) Uani 1 1 d . . . . .
H01Y_12 H 0.551118 0.711595 0.061237 0.059 Uiso 1 1 calc R U . . .
H01Z_12 H 0.538314 0.653028 0.101183 0.059 Uiso 1 1 calc R U . . .
H013_12 H 0.633235 0.707867 0.106828 0.059 Uiso 1 1 calc R U . . .
C3_12 C 0.4848(4) 0.7274(2) 0.18034(16) 0.0427(10) Uani 1 1 d . . . . .
H029_12 H 0.461056 0.680657 0.184925 0.064 Uiso 1 1 calc R U . . .
H02A_12 H 0.436034 0.757564 0.198484 0.064 Uiso 1 1 calc R U . . .
H02B_12 H 0.559529 0.732566 0.192606 0.064 Uiso 1 1 calc R U . . .
C1_13 C -0.0110(3) 0.85192(16) 0.06861(13) 0.0204(7) Uani 1 1 d . . . . .
H1_13 H 0.059990 0.863327 0.052498 0.024 Uiso 1 1 calc R U . . .
C2_13 C -0.0210(3) 0.89516(18) 0.11468(14) 0.0308(8) Uani 1 1 d . . . . .
H01S_13 H -0.014068 0.942819 0.105819 0.046 Uiso 1 1 calc R U . . .
H01T_13 H 0.037037 0.883035 0.137826 0.046 Uiso 1 1 calc R U . . .
H01U_13 H -0.092226 0.887403 0.129996 0.046 Uiso 1 1 calc R U . . .
C3_13 C -0.1019(3) 0.86844(19) 0.03246(13) 0.0270(8) Uani 1 1 d . . . . .
H01M_13 H -0.098800 0.916371 0.023975 0.040 Uiso 1 1 calc R U . . .
H01N_13 H -0.172703 0.858238 0.047463 0.040 Uiso 1 1 calc R U . . .
H01O_13 H -0.092729 0.841324 0.002693 0.040 Uiso 1 1 calc R U . . .
C1_14 C 0.1915(3) 0.62717(17) 0.07820(13) 0.0219(7) Uani 1 1 d . . . . .
H1_14 H 0.246823 0.656723 0.061895 0.026 Uiso 1 1 calc R U . . .
C2_14 C 0.2369(4) 0.6080(2) 0.12812(16) 0.0419(11) Uani 1 1 d . . . . .
H02M_14 H 0.305742 0.583581 0.123874 0.063 Uiso 1 1 calc R U . . .
H02N_14 H 0.184303 0.579189 0.145267 0.063 Uiso 1 1 calc R U . . .
H02O_14 H 0.249830 0.648867 0.147438 0.063 Uiso 1 1 calc R U . . .
C3_14 C 0.1763(3) 0.5652(2) 0.04564(16) 0.0342(9) Uani 1 1 d . . . . .
H02D_14 H 0.151720 0.579315 0.013004 0.051 Uiso 1 1 calc R U . . .
H02E_14 H 0.121519 0.535341 0.060317 0.051 Uiso 1 1 calc R U . . .
H02F_14 H 0.245802 0.541077 0.042733 0.051 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
O1_101 C2_101 1.392(19) . ?
O1_101 C5_101 1.463(11) . ?
O1_101 K6_4 2.676(12) . ?
C2_101 C3_101 1.548(13) . ?
C2_101 H02V_101 0.9900 . ?
C2_101 H02W_101 0.9900 . ?
C3_101 C4_101 1.475(13) . ?
C3_101 H03E_101 0.9900 . ?
C3_101 H03F_101 0.9900 . ?
C4_101 C5_101 1.516(15) . ?
C4_101 H03C_101 0.9900 . ?
C4_101 H03D_101 0.9900 . ?
C5_101 K6_4 3.384(9) . ?
C5_101 H030_101 0.9900 . ?
C5_101 H031_101 0.9900 . ?
O1_102 C5_102 1.38(6) . ?
O1_102 C2_102 1.59(9) . ?
O1_102 K6_4 2.74(5) . ?
C2_102 C3_102 1.51(8) . ?
C2_102 H02V_102 0.9900 . ?
C2_102 H02W_102 0.9900 . ?
C3_102 C4_102 1.13(5) . ?
C3_102 H03E_102 0.9900 . ?
C3_102 H03F_102 0.9900 . ?
C4_102 C5_102 1.66(7) . ?
C4_102 H03C_102 0.9900 . ?
C4_102 H03D_102 0.9900 . ?
C5_102 K6_4 3.51(4) . ?
C5_102 H030_102 0.9900 . ?
C5_102 H031_102 0.9900 . ?
O1_2 C2_2 1.429(5) . ?
O1_2 C5_2 1.436(5) . ?
O1_2 K6_4 2.668(3) . ?
C2_2 C3_2 1.491(6) . ?
C2_2 H02R_2 0.9900 . ?
C2_2 H02S_2 0.9900 . ?
C3_2 C4_2 1.504(6) . ?
C3_2 H02P_2 0.9900 . ?
C3_2 H02Q_2 0.9900 . ?
C4_2 C5_2 1.501(5) . ?
C4_2 H024_2 0.9900 . ?
C4_2 H025_2 0.9900 . ?
C5_2 K6_4 3.519(4) . ?
C5_2 H032_2 0.9900 . ?
C5_2 H033_2 0.9900 . ?
O1_3 C5_3 1.430(5) . ?
O1_3 C2_3 1.440(5) . ?
C2_3 C3_3 1.494(6) . ?
C2_3 H02T_3 0.9900 . ?
C2_3 H02U_3 0.9900 . ?
C3_3 C4_3 1.517(6) . ?
C3_3 H020_3 0.9900 . ?
C3_3 H021_3 0.9900 . ?
C4_3 C5_3 1.522(6) . ?
C4_3 H034_3 0.9900 . ?
C4_3 H035_3 0.9900 . ?
C5_3 H022_3 0.9900 . ?
C5_3 H023_3 0.9900 . ?
Ni1_4 S5_4 2.1784(10) . ?
Ni1_4 S2_4 2.1804(10) . ?
Ni1_4 S4_4 2.1842(9) . ?
Ni1_4 S3_4 2.1989(9) . ?
Ni1_4 K6_4 3.3584(8) . ?
S2_4 C1_6 1.746(3) . ?
S3_4 C1_6 1.757(3) . ?
S3_4 K6_4 3.2420(11) . ?
S4_4 C1_5 1.766(3) . ?
S4_4 K6_4 3.2209(11) . ?
S5_4 C1_5 1.751(3) . ?
K6_4 C2_8 3.416(4) . ?
K6_4 C3_12 3.517(5) . ?
K6_4 C2_41 3.521(12) . ?
C1_5 C2_5 1.362(5) . ?
C2_5 N3_5 1.401(4) . ?
C2_5 N6_5 1.402(4) . ?
N3_5 C4_5 1.397(4) . ?
N3_5 C13_5 1.432(4) . ?
C4_5 C5_5 1.329(5) . ?
C4_5 H4_5 0.9500 . ?
C5_5 N6_5 1.407(4) . ?
C5_5 H5_5 0.9500 . ?
N6_5 C7_5 1.438(4) . ?
C7_5 C12_5 1.394(5) . ?
C7_5 C8_5 1.403(5) . ?
C8_5 C9_5 1.397(5) . ?
C8_5 C1_11 1.518(5) . ?
C9_5 C10_5 1.373(6) . ?
C9_5 H01I_5 0.9500 . ?
C10_5 C11_5 1.382(5) . ?
C10_5 H01F_5 0.9500 . ?
C11_5 C12_5 1.399(5) . ?
C11_5 H01H_5 0.9500 . ?
C12_5 C1_12 1.529(5) . ?
C13_5 C14_5 1.402(5) . ?
C13_5 C18_5 1.403(5) . ?
C14_5 C15_5 1.396(5) . ?
C14_5 C1_14 1.524(5) . ?
C15_5 C16_5 1.383(5) . ?
C15_5 H15_5 0.9500 . ?
C16_5 C17_5 1.389(5) . ?
C16_5 H16_5 0.9500 . ?
C17_5 C18_5 1.394(5) . ?
C17_5 H01D_5 0.9500 . ?
C18_5 C1_13 1.526(5) . ?
C1_6 C2_6 1.378(5) . ?
C2_6 N6_6 1.389(4) . ?
C2_6 N3_6 1.389(4) . ?
N3_6 C4_6 1.406(4) . ?
N3_6 C13_6 1.437(4) . ?
C4_6 C5_6 1.331(5) . ?
C4_6 H4_6 0.9500 . ?
C5_6 N6_6 1.390(4) . ?
C5_6 H5_6 0.9500 . ?
N6_6 C7_6 1.429(4) . ?
C7_6 C12_6 1.394(5) . ?
C7_6 C8_6 1.411(5) . ?
C8_6 C9_6 1.389(5) . ?
C8_6 C1_41 1.5164(15) . ?
C8_6 C1_42 1.5164(14) . ?
C9_6 C10_6 1.384(5) . ?
C9_6 H9_6 0.9500 . ?
C10_6 C11_6 1.385(5) . ?
C10_6 H10_6 0.9500 . ?
C11_6 C12_6 1.386(5) . ?
C11_6 H11_6 0.9500 . ?
C12_6 C1_9 1.522(5) . ?
C13_6 C14_6 1.399(5) . ?
C13_6 C18_6 1.410(5) . ?
C14_6 C15_6 1.399(5) . ?
C14_6 C1_8 1.522(5) . ?
C15_6 C16_6 1.387(5) . ?
C15_6 H15_6 0.9500 . ?
C16_6 C17_6 1.382(5) . ?
C16_6 H16_6 0.9500 . ?
C17_6 C18_6 1.392(5) . ?
C17_6 H17_6 0.9500 . ?
C18_6 C1_7 1.517(5) . ?
C1_7 C3_7 1.515(6) . ?
C1_7 C2_7 1.521(5) . ?
C1_7 H01G_7 1.0000 . ?
C2_7 H01P_7 0.9800 . ?
C2_7 H01Q_7 0.9800 . ?
C2_7 H01R_7 0.9800 . ?
C3_7 H02X_7 0.9800 . ?
C3_7 H02Y_7 0.9800 . ?
C3_7 H02Z_7 0.9800 . ?
C1_8 C3_8 1.513(5) . ?
C1_8 C2_8 1.525(5) . ?
C1_8 H1_8 1.0000 . ?
C2_8 H02J_8 0.9800 . ?
C2_8 H02K_8 0.9800 . ?
C2_8 H02L_8 0.9800 . ?
C3_8 H02G_8 0.9800 . ?
C3_8 H02H_8 0.9800 . ?
C3_8 H02I_8 0.9800 . ?
C1_9 C2_9 1.534(5) . ?
C1_9 C3_9 1.535(5) . ?
C1_9 H1_9 1.0000 . ?
C2_9 H01V_9 0.9800 . ?
C2_9 H01W_9 0.9800 . ?
C2_9 H01X_9 0.9800 . ?
C3_9 H01A_9 0.9800 . ?
C3_9 H01B_9 0.9800 . ?
C3_9 H01C_9 0.9800 . ?
C1_41 C2_41 1.49(9) . ?
C1_41 C3_41 1.53(8) . ?
C1_41 H01E_41 1.0000 . ?
C2_41 H039_41 0.9800 . ?
C2_41 H03A_41 0.9800 . ?
C2_41 H03B_41 0.9800 . ?
C3_41 H01J_41 0.9800 . ?
C3_41 H01K_41 0.9800 . ?
C3_41 H01L_41 0.9800 . ?
C1_42 C3_42 1.52(5) . ?
C1_42 C2_42 1.59(7) . ?
C1_42 H01E_42 1.0000 . ?
C2_42 H039_42 0.9800 . ?
C2_42 H03A_42 0.9800 . ?
C2_42 H03B_42 0.9800 . ?
C3_42 H01J_42 0.9800 . ?
C3_42 H01K_42 0.9800 . ?
C3_42 H01L_42 0.9800 . ?
C1_11 C2_11 1.513(6) . ?
C1_11 C3_11 1.521(5) . ?
C1_11 H1_11 1.0000 . ?
C2_11 H036_11 0.9800 . ?
C2_11 H037_11 0.9800 . ?
C2_11 H038_11 0.9800 . ?
C3_11 H026_11 0.9800 . ?
C3_11 H027_11 0.9800 . ?
C3_11 H028_11 0.9800 . ?
C1_12 C2_12 1.523(5) . ?
C1_12 C3_12 1.525(6) . ?
C1_12 H02C_12 1.0000 . ?
C2_12 H01Y_12 0.9800 . ?
C2_12 H01Z_12 0.9800 . ?
C2_12 H013_12 0.9800 . ?
C3_12 H029_12 0.9800 . ?
C3_12 H02A_12 0.9800 . ?
C3_12 H02B_12 0.9800 . ?
C1_13 C3_13 1.523(5) . ?
C1_13 C2_13 1.526(5) . ?
C1_13 H1_13 1.0000 . ?
C2_13 H01S_13 0.9800 . ?
C2_13 H01T_13 0.9800 . ?
C2_13 H01U_13 0.9800 . ?
C3_13 H01M_13 0.9800 . ?
C3_13 H01N_13 0.9800 . ?
C3_13 H01O_13 0.9800 . ?
C1_14 C2_14 1.518(5) . ?
C1_14 C3_14 1.529(5) . ?
C1_14 H1_14 1.0000 . ?
C2_14 H02M_14 0.9800 . ?
C2_14 H02N_14 0.9800 . ?
C2_14 H02O_14 0.9800 . ?
C3_14 H02D_14 0.9800 . ?
C3_14 H02E_14 0.9800 . ?
C3_14 H02F_14 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
C2_101 O1_101 C5_101 109.5(9) . . ?
C2_101 O1_101 K6_4 144.5(7) . . ?
C5_101 O1_101 K6_4 105.9(6) . . ?
O1_101 C2_101 C3_101 106.2(10) . . ?
O1_101 C2_101 H02V_101 110.5 . . ?
C3_101 C2_101 H02V_101 110.5 . . ?
O1_101 C2_101 H02W_101 110.5 . . ?
C3_101 C2_101 H02W_101 110.5 . . ?
H02V_101 C2_101 H02W_101 108.7 . . ?
C4_101 C3_101 C2_101 103.4(8) . . ?
C4_101 C3_101 H03E_101 111.1 . . ?
C2_101 C3_101 H03E_101 111.1 . . ?
C4_101 C3_101 H03F_101 111.1 . . ?
C2_101 C3_101 H03F_101 111.1 . . ?
H03E_101 C3_101 H03F_101 109.0 . . ?
C3_101 C4_101 C5_101 103.8(7) . . ?
C3_101 C4_101 H03C_101 111.0 . . ?
C5_101 C4_101 H03C_101 111.0 . . ?
C3_101 C4_101 H03D_101 111.0 . . ?
C5_101 C4_101 H03D_101 111.0 . . ?
H03C_101 C4_101 H03D_101 109.0 . . ?
O1_101 C5_101 C4_101 107.0(8) . . ?
O1_101 C5_101 K6_4 49.5(5) . . ?
C4_101 C5_101 K6_4 156.4(6) . . ?
O1_101 C5_101 H030_101 110.3 . . ?
C4_101 C5_101 H030_101 110.3 . . ?
K6_4 C5_101 H030_101 83.3 . . ?
O1_101 C5_101 H031_101 110.3 . . ?
C4_101 C5_101 H031_101 110.3 . . ?
K6_4 C5_101 H031_101 81.6 . . ?
H030_101 C5_101 H031_101 108.6 . . ?
C5_102 O1_102 C2_102 102(4) . . ?
C5_102 O1_102 K6_4 113(3) . . ?
C2_102 O1_102 K6_4 137(3) . . ?
C3_102 C2_102 O1_102 95(5) . . ?
C3_102 C2_102 H02V_102 112.8 . . ?
O1_102 C2_102 H02V_102 112.8 . . ?
C3_102 C2_102 H02W_102 112.8 . . ?
O1_102 C2_102 H02W_102 112.8 . . ?
H02V_102 C2_102 H02W_102 110.2 . . ?
C4_102 C3_102 C2_102 110(4) . . ?
C4_102 C3_102 H03E_102 109.7 . . ?
C2_102 C3_102 H03E_102 109.7 . . ?
C4_102 C3_102 H03F_102 109.7 . . ?
C2_102 C3_102 H03F_102 109.7 . . ?
H03E_102 C3_102 H03F_102 108.2 . . ?
C3_102 C4_102 C5_102 112(4) . . ?
C3_102 C4_102 H03C_102 109.3 . . ?
C5_102 C4_102 H03C_102 109.3 . . ?
C3_102 C4_102 H03D_102 109.3 . . ?
C5_102 C4_102 H03D_102 109.3 . . ?
H03C_102 C4_102 H03D_102 108.0 . . ?
O1_102 C5_102 C4_102 88(4) . . ?
O1_102 C5_102 K6_4 46(3) . . ?
C4_102 C5_102 K6_4 128(3) . . ?
O1_102 C5_102 H030_102 114.1 . . ?
C4_102 C5_102 H030_102 114.1 . . ?
K6_4 C5_102 H030_102 76.4 . . ?
O1_102 C5_102 H031_102 114.1 . . ?
C4_102 C5_102 H031_102 114.1 . . ?
K6_4 C5_102 H031_102 107.3 . . ?
H030_102 C5_102 H031_102 111.2 . . ?
C2_2 O1_2 C5_2 107.9(3) . . ?
C2_2 O1_2 K6_4 137.3(2) . . ?
C5_2 O1_2 K6_4 114.7(2) . . ?
O1_2 C2_2 C3_2 105.6(4) . . ?
O1_2 C2_2 H02R_2 110.6 . . ?
C3_2 C2_2 H02R_2 110.6 . . ?
O1_2 C2_2 H02S_2 110.6 . . ?
C3_2 C2_2 H02S_2 110.6 . . ?
H02R_2 C2_2 H02S_2 108.8 . . ?
C2_2 C3_2 C4_2 101.8(4) . . ?
C2_2 C3_2 H02P_2 111.4 . . ?
C4_2 C3_2 H02P_2 111.4 . . ?
C2_2 C3_2 H02Q_2 111.4 . . ?
C4_2 C3_2 H02Q_2 111.4 . . ?
H02P_2 C3_2 H02Q_2 109.3 . . ?
C5_2 C4_2 C3_2 103.1(3) . . ?
C5_2 C4_2 H024_2 111.1 . . ?
C3_2 C4_2 H024_2 111.1 . . ?
C5_2 C4_2 H025_2 111.1 . . ?
C3_2 C4_2 H025_2 111.1 . . ?
H024_2 C4_2 H025_2 109.1 . . ?
O1_2 C5_2 C4_2 107.4(3) . . ?
O1_2 C5_2 K6_4 43.51(16) . . ?
C4_2 C5_2 K6_4 150.5(3) . . ?
O1_2 C5_2 H032_2 110.2 . . ?
C4_2 C5_2 H032_2 110.2 . . ?
K6_4 C5_2 H032_2 82.9 . . ?
O1_2 C5_2 H033_2 110.2 . . ?
C4_2 C5_2 H033_2 110.2 . . ?
K6_4 C5_2 H033_2 88.9 . . ?
H032_2 C5_2 H033_2 108.5 . . ?
C5_3 O1_3 C2_3 108.8(3) . . ?
O1_3 C2_3 C3_3 106.1(3) . . ?
O1_3 C2_3 H02T_3 110.5 . . ?
C3_3 C2_3 H02T_3 110.5 . . ?
O1_3 C2_3 H02U_3 110.5 . . ?
C3_3 C2_3 H02U_3 110.5 . . ?
H02T_3 C2_3 H02U_3 108.7 . . ?
C2_3 C3_3 C4_3 101.8(3) . . ?
C2_3 C3_3 H020_3 111.4 . . ?
C4_3 C3_3 H020_3 111.4 . . ?
C2_3 C3_3 H021_3 111.4 . . ?
C4_3 C3_3 H021_3 111.4 . . ?
H020_3 C3_3 H021_3 109.3 . . ?
C3_3 C4_3 C5_3 101.0(3) . . ?
C3_3 C4_3 H034_3 111.6 . . ?
C5_3 C4_3 H034_3 111.6 . . ?
C3_3 C4_3 H035_3 111.6 . . ?
C5_3 C4_3 H035_3 111.6 . . ?
H034_3 C4_3 H035_3 109.4 . . ?
O1_3 C5_3 C4_3 106.2(3) . . ?
O1_3 C5_3 H022_3 110.5 . . ?
C4_3 C5_3 H022_3 110.5 . . ?
O1_3 C5_3 H023_3 110.5 . . ?
C4_3 C5_3 H023_3 110.5 . . ?
H022_3 C5_3 H023_3 108.7 . . ?
S5_4 Ni1_4 S2_4 100.57(3) . . ?
S5_4 Ni1_4 S4_4 79.42(3) . . ?
S2_4 Ni1_4 S4_4 177.04(4) . . ?
S5_4 Ni1_4 S3_4 173.60(4) . . ?
S2_4 Ni1_4 S3_4 79.27(3) . . ?
S4_4 Ni1_4 S3_4 100.41(3) . . ?
S5_4 Ni1_4 K6_4 106.61(3) . . ?
S2_4 Ni1_4 K6_4 110.03(3) . . ?
S4_4 Ni1_4 K6_4 67.24(3) . . ?
S3_4 Ni1_4 K6_4 67.70(3) . . ?
C1_6 S2_4 Ni1_4 87.70(11) . . ?
C1_6 S3_4 Ni1_4 86.83(11) . . ?
C1_6 S3_4 K6_4 110.59(11) . . ?
Ni1_4 S3_4 K6_4 73.43(3) . . ?
C1_5 S4_4 Ni1_4 87.51(11) . . ?
C1_5 S4_4 K6_4 108.66(11) . . ?
Ni1_4 S4_4 K6_4 74.05(3) . . ?
C1_5 S5_4 Ni1_4 88.07(11) . . ?
O1_2 K6_4 O1_101 93.03(18) . . ?
O1_2 K6_4 O1_102 97.8(10) . . ?
O1_2 K6_4 S4_4 148.94(9) . . ?
O1_101 K6_4 S4_4 94.7(2) . . ?
O1_102 K6_4 S4_4 90.1(12) . . ?
O1_2 K6_4 S3_4 146.02(9) . . ?
O1_101 K6_4 S3_4 95.3(2) . . ?
O1_102 K6_4 S3_4 91.8(13) . . ?
S4_4 K6_4 S3_4 62.81(2) . . ?
O1_2 K6_4 Ni1_4 147.03(6) . . ?
O1_101 K6_4 Ni1_4 119.92(17) . . ?
O1_102 K6_4 Ni1_4 115.2(10) . . ?
S4_4 K6_4 Ni1_4 38.707(18) . . ?
S3_4 K6_4 Ni1_4 38.870(18) . . ?
O1_2 K6_4 C5_101 117.49(16) . . ?
O1_101 K6_4 C5_101 24.6(2) . . ?
S4_4 K6_4 C5_101 72.58(14) . . ?
S3_4 K6_4 C5_101 75.94(16) . . ?
Ni1_4 K6_4 C5_101 95.47(15) . . ?
O1_2 K6_4 C2_8 74.56(10) . . ?
O1_101 K6_4 C2_8 143.7(3) . . ?
O1_102 K6_4 C2_8 146.2(16) . . ?
S4_4 K6_4 C2_8 113.57(8) . . ?
S3_4 K6_4 C2_8 79.39(7) . . ?
Ni1_4 K6_4 C2_8 77.47(7) . . ?
C5_101 K6_4 C2_8 147.72(18) . . ?
O1_2 K6_4 C5_102 117.6(7) . . ?
O1_102 K6_4 C5_102 21.2(13) . . ?
S4_4 K6_4 C5_102 76.8(8) . . ?
S3_4 K6_4 C5_102 71.1(7) . . ?
Ni1_4 K6_4 C5_102 95.1(7) . . ?
C2_8 K6_4 C5_102 139.5(8) . . ?
O1_2 K6_4 C3_12 73.79(10) . . ?
O1_101 K6_4 C3_12 140.0(3) . . ?
O1_102 K6_4 C3_12 140.7(17) . . ?
S4_4 K6_4 C3_12 81.07(8) . . ?
S3_4 K6_4 C3_12 116.88(8) . . ?
Ni1_4 K6_4 C3_12 80.47(8) . . ?
C5_101 K6_4 C3_12 140.82(17) . . ?
C2_8 K6_4 C3_12 69.80(10) . . ?
C5_102 K6_4 C3_12 149.0(8) . . ?
O1_2 K6_4 C5_2 21.75(9) . . ?
O1_101 K6_4 C5_2 72.08(19) . . ?
O1_102 K6_4 C5_2 76.7(10) . . ?
S4_4 K6_4 C5_2 142.39(9) . . ?
S3_4 K6_4 C5_2 150.72(10) . . ?
Ni1_4 K6_4 C5_2 167.20(8) . . ?
C5_101 K6_4 C5_2 96.24(16) . . ?
C2_8 K6_4 C5_2 95.17(10) . . ?
C5_102 K6_4 C5_2 97.3(7) . . ?
C3_12 K6_4 C5_2 87.18(11) . . ?
O1_2 K6_4 C2_41 82.56(19) . . ?
O1_101 K6_4 C2_41 74.4(5) . . ?
S4_4 K6_4 C2_41 128.48(18) . . ?
S3_4 K6_4 C2_41 68.20(19) . . ?
Ni1_4 K6_4 C2_41 104.1(2) . . ?
C5_101 K6_4 C2_41 81.3(3) . . ?
C2_8 K6_4 C2_41 70.3(3) . . ?
C3_12 K6_4 C2_41 137.7(3) . . ?
C5_2 K6_4 C2_41 82.8(2) . . ?
C2_5 C1_5 S5_4 127.6(2) . . ?
C2_5 C1_5 S4_4 127.6(3) . . ?
S5_4 C1_5 S4_4 104.81(17) . . ?
C1_5 C2_5 N3_5 128.3(3) . . ?
C1_5 C2_5 N6_5 127.6(3) . . ?
N3_5 C2_5 N6_5 104.2(3) . . ?
C4_5 N3_5 C2_5 109.6(3) . . ?
C4_5 N3_5 C13_5 125.1(3) . . ?
C2_5 N3_5 C13_5 125.1(3) . . ?
C5_5 C4_5 N3_5 108.7(3) . . ?
C5_5 C4_5 H4_5 125.7 . . ?
N3_5 C4_5 H4_5 125.7 . . ?
C4_5 C5_5 N6_5 108.0(3) . . ?
C4_5 C5_5 H5_5 126.0 . . ?
N6_5 C5_5 H5_5 126.0 . . ?
C2_5 N6_5 C5_5 109.5(3) . . ?
C2_5 N6_5 C7_5 126.5(3) . . ?
C5_5 N6_5 C7_5 121.0(3) . . ?
C12_5 C7_5 C8_5 122.4(3) . . ?
C12_5 C7_5 N6_5 119.5(3) . . ?
C8_5 C7_5 N6_5 118.0(3) . . ?
C9_5 C8_5 C7_5 117.3(3) . . ?
C9_5 C8_5 C1_11 121.4(3) . . ?
C7_5 C8_5 C1_11 121.3(3) . . ?
C10_5 C9_5 C8_5 121.2(3) . . ?
C10_5 C9_5 H01I_5 119.4 . . ?
C8_5 C9_5 H01I_5 119.4 . . ?
C9_5 C10_5 C11_5 120.7(3) . . ?
C9_5 C10_5 H01F_5 119.7 . . ?
C11_5 C10_5 H01F_5 119.7 . . ?
C10_5 C11_5 C12_5 120.4(3) . . ?
C10_5 C11_5 H01H_5 119.8 . . ?
C12_5 C11_5 H01H_5 119.8 . . ?
C7_5 C12_5 C11_5 118.0(3) . . ?
C7_5 C12_5 C1_12 122.6(3) . . ?
C11_5 C12_5 C1_12 119.5(3) . . ?
C14_5 C13_5 C18_5 122.6(3) . . ?
C14_5 C13_5 N3_5 118.2(3) . . ?
C18_5 C13_5 N3_5 119.1(3) . . ?
C15_5 C14_5 C13_5 117.5(3) . . ?
C15_5 C14_5 C1_14 120.9(3) . . ?
C13_5 C14_5 C1_14 121.5(3) . . ?
C16_5 C15_5 C14_5 120.8(3) . . ?
C16_5 C15_5 H15_5 119.6 . . ?
C14_5 C15_5 H15_5 119.6 . . ?
C15_5 C16_5 C17_5 120.6(3) . . ?
C15_5 C16_5 H16_5 119.7 . . ?
C17_5 C16_5 H16_5 119.7 . . ?
C16_5 C17_5 C18_5 120.7(3) . . ?
C16_5 C17_5 H01D_5 119.7 . . ?
C18_5 C17_5 H01D_5 119.7 . . ?
C17_5 C18_5 C13_5 117.6(3) . . ?
C17_5 C18_5 C1_13 120.5(3) . . ?
C13_5 C18_5 C1_13 121.9(3) . . ?
C2_6 C1_6 S2_4 126.5(2) . . ?
C2_6 C1_6 S3_4 127.6(2) . . ?
S2_4 C1_6 S3_4 105.76(18) . . ?
C1_6 C2_6 N6_6 127.6(3) . . ?
C1_6 C2_6 N3_6 127.4(3) . . ?
N6_6 C2_6 N3_6 105.0(3) . . ?
C2_6 N3_6 C4_6 109.2(3) . . ?
C2_6 N3_6 C13_6 126.7(3) . . ?
C4_6 N3_6 C13_6 120.2(3) . . ?
C5_6 C4_6 N3_6 107.8(3) . . ?
C5_6 C4_6 H4_6 126.1 . . ?
N3_6 C4_6 H4_6 126.1 . . ?
C4_6 C5_6 N6_6 108.6(3) . . ?
C4_6 C5_6 H5_6 125.7 . . ?
N6_6 C5_6 H5_6 125.7 . . ?
C2_6 N6_6 C5_6 109.5(3) . . ?
C2_6 N6_6 C7_6 126.4(3) . . ?
C5_6 N6_6 C7_6 123.8(3) . . ?
C12_6 C7_6 C8_6 122.2(3) . . ?
C12_6 C7_6 N6_6 119.5(3) . . ?
C8_6 C7_6 N6_6 118.3(3) . . ?
C9_6 C8_6 C7_6 117.5(3) . . ?
C9_6 C8_6 C1_41 121(3) . . ?
C7_6 C8_6 C1_41 121(3) . . ?
C9_6 C8_6 C1_42 120.9(19) . . ?
C7_6 C8_6 C1_42 121.6(19) . . ?
C10_6 C9_6 C8_6 121.0(3) . . ?
C10_6 C9_6 H9_6 119.5 . . ?
C8_6 C9_6 H9_6 119.5 . . ?
C9_6 C10_6 C11_6 120.1(3) . . ?
C9_6 C10_6 H10_6 119.9 . . ?
C11_6 C10_6 H10_6 119.9 . . ?
C10_6 C11_6 C12_6 121.2(3) . . ?
C10_6 C11_6 H11_6 119.4 . . ?
C12_6 C11_6 H11_6 119.4 . . ?
C11_6 C12_6 C7_6 117.8(3) . . ?
C11_6 C12_6 C1_9 119.6(3) . . ?
C7_6 C12_6 C1_9 122.6(3) . . ?
C14_6 C13_6 C18_6 122.4(3) . . ?
C14_6 C13_6 N3_6 119.6(3) . . ?
C18_6 C13_6 N3_6 117.9(3) . . ?
C15_6 C14_6 C13_6 117.9(3) . . ?
C15_6 C14_6 C1_8 119.9(3) . . ?
C13_6 C14_6 C1_8 122.2(3) . . ?
C16_6 C15_6 C14_6 120.4(3) . . ?
C16_6 C15_6 H15_6 119.8 . . ?
C14_6 C15_6 H15_6 119.8 . . ?
C17_6 C16_6 C15_6 120.7(3) . . ?
C17_6 C16_6 H16_6 119.6 . . ?
C15_6 C16_6 H16_6 119.6 . . ?
C16_6 C17_6 C18_6 121.1(3) . . ?
C16_6 C17_6 H17_6 119.4 . . ?
C18_6 C17_6 H17_6 119.4 . . ?
C17_6 C18_6 C13_6 117.4(3) . . ?
C17_6 C18_6 C1_7 121.9(3) . . ?
C13_6 C18_6 C1_7 120.7(3) . . ?
C3_7 C1_7 C18_6 111.2(3) . . ?
C3_7 C1_7 C2_7 110.4(3) . . ?
C18_6 C1_7 C2_7 113.0(3) . . ?
C3_7 C1_7 H01G_7 107.3 . . ?
C18_6 C1_7 H01G_7 107.3 . . ?
C2_7 C1_7 H01G_7 107.3 . . ?
C1_7 C2_7 H01P_7 109.5 . . ?
C1_7 C2_7 H01Q_7 109.5 . . ?
H01P_7 C2_7 H01Q_7 109.5 . . ?
C1_7 C2_7 H01R_7 109.5 . . ?
H01P_7 C2_7 H01R_7 109.5 . . ?
H01Q_7 C2_7 H01R_7 109.5 . . ?
C1_7 C3_7 H02X_7 109.5 . . ?
C1_7 C3_7 H02Y_7 109.5 . . ?
H02X_7 C3_7 H02Y_7 109.5 . . ?
C1_7 C3_7 H02Z_7 109.5 . . ?
H02X_7 C3_7 H02Z_7 109.5 . . ?
H02Y_7 C3_7 H02Z_7 109.5 . . ?
C3_8 C1_8 C14_6 111.4(3) . . ?
C3_8 C1_8 C2_8 110.6(3) . . ?
C14_6 C1_8 C2_8 111.7(3) . . ?
C3_8 C1_8 H1_8 107.7 . . ?
C14_6 C1_8 H1_8 107.7 . . ?
C2_8 C1_8 H1_8 107.7 . . ?
C1_8 C2_8 K6_4 128.9(3) . . ?
C1_8 C2_8 H02J_8 109.5 . . ?
K6_4 C2_8 H02J_8 61.4 . . ?
C1_8 C2_8 H02K_8 109.5 . . ?
K6_4 C2_8 H02K_8 48.2 . . ?
H02J_8 C2_8 H02K_8 109.5 . . ?
C1_8 C2_8 H02L_8 109.5 . . ?
K6_4 C2_8 H02L_8 121.1 . . ?
H02J_8 C2_8 H02L_8 109.5 . . ?
H02K_8 C2_8 H02L_8 109.5 . . ?
C1_8 C3_8 H02G_8 109.5 . . ?
C1_8 C3_8 H02H_8 109.5 . . ?
H02G_8 C3_8 H02H_8 109.5 . . ?
C1_8 C3_8 H02I_8 109.5 . . ?
H02G_8 C3_8 H02I_8 109.5 . . ?
H02H_8 C3_8 H02I_8 109.5 . . ?
C12_6 C1_9 C2_9 111.8(3) . . ?
C12_6 C1_9 C3_9 110.4(3) . . ?
C2_9 C1_9 C3_9 110.2(3) . . ?
C12_6 C1_9 H1_9 108.1 . . ?
C2_9 C1_9 H1_9 108.1 . . ?
C3_9 C1_9 H1_9 108.1 . . ?
C1_9 C2_9 H01V_9 109.5 . . ?
C1_9 C2_9 H01W_9 109.5 . . ?
H01V_9 C2_9 H01W_9 109.5 . . ?
C1_9 C2_9 H01X_9 109.5 . . ?
H01V_9 C2_9 H01X_9 109.5 . . ?
H01W_9 C2_9 H01X_9 109.5 . . ?
C1_9 C3_9 H01A_9 109.5 . . ?
C1_9 C3_9 H01B_9 109.5 . . ?
H01A_9 C3_9 H01B_9 109.5 . . ?
C1_9 C3_9 H01C_9 109.5 . . ?
H01A_9 C3_9 H01C_9 109.5 . . ?
H01B_9 C3_9 H01C_9 109.5 . . ?
C2_41 C1_41 C8_6 114(5) . . ?
C2_41 C1_41 C3_41 125(3) . . ?
C8_6 C1_41 C3_41 107(4) . . ?
C2_41 C1_41 H01E_41 102.5 . . ?
C8_6 C1_41 H01E_41 102.5 . . ?
C3_41 C1_41 H01E_41 102.5 . . ?
C1_41 C2_41 K6_4 147.1(16) . . ?
C1_41 C2_41 H039_41 109.5 . . ?
K6_4 C2_41 H039_41 71.1 . . ?
C1_41 C2_41 H03A_41 109.5 . . ?
K6_4 C2_41 H03A_41 100.7 . . ?
H039_41 C2_41 H03A_41 109.5 . . ?
C1_41 C2_41 H03B_41 109.5 . . ?
K6_4 C2_41 H03B_41 45.6 . . ?
H039_41 C2_41 H03B_41 109.5 . . ?
H03A_41 C2_41 H03B_41 109.5 . . ?
C1_41 C3_41 H01J_41 109.5 . . ?
C1_41 C3_41 H01K_41 109.5 . . ?
H01J_41 C3_41 H01K_41 109.5 . . ?
C1_41 C3_41 H01L_41 109.5 . . ?
H01J_41 C3_41 H01L_41 109.5 . . ?
H01K_41 C3_41 H01L_41 109.5 . . ?
C3_42 C1_42 C8_6 116(3) . . ?
C3_42 C1_42 C2_42 99(3) . . ?
C8_6 C1_42 C2_42 108(4) . . ?
C3_42 C1_42 H01E_42 111.3 . . ?
C8_6 C1_42 H01E_42 111.3 . . ?
C2_42 C1_42 H01E_42 111.3 . . ?
C1_42 C2_42 H039_42 109.5 . . ?
C1_42 C2_42 H03A_42 109.5 . . ?
H039_42 C2_42 H03A_42 109.5 . . ?
C1_42 C2_42 H03B_42 109.5 . . ?
H039_42 C2_42 H03B_42 109.5 . . ?
H03A_42 C2_42 H03B_42 109.5 . . ?
C1_42 C3_42 H01J_42 109.5 . . ?
C1_42 C3_42 H01K_42 109.5 . . ?
H01J_42 C3_42 H01K_42 109.5 . . ?
C1_42 C3_42 H01L_42 109.5 . . ?
H01J_42 C3_42 H01L_42 109.5 . . ?
H01K_42 C3_42 H01L_42 109.5 . . ?
C2_11 C1_11 C8_5 110.9(3) . . ?
C2_11 C1_11 C3_11 110.9(3) . . ?
C8_5 C1_11 C3_11 113.4(3) . . ?
C2_11 C1_11 H1_11 107.1 . . ?
C8_5 C1_11 H1_11 107.1 . . ?
C3_11 C1_11 H1_11 107.1 . . ?
C1_11 C2_11 H036_11 109.5 . . ?
C1_11 C2_11 H037_11 109.5 . . ?
H036_11 C2_11 H037_11 109.5 . . ?
C1_11 C2_11 H038_11 109.5 . . ?
H036_11 C2_11 H038_11 109.5 . . ?
H037_11 C2_11 H038_11 109.5 . . ?
C1_11 C3_11 H026_11 109.5 . . ?
C1_11 C3_11 H027_11 109.5 . . ?
H026_11 C3_11 H027_11 109.5 . . ?
C1_11 C3_11 H028_11 109.5 . . ?
H026_11 C3_11 H028_11 109.5 . . ?
H027_11 C3_11 H028_11 109.5 . . ?
C2_12 C1_12 C3_12 111.6(3) . . ?
C2_12 C1_12 C12_5 111.0(3) . . ?
C3_12 C1_12 C12_5 111.5(3) . . ?
C2_12 C1_12 H02C_12 107.5 . . ?
C3_12 C1_12 H02C_12 107.5 . . ?
C12_5 C1_12 H02C_12 107.5 . . ?
C1_12 C2_12 H01Y_12 109.5 . . ?
C1_12 C2_12 H01Z_12 109.5 . . ?
H01Y_12 C2_12 H01Z_12 109.5 . . ?
C1_12 C2_12 H013_12 109.5 . . ?
H01Y_12 C2_12 H013_12 109.5 . . ?
H01Z_12 C2_12 H013_12 109.5 . . ?
C1_12 C3_12 K6_4 126.4(3) . . ?
C1_12 C3_12 H029_12 109.5 . . ?
K6_4 C3_12 H029_12 50.4 . . ?
C1_12 C3_12 H02A_12 109.5 . . ?
K6_4 C3_12 H02A_12 59.1 . . ?
H029_12 C3_12 H02A_12 109.5 . . ?
C1_12 C3_12 H02B_12 109.5 . . ?
K6_4 C3_12 H02B_12 123.8 . . ?
H029_12 C3_12 H02B_12 109.5 . . ?
H02A_12 C3_12 H02B_12 109.5 . . ?
C3_13 C1_13 C2_13 110.6(3) . . ?
C3_13 C1_13 C18_5 110.8(3) . . ?
C2_13 C1_13 C18_5 112.2(3) . . ?
C3_13 C1_13 H1_13 107.7 . . ?
C2_13 C1_13 H1_13 107.7 . . ?
C18_5 C1_13 H1_13 107.7 . . ?
C1_13 C2_13 H01S_13 109.5 . . ?
C1_13 C2_13 H01T_13 109.5 . . ?
H01S_13 C2_13 H01T_13 109.5 . . ?
C1_13 C2_13 H01U_13 109.5 . . ?
H01S_13 C2_13 H01U_13 109.5 . . ?
H01T_13 C2_13 H01U_13 109.5 . . ?
C1_13 C3_13 H01M_13 109.5 . . ?
C1_13 C3_13 H01N_13 109.5 . . ?
H01M_13 C3_13 H01N_13 109.5 . . ?
C1_13 C3_13 H01O_13 109.5 . . ?
H01M_13 C3_13 H01O_13 109.5 . . ?
H01N_13 C3_13 H01O_13 109.5 . . ?
C2_14 C1_14 C14_5 111.2(3) . . ?
C2_14 C1_14 C3_14 111.3(3) . . ?
C14_5 C1_14 C3_14 112.2(3) . . ?
C2_14 C1_14 H1_14 107.3 . . ?
C14_5 C1_14 H1_14 107.3 . . ?
C3_14 C1_14 H1_14 107.3 . . ?
C1_14 C2_14 K6_4 144.1(3) . . ?
C1_14 C2_14 H02M_14 109.5 . . ?
K6_4 C2_14 H02M_14 99.8 . . ?
C1_14 C2_14 H02N_14 109.5 . . ?
K6_4 C2_14 H02N_14 78.5 . . ?
H02M_14 C2_14 H02N_14 109.5 . . ?
C1_14 C2_14 H02O_14 109.5 . . ?
K6_4 C2_14 H02O_14 38.7 . . ?
H02M_14 C2_14 H02O_14 109.5 . . ?
H02N_14 C2_14 H02O_14 109.5 . . ?
C1_14 C3_14 H02D_14 109.5 . . ?
C1_14 C3_14 H02E_14 109.5 . . ?
H02D_14 C3_14 H02E_14 109.5 . . ?
C1_14 C3_14 H02F_14 109.5 . . ?
H02D_14 C3_14 H02F_14 109.5 . . ?
H02E_14 C3_14 H02F_14 109.5 . . ?

_refine_diff_density_max         1.192
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_Compound_4aK
_database_code_depnum_ccdc_archive 'CCDC 2409888'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H86 K N2 Ni O3 S4'
_chemical_formula_sum            'C54 H86 K N2 Ni O3 S4'
_chemical_formula_weight         1037.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.042
_cell_length_b                   30.09600(10)
_cell_length_c                   34.28230(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.44
_cell_angle_gamma                90
_cell_volume                     11320.81(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    139988
_cell_measurement_theta_min      2.9410
_cell_measurement_theta_max      77.2830

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             4472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100

_shelx_estimated_absorpt_T_min   0.309
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_coefficient_mu    2.845
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            237467
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.594
_diffrn_reflns_theta_max         77.555
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23923
_reflns_number_gt                22708
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
'the thf-molecules showed 2 and three-fold disorder and were refined using Part 1-3 as well as similarity and rigid body restraints (SIMU, RIGU).'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+11.8748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23923
_refine_ls_number_parameters     1399
_refine_ls_number_restraints     1509
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.002
_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
Ni01 Ni 0.20166(3) 0.25666(2) 0.62632(2) 0.02444(8) Uani 1 1 d . . . . .
Ni02 Ni 0.79035(3) 0.24969(2) 0.87919(2) 0.02368(8) Uani 1 1 d . . . . .
K004 K 1.03952(4) 0.28780(2) 0.82784(2) 0.03757(11) Uani 1 1 d . . . . .
K00B K 0.45086(5) 0.32936(2) 0.57042(2) 0.04694(13) Uani 1 1 d . . . . .
S1_1 S 0.64774(4) 0.29950(2) 0.87071(2) 0.02801(10) Uani 1 1 d . . . . .
S2_1 S 0.89190(4) 0.30896(2) 0.89954(2) 0.02302(9) Uani 1 1 d . . . . .
C3_1 C 0.75610(16) 0.33954(6) 0.88860(5) 0.0221(3) Uani 1 1 d . . . . .
C4_1 C 0.73868(15) 0.38364(6) 0.89320(5) 0.0198(3) Uani 1 1 d . . . . .
C5_1 C 0.61525(16) 0.40758(6) 0.88779(5) 0.0226(4) Uani 1 1 d . . . . .
C6_1 C 0.65252(17) 0.45654(6) 0.89513(6) 0.0247(4) Uani 1 1 d . . . . .
H6A_1 H 0.655038 0.472239 0.869855 0.030 Uiso 1 1 calc R U . . .
H6B_1 H 0.593017 0.471767 0.910080 0.030 Uiso 1 1 calc R U . . .
C7_1 C 0.77966(16) 0.45660(6) 0.91874(5) 0.0220(3) Uani 1 1 d . . . . .
N8_1 N 0.83095(13) 0.41388(5) 0.90590(4) 0.0188(3) Uani 1 1 d . . . . .
C9_1 C 0.54846(17) 0.40250(7) 0.84627(6) 0.0290(4) Uani 1 1 d . . . . .
H9A_1 H 0.603123 0.411019 0.826914 0.043 Uiso 1 1 calc R U . . .
H9B_1 H 0.476385 0.421732 0.843435 0.043 Uiso 1 1 calc R U . . .
H9C_1 H 0.523226 0.371503 0.841964 0.043 Uiso 1 1 calc R U . . .
C10_1 C 0.53173(17) 0.39080(7) 0.91757(6) 0.0273(4) Uani 1 1 d . . . . .
H10A_1 H 0.457043 0.408648 0.915448 0.041 Uiso 1 1 calc R U . . .
H10B_1 H 0.573981 0.393449 0.944178 0.041 Uiso 1 1 calc R U . . .
H10C_1 H 0.510876 0.359598 0.912096 0.041 Uiso 1 1 calc R U . . .
C11_1 C 0.76879(17) 0.45697(7) 0.96304(6) 0.0262(4) Uani 1 1 d . . . . .
H11A_1 H 0.716505 0.481712 0.969249 0.039 Uiso 1 1 calc R U . . .
H11B_1 H 0.849891 0.460564 0.977532 0.039 Uiso 1 1 calc R U . . .
H11C_1 H 0.733046 0.428888 0.970602 0.039 Uiso 1 1 calc R U . . .
C12_1 C 0.85528(17) 0.49619(6) 0.90833(6) 0.0267(4) Uani 1 1 d . . . . .
H12A_1 H 0.860862 0.496333 0.880001 0.040 Uiso 1 1 calc R U . . .
H12B_1 H 0.937268 0.494051 0.922476 0.040 Uiso 1 1 calc R U . . .
H12C_1 H 0.816447 0.523722 0.915797 0.040 Uiso 1 1 calc R U . . .
C13_1 C 0.95312(15) 0.40853(6) 0.89596(5) 0.0189(3) Uani 1 1 d . . . . .
C14_1 C 1.04952(16) 0.39934(6) 0.92547(5) 0.0205(3) Uani 1 1 d . . . . .
C15_1 C 1.16614(16) 0.39243(6) 0.91451(6) 0.0236(4) Uani 1 1 d . . . . .
H15_1 H 1.232236 0.387449 0.934254 0.028 Uiso 1 1 calc R U . . .
C16_1 C 1.18744(17) 0.39269(6) 0.87551(6) 0.0251(4) Uani 1 1 d . . . . .
H16_1 H 1.266735 0.386746 0.868544 0.030 Uiso 1 1 calc R U . . .
C17_1 C 1.09244(17) 0.40166(6) 0.84670(5) 0.0240(4) Uani 1 1 d . . . . .
H17_1 H 1.107355 0.401782 0.819946 0.029 Uiso 1 1 calc R U . . .
C18_1 C 0.97498(16) 0.41056(6) 0.85620(5) 0.0209(3) Uani 1 1 d . . . . .
C19_1 C 1.03052(17) 0.39527(6) 0.96859(5) 0.0230(4) Uani 1 1 d . . . . .
H19_1 H 0.940809 0.395303 0.970493 0.028 Uiso 1 1 calc R U . . .
C20_1 C 1.08355(19) 0.35202(7) 0.98699(6) 0.0306(4) Uani 1 1 d . . . . .
H20A_1 H 1.048601 0.326632 0.971757 0.046 Uiso 1 1 calc R U . . .
H20B_1 H 1.063659 0.349741 1.014067 0.046 Uiso 1 1 calc R U . . .
H20C_1 H 1.172271 0.352065 0.986904 0.046 Uiso 1 1 calc R U . . .
C21_1 C 1.08642(19) 0.43551(7) 0.99168(6) 0.0295(4) Uani 1 1 d . . . . .
H21A_1 H 1.174865 0.435669 0.990882 0.044 Uiso 1 1 calc R U . . .
H21B_1 H 1.068715 0.433555 1.019005 0.044 Uiso 1 1 calc R U . . .
H21C_1 H 1.051328 0.462935 0.979868 0.044 Uiso 1 1 calc R U . . .
C22_1 C 0.87557(17) 0.42095(6) 0.82312(5) 0.0239(4) Uani 1 1 d . . . . .
H22_1 H 0.801246 0.430224 0.835224 0.029 Uiso 1 1 calc R U . . .
C23_1 C 0.84288(18) 0.37942(7) 0.79822(6) 0.0290(4) Uani 1 1 d . . . . .
H23A_1 H 0.776861 0.386512 0.777612 0.043 Uiso 1 1 calc R U . . .
H23B_1 H 0.816343 0.355758 0.814963 0.043 Uiso 1 1 calc R U . . .
H23C_1 H 0.914557 0.369457 0.786166 0.043 Uiso 1 1 calc R U . . .
C24_1 C 0.9111(2) 0.45934(7) 0.79718(6) 0.0323(4) Uani 1 1 d . . . . .
H24A_1 H 0.980948 0.450424 0.783680 0.048 Uiso 1 1 calc R U . . .
H24B_1 H 0.933060 0.485427 0.813570 0.048 Uiso 1 1 calc R U . . .
H24C_1 H 0.842090 0.466661 0.777723 0.048 Uiso 1 1 calc R U . . .
S1_2 S 0.68672(4) 0.19088(2) 0.86070(2) 0.02709(10) Uani 1 1 d . . . . .
C2_2 C 0.82431(16) 0.16179(6) 0.86227(5) 0.0233(4) Uani 1 1 d . . . . .
S3_2 S 0.93636(4) 0.20042(2) 0.88072(2) 0.02667(10) Uani 1 1 d . . . . .
C4_2 C 0.84201(16) 0.11919(6) 0.85092(5) 0.0212(3) Uani 1 1 d . . . . .
C5_2 C 0.96532(17) 0.09712(6) 0.84716(6) 0.0250(4) Uani 1 1 d . . . . .
C6_2 C 0.92790(17) 0.04925(7) 0.83509(6) 0.0288(4) Uani 1 1 d . . . . .
H6A_2 H 0.978347 0.038205 0.815026 0.035 Uiso 1 1 calc R U . . .
H6B_2 H 0.939691 0.029285 0.858154 0.035 Uiso 1 1 calc R U . . .
C7_2 C 0.79284(17) 0.05029(6) 0.81836(6) 0.0243(4) Uani 1 1 d . . . . .
N8_2 N 0.74743(13) 0.08996(5) 0.83840(4) 0.0209(3) Uani 1 1 d . . . . .
C9_2 C 1.05016(18) 0.09636(8) 0.88579(7) 0.0334(4) Uani 1 1 d . . . . .
H9A_2 H 1.122239 0.078353 0.882477 0.050 Uiso 1 1 calc R U . . .
H9B_2 H 1.006986 0.083494 0.906561 0.050 Uiso 1 1 calc R U . . .
H9C_2 H 1.075453 0.126753 0.893014 0.050 Uiso 1 1 calc R U . . .
C10_2 C 1.03286(18) 0.12016(7) 0.81608(6) 0.0318(4) Uani 1 1 d . . . . .
H10A_2 H 0.980861 0.120554 0.790959 0.048 Uiso 1 1 calc R U . . .
H10B_2 H 1.108199 0.103948 0.813045 0.048 Uiso 1 1 calc R U . . .
H10C_2 H 1.052701 0.150721 0.824363 0.048 Uiso 1 1 calc R U . . .
C11_2 C 0.72591(19) 0.00844(6) 0.82833(7) 0.0312(4) Uani 1 1 d . . . . .
H11A_2 H 0.638367 0.012183 0.820543 0.047 Uiso 1 1 calc R U . . .
H11B_2 H 0.740191 0.003003 0.856661 0.047 Uiso 1 1 calc R U . . .
H11C_2 H 0.755968 -0.016878 0.814231 0.047 Uiso 1 1 calc R U . . .
C12_2 C 0.77984(19) 0.05626(7) 0.77355(6) 0.0302(4) Uani 1 1 d . . . . .
H12A_2 H 0.825620 0.032867 0.761762 0.045 Uiso 1 1 calc R U . . .
H12B_2 H 0.812009 0.085386 0.767135 0.045 Uiso 1 1 calc R U . . .
H12C_2 H 0.693599 0.054341 0.763185 0.045 Uiso 1 1 calc R U . . .
C13_2 C 0.63315(16) 0.09054(6) 0.85506(6) 0.0223(4) Uani 1 1 d . . . . .
C14_2 C 0.63232(18) 0.08033(7) 0.89508(6) 0.0285(4) Uani 1 1 d . . . . .
C15_2 C 0.5225(2) 0.08285(8) 0.91142(7) 0.0374(5) Uani 1 1 d . . . . .
H15_2 H 0.521317 0.076896 0.938594 0.045 Uiso 1 1 calc R U . . .
C16_2 C 0.4151(2) 0.09387(8) 0.88871(7) 0.0393(5) Uani 1 1 d . . . . .
H16_2 H 0.340798 0.095327 0.900207 0.047 Uiso 1 1 calc R U . . .
C17_2 C 0.41650(18) 0.10270(7) 0.84943(7) 0.0343(5) Uani 1 1 d . . . . .
H17_2 H 0.342176 0.109677 0.833916 0.041 Uiso 1 1 calc R U . . .
C18_2 C 0.52483(17) 0.10167(6) 0.83166(6) 0.0256(4) Uani 1 1 d . . . . .
C19_2 C 0.7462(2) 0.06739(8) 0.92173(6) 0.0362(5) Uani 1 1 d . . . . .
H19_2 H 0.813212 0.062576 0.904840 0.043 Uiso 1 1 calc R U . . .
C20_2 C 0.7284(3) 0.02392(10) 0.94373(8) 0.0506(6) Uani 1 1 d . . . . .
H20A_2 H 0.699336 0.000749 0.924883 0.076 Uiso 1 1 calc R U . . .
H20B_2 H 0.668324 0.028500 0.962325 0.076 Uiso 1 1 calc R U . . .
H20C_2 H 0.806204 0.014739 0.958046 0.076 Uiso 1 1 calc R U . . .
C21_2 C 0.7856(2) 0.10493(10) 0.95051(7) 0.0471(6) Uani 1 1 d . . . . .
H21A_2 H 0.804890 0.131473 0.935848 0.071 Uiso 1 1 calc R U . . .
H21B_2 H 0.857879 0.095662 0.967816 0.071 Uiso 1 1 calc R U . . .
H21C_2 H 0.719238 0.111688 0.966306 0.071 Uiso 1 1 calc R U . . .
C22_2 C 0.51981(18) 0.11307(7) 0.78854(6) 0.0294(4) Uani 1 1 d . . . . .
H22_2 H 0.605418 0.115419 0.781837 0.035 Uiso 1 1 calc R U . . .
C23_2 C 0.4558(2) 0.07590(7) 0.76330(7) 0.0354(5) Uani 1 1 d . . . . .
H23A_2 H 0.464393 0.081474 0.735573 0.053 Uiso 1 1 calc R U . . .
H23B_2 H 0.369190 0.075280 0.767076 0.053 Uiso 1 1 calc R U . . .
H23C_2 H 0.493136 0.047255 0.771138 0.053 Uiso 1 1 calc R U . . .
C24_2 C 0.4565(2) 0.15754(7) 0.77884(8) 0.0401(5) Uani 1 1 d . . . . .
H24A_2 H 0.459800 0.164535 0.751056 0.060 Uiso 1 1 calc R U . . .
H24B_2 H 0.497888 0.180973 0.795121 0.060 Uiso 1 1 calc R U . . .
H24C_2 H 0.371254 0.155625 0.784115 0.060 Uiso 1 1 calc R U . . .
S1_3 S 0.10470(4) 0.19415(2) 0.61538(2) 0.02579(10) Uani 1 1 d . . . . .
C2_3 C 0.24610(16) 0.16735(6) 0.61963(6) 0.0234(4) Uani 1 1 d . . . . .
S3_3 S 0.35227(4) 0.21071(2) 0.62701(2) 0.03068(11) Uani 1 1 d . . . . .
C4_3 C 0.27405(16) 0.12310(6) 0.61887(5) 0.0225(4) Uani 1 1 d . . . . .
C5_3 C 0.40438(17) 0.10473(7) 0.62286(6) 0.0271(4) Uani 1 1 d . . . . .
C6_3 C 0.38231(19) 0.05512(7) 0.62979(6) 0.0316(4) Uani 1 1 d . . . . .
H6A_3 H 0.389932 0.048704 0.658284 0.038 Uiso 1 1 calc R U . . .
H6B_3 H 0.443049 0.036985 0.617759 0.038 Uiso 1 1 calc R U . . .
C7_3 C 0.25253(18) 0.04395(7) 0.61084(7) 0.0297(4) Uani 1 1 d . . . . .
N8_3 N 0.19237(13) 0.08825(5) 0.61359(5) 0.0225(3) Uani 1 1 d . . . . .
C9_3 C 0.48627(19) 0.12284(8) 0.65903(6) 0.0355(5) Uani 1 1 d . . . . .
H9A_3 H 0.553888 0.102210 0.666036 0.053 Uiso 1 1 calc R U . . .
H9B_3 H 0.438004 0.125799 0.681203 0.053 Uiso 1 1 calc R U . . .
H9C_3 H 0.518705 0.151965 0.652746 0.053 Uiso 1 1 calc R U . . .
C10_3 C 0.46577(18) 0.11500(8) 0.58581(6) 0.0321(4) Uani 1 1 d . . . . .
H10A_3 H 0.414695 0.103823 0.562658 0.048 Uiso 1 1 calc R U . . .
H10B_3 H 0.545708 0.100518 0.587705 0.048 Uiso 1 1 calc R U . . .
H10C_3 H 0.476038 0.147191 0.583429 0.048 Uiso 1 1 calc R U . . .
C11_3 C 0.1967(2) 0.00844(7) 0.63480(9) 0.0463(6) Uani 1 1 d . . . . .
H11A_3 H 0.109780 0.005468 0.625651 0.069 Uiso 1 1 calc R U . . .
H11B_3 H 0.206650 0.016947 0.662566 0.069 Uiso 1 1 calc R U . . .
H11C_3 H 0.237763 -0.019991 0.631621 0.069 Uiso 1 1 calc R U . . .
C12_3 C 0.2523(2) 0.02831(9) 0.56889(8) 0.0472(6) Uani 1 1 d . . . . .
H12A_3 H 0.169715 0.019120 0.558574 0.071 Uiso 1 1 calc R U . . .
H12B_3 H 0.308060 0.003086 0.568098 0.071 Uiso 1 1 calc R U . . .
H12C_3 H 0.278894 0.052608 0.552834 0.071 Uiso 1 1 calc R U . . .
C13_3 C 0.06527(15) 0.09263(6) 0.61816(5) 0.0202(3) Uani 1 1 d . . . . .
C14_3 C 0.03013(16) 0.09381(6) 0.65641(5) 0.0227(4) Uani 1 1 d . . . . .
C15_3 C -0.09335(17) 0.09798(7) 0.66060(6) 0.0277(4) Uani 1 1 d . . . . .
H15_3 H -0.118684 0.099013 0.686164 0.033 Uiso 1 1 calc R U . . .
C16_3 C -0.17984(18) 0.10066(8) 0.62817(6) 0.0319(4) Uani 1 1 d . . . . .
H16_3 H -0.263771 0.103129 0.631576 0.038 Uiso 1 1 calc R U . . .
C17_3 C -0.14397(17) 0.09972(7) 0.59078(6) 0.0283(4) Uani 1 1 d . . . . .
H17_3 H -0.203889 0.101575 0.568678 0.034 Uiso 1 1 calc R U . . .
C18_3 C -0.02134(16) 0.09611(6) 0.58500(6) 0.0229(4) Uani 1 1 d . . . . .
C19_3 C 0.01319(18) 0.09831(6) 0.54329(6) 0.0266(4) Uani 1 1 d . . . . .
H19_3 H 0.104035 0.096902 0.544577 0.032 Uiso 1 1 calc R U . . .
C20_3 C -0.0402(2) 0.05867(7) 0.51890(6) 0.0330(4) Uani 1 1 d . . . . .
H20A_3 H -0.129243 0.061040 0.515119 0.050 Uiso 1 1 calc R U . . .
H20B_3 H -0.016680 0.030944 0.532724 0.050 Uiso 1 1 calc R U . . .
H20C_3 H -0.008669 0.058721 0.493290 0.050 Uiso 1 1 calc R U . . .
C21_3 C -0.0295(2) 0.14216(7) 0.52350(6) 0.0354(5) Uani 1 1 d . . . . .
H21A_3 H -0.002835 0.143510 0.497204 0.053 Uiso 1 1 calc R U . . .
H21B_3 H 0.005681 0.167147 0.539238 0.053 Uiso 1 1 calc R U . . .
H21C_3 H -0.118631 0.143855 0.521399 0.053 Uiso 1 1 calc R U . . .
C22_3 C 0.12077(17) 0.09264(7) 0.69316(6) 0.0262(4) Uani 1 1 d . . . . .
H22_3 H 0.202912 0.085634 0.685088 0.031 Uiso 1 1 calc R U . . .
C23_3 C 0.1282(2) 0.13817(7) 0.71337(6) 0.0348(5) Uani 1 1 d . . . . .
H23A_3 H 0.154431 0.160542 0.695319 0.052 Uiso 1 1 calc R U . . .
H23B_3 H 0.187061 0.136840 0.736959 0.052 Uiso 1 1 calc R U . . .
H23C_3 H 0.047817 0.146217 0.720733 0.052 Uiso 1 1 calc R U . . .
C24_3 C 0.0888(2) 0.05655(8) 0.72187(6) 0.0342(5) Uani 1 1 d . . . . .
H24A_3 H 0.078759 0.028026 0.708102 0.051 Uiso 1 1 calc R U . . .
H24B_3 H 0.012742 0.064429 0.732386 0.051 Uiso 1 1 calc R U . . .
H24C_3 H 0.154625 0.054136 0.743466 0.051 Uiso 1 1 calc R U . . .
S1_4 S 0.05263(4) 0.30394(2) 0.62780(2) 0.02974(11) Uani 1 1 d . . . . .
C2_4 C 0.16300(17) 0.34453(6) 0.64324(6) 0.0247(4) Uani 1 1 d . . . . .
S3_4 S 0.30408(4) 0.31705(2) 0.64240(2) 0.02714(10) Uani 1 1 d . . . . .
C4_4 C 0.14586(16) 0.38628(6) 0.65575(5) 0.0223(4) Uani 1 1 d . . . . .
C5_4 C 0.02329(17) 0.40626(7) 0.66400(6) 0.0257(4) Uani 1 1 d . . . . .
C6_4 C 0.06007(17) 0.45410(6) 0.67665(6) 0.0256(4) Uani 1 1 d . . . . .
H6A_4 H 0.040169 0.474881 0.654466 0.031 Uiso 1 1 calc R U . . .
H6B_4 H 0.015255 0.463589 0.698668 0.031 Uiso 1 1 calc R U . . .
C7_4 C 0.19798(17) 0.45431(6) 0.68948(5) 0.0229(4) Uani 1 1 d . . . . .
N8_4 N 0.24097(14) 0.41656(5) 0.66652(4) 0.0207(3) Uani 1 1 d . . . . .
C9_4 C -0.03128(18) 0.38099(7) 0.69678(6) 0.0318(4) Uani 1 1 d . . . . .
H9A_4 H -0.105012 0.396264 0.703089 0.048 Uiso 1 1 calc R U . . .
H9B_4 H 0.028349 0.379898 0.720196 0.048 Uiso 1 1 calc R U . . .
H9C_4 H -0.052035 0.350674 0.687980 0.048 Uiso 1 1 calc R U . . .
C10_4 C -0.07215(19) 0.40699(7) 0.62768(7) 0.0334(4) Uani 1 1 d . . . . .
H10A_4 H -0.038315 0.422265 0.606098 0.050 Uiso 1 1 calc R U . . .
H10B_4 H -0.145146 0.422729 0.634014 0.050 Uiso 1 1 calc R U . . .
H10C_4 H -0.093777 0.376453 0.619795 0.050 Uiso 1 1 calc R U . . .
C11_4 C 0.22362(18) 0.44609(7) 0.73397(6) 0.0274(4) Uani 1 1 d . . . . .
H11A_4 H 0.194519 0.416441 0.740185 0.041 Uiso 1 1 calc R U . . .
H11B_4 H 0.181166 0.468526 0.748075 0.041 Uiso 1 1 calc R U . . .
H11C_4 H 0.311491 0.448082 0.741959 0.041 Uiso 1 1 calc R U . . .
C12_4 C 0.25532(19) 0.49821(6) 0.67911(6) 0.0281(4) Uani 1 1 d . . . . .
H12A_4 H 0.237925 0.503594 0.650841 0.042 Uiso 1 1 calc R U . . .
H12B_4 H 0.343705 0.496847 0.686254 0.042 Uiso 1 1 calc R U . . .
H12C_4 H 0.221206 0.522426 0.693563 0.042 Uiso 1 1 calc R U . . .
C13_4 C 0.34488(17) 0.42017(6) 0.64506(5) 0.0219(3) Uani 1 1 d . . . . .
C14_4 C 0.46256(17) 0.41117(6) 0.66396(6) 0.0247(4) Uani 1 1 d . . . . .
C15_4 C 0.56267(18) 0.41547(7) 0.64265(7) 0.0313(4) Uani 1 1 d . . . . .
H15_4 H 0.642159 0.409676 0.655264 0.038 Uiso 1 1 calc R U . . .
C16_4 C 0.5485(2) 0.42794(8) 0.60368(7) 0.0383(5) Uani 1 1 d . . . . .
H16_4 H 0.619654 0.441547 0.592502 0.046 Uiso 1 1 calc R U . . .
C17_4 C 0.4324(2) 0.43634(8) 0.58508(6) 0.0356(5) Uani 1 1 d . . . . .
H17_4 H 0.426050 0.455969 0.561401 0.043 Uiso 1 1 calc R U . . .
C18_4 C 0.32979(19) 0.43300(7) 0.60518(6) 0.0275(4) Uani 1 1 d . . . . .
C19_4 C 0.48480(17) 0.39700(7) 0.70657(6) 0.0276(4) Uani 1 1 d . . . . .
H19_4 H 0.403916 0.390787 0.715930 0.033 Uiso 1 1 calc R U . . .
C20_4 C 0.5620(2) 0.35478(8) 0.71226(8) 0.0384(5) Uani 1 1 d . . . . .
H20A_4 H 0.521130 0.330547 0.696857 0.058 Uiso 1 1 calc R U . . .
H20B_4 H 0.572045 0.346607 0.740107 0.058 Uiso 1 1 calc R U . . .
H20C_4 H 0.642124 0.360133 0.703461 0.058 Uiso 1 1 calc R U . . .
C21_4 C 0.54628(19) 0.43443(7) 0.73205(6) 0.0323(4) Uani 1 1 d . . . . .
H21A_4 H 0.629904 0.438531 0.725700 0.048 Uiso 1 1 calc R U . . .
H21B_4 H 0.547723 0.426554 0.759834 0.048 Uiso 1 1 calc R U . . .
H21C_4 H 0.500421 0.462084 0.726867 0.048 Uiso 1 1 calc R U . . .
C22_4 C 0.2062(2) 0.44327(8) 0.58313(6) 0.0338(5) Uani 1 1 d . . . . .
H22_4 H 0.146361 0.445516 0.602896 0.041 Uiso 1 1 calc R U . . .
C23_4 C 0.1644(2) 0.40532(9) 0.55502(7) 0.0438(6) Uani 1 1 d . . . . .
H23A_4 H 0.083859 0.412278 0.541394 0.066 Uiso 1 1 calc R U . . .
H23B_4 H 0.159931 0.377704 0.569935 0.066 Uiso 1 1 calc R U . . .
H23C_4 H 0.222842 0.401692 0.535736 0.066 Uiso 1 1 calc R U . . .
C24_4 C 0.2043(3) 0.48763(9) 0.56106(7) 0.0473(6) Uani 1 1 d . . . . .
H24A_4 H 0.257000 0.485592 0.539965 0.071 Uiso 1 1 calc R U . . .
H24B_4 H 0.233871 0.511319 0.579307 0.071 Uiso 1 1 calc R U . . .
H24C_4 H 0.120732 0.494329 0.549810 0.071 Uiso 1 1 calc R U . . .
O1_51 O 0.6226(3) 0.35705(16) 0.52554(11) 0.0558(8) Uani 0.564(3) 1 d D U P A 1
C2_51 C 0.7465(4) 0.3660(2) 0.53933(11) 0.0660(9) Uani 0.564(3) 1 d D U P A 1
H2A_51 H 0.772554 0.347573 0.562718 0.079 Uiso 0.564(3) 1 calc R U P A 1
H2B_51 H 0.756744 0.397656 0.546740 0.079 Uiso 0.564(3) 1 calc R U P A 1
C3_51 C 0.8212(3) 0.3552(2) 0.50717(13) 0.0674(10) Uani 0.564(3) 1 d D U P A 1
H3A_51 H 0.853374 0.324505 0.509802 0.081 Uiso 0.564(3) 1 calc R U P A 1
H3B_51 H 0.890138 0.376152 0.506877 0.081 Uiso 0.564(3) 1 calc R U P A 1
C4_51 C 0.7320(4) 0.3601(2) 0.47057(10) 0.0691(11) Uani 0.564(3) 1 d D U P A 1
H4A_51 H 0.730797 0.390918 0.460553 0.083 Uiso 0.564(3) 1 calc R U P A 1
H4B_51 H 0.752444 0.339607 0.449649 0.083 Uiso 0.564(3) 1 calc R U P A 1
C5_51 C 0.6128(4) 0.3480(2) 0.48453(11) 0.0605(10) Uani 0.564(3) 1 d D U P A 1
H5A_51 H 0.546167 0.365733 0.470491 0.073 Uiso 0.564(3) 1 calc R U P A 1
H5B_51 H 0.595027 0.316091 0.479604 0.073 Uiso 0.564(3) 1 calc R U P A 1
O1_52 O 0.5950(7) 0.3688(3) 0.5184(3) 0.0604(11) Uani 0.239(2) 1 d D U P A 2
C2_52 C 0.6990(9) 0.3970(3) 0.5213(3) 0.0668(12) Uiso 0.239(2) 1 d D U P A 2
H2A_52 H 0.753099 0.390268 0.545641 0.080 Uiso 0.239(2) 1 calc R U P A 2
H2B_52 H 0.673603 0.428489 0.522190 0.080 Uiso 0.239(2) 1 calc R U P A 2
C3_52 C 0.7639(9) 0.3889(3) 0.4864(3) 0.0659(12) Uani 0.239(2) 1 d D U P A 2
H3A_52 H 0.853221 0.391406 0.493004 0.079 Uiso 0.239(2) 1 calc R U P A 2
H3B_52 H 0.737156 0.410008 0.465005 0.079 Uiso 0.239(2) 1 calc R U P A 2
C4_52 C 0.7276(10) 0.3417(3) 0.4748(3) 0.0630(13) Uani 0.239(2) 1 d D U P A 2
H4A_52 H 0.726798 0.337171 0.446196 0.076 Uiso 0.239(2) 1 calc R U P A 2
H4B_52 H 0.783466 0.319898 0.488932 0.076 Uiso 0.239(2) 1 calc R U P A 2
C5_52 C 0.6020(10) 0.3381(4) 0.4870(4) 0.0599(12) Uani 0.239(2) 1 d D U P A 2
H5A_52 H 0.540276 0.345443 0.464714 0.072 Uiso 0.239(2) 1 calc R U P A 2
H5B_52 H 0.586812 0.307492 0.495838 0.072 Uiso 0.239(2) 1 calc R U P A 2
O1_53 O 0.6282(9) 0.3378(3) 0.5253(3) 0.0591(12) Uiso 0.197(2) 1 d D U P A 3
C2_53 C 0.5692(7) 0.3769(4) 0.5094(5) 0.0607(14) Uiso 0.197(2) 1 d D U P A 3
H2A_53 H 0.514960 0.388925 0.528000 0.073 Uiso 0.197(2) 1 calc R U P A 3
H2B_53 H 0.518987 0.369837 0.484441 0.073 Uiso 0.197(2) 1 calc R U P A 3
C3_53 C 0.6632(10) 0.4101(3) 0.5025(5) 0.0648(14) Uiso 0.197(2) 1 d D U P A 3
H3A_53 H 0.654764 0.437068 0.518594 0.078 Uiso 0.197(2) 1 calc R U P A 3
H3B_53 H 0.656147 0.418802 0.474512 0.078 Uiso 0.197(2) 1 calc R U P A 3
C4_53 C 0.7837(8) 0.3875(4) 0.5145(4) 0.0676(13) Uiso 0.197(2) 1 d D U P A 3
H4A_53 H 0.821261 0.377248 0.491188 0.081 Uiso 0.197(2) 1 calc R U P A 3
H4B_53 H 0.841005 0.407827 0.529972 0.081 Uiso 0.197(2) 1 calc R U P A 3
C5_53 C 0.7513(9) 0.3490(4) 0.5389(4) 0.0622(14) Uiso 0.197(2) 1 d D U P A 3
H5A_53 H 0.805825 0.323459 0.535631 0.075 Uiso 0.197(2) 1 calc R U P A 3
H5B_53 H 0.758731 0.357237 0.567027 0.075 Uiso 0.197(2) 1 calc R U P A 3
O1_61 O 0.6673(5) 0.28538(17) 0.59495(18) 0.0613(11) Uani 0.462(5) 1 d D U P A
1
C2_61 C 0.6997(11) 0.2698(3) 0.63402(15) 0.0625(11) Uani 0.462(5) 1 d D U P A 1
H2A_61 H 0.626361 0.268048 0.648119 0.075 Uiso 0.462(5) 1 calc R U P A 1
H2B_61 H 0.758460 0.290453 0.648423 0.075 Uiso 0.462(5) 1 calc R U P A 1
C3_61 C 0.7553(9) 0.2251(2) 0.63184(17) 0.0600(12) Uani 0.462(5) 1 d D U P A 1
H3A_61 H 0.708528 0.202677 0.645045 0.072 Uiso 0.462(5) 1 calc R U P A 1
H3B_61 H 0.840581 0.225192 0.644374 0.072 Uiso 0.462(5) 1 calc R U P A 1
C4_61 C 0.7505(7) 0.21531(15) 0.5884(2) 0.0589(12) Uani 0.462(5) 1 d D U P A 1
H4A_61 H 0.825761 0.200253 0.582276 0.071 Uiso 0.462(5) 1 calc R U P A 1
H4B_61 H 0.679279 0.196534 0.579309 0.071 Uiso 0.462(5) 1 calc R U P A 1
C5_61 C 0.7391(5) 0.26069(17) 0.57024(14) 0.0556(11) Uani 0.462(5) 1 d D U P A
1
H5A_61 H 0.820232 0.274503 0.569717 0.067 Uiso 0.462(5) 1 calc R U P A 1
H5B_61 H 0.697947 0.259117 0.543084 0.067 Uiso 0.462(5) 1 calc R U P A 1
O1_62 O 0.6288(4) 0.27561(15) 0.59326(15) 0.0563(9) Uani 0.538(5) 1 d D U P A 2
C2_62 C 0.6872(9) 0.2703(3) 0.63221(14) 0.0638(11) Uani 0.538(5) 1 d D U P A 2
H2A_62 H 0.625841 0.263609 0.650354 0.077 Uiso 0.538(5) 1 calc R U P A 2
H2B_62 H 0.730093 0.297969 0.641063 0.077 Uiso 0.538(5) 1 calc R U P A 2
C3_62 C 0.7756(6) 0.2331(2) 0.63232(15) 0.0618(12) Uani 0.538(5) 1 d D U P A 2
H3A_62 H 0.743672 0.205927 0.643890 0.074 Uiso 0.538(5) 1 calc R U P A 2
H3B_62 H 0.854580 0.241050 0.647263 0.074 Uiso 0.538(5) 1 calc R U P A 2
C4_62 C 0.7893(4) 0.2263(2) 0.58924(17) 0.0589(11) Uani 0.538(5) 1 d D U P A 2
H4A_62 H 0.854457 0.245392 0.580734 0.071 Uiso 0.538(5) 1 calc R U P A 2
H4B_62 H 0.807219 0.194856 0.583562 0.071 Uiso 0.538(5) 1 calc R U P A 2
C5_62 C 0.6661(4) 0.23987(17) 0.56995(13) 0.0591(10) Uani 0.538(5) 1 d D U P A
2
H5A_62 H 0.671170 0.249747 0.542639 0.071 Uiso 0.538(5) 1 calc R U P A 2
H5B_62 H 0.607852 0.214816 0.569581 0.071 Uiso 0.538(5) 1 calc R U P A 2
O1_71 O 0.3131(6) 0.2932(2) 0.5130(3) 0.0613(11) Uani 0.407(7) 1 d D U P A 1
C2_71 C 0.1853(6) 0.2880(2) 0.5134(3) 0.0612(12) Uani 0.407(7) 1 d D U P A 1
H2A_71 H 0.140922 0.307919 0.493759 0.073 Uiso 0.407(7) 1 calc R U P A 1
H2B_71 H 0.162103 0.295888 0.539639 0.073 Uiso 0.407(7) 1 calc R U P A 1
C3_71 C 0.1527(6) 0.2412(2) 0.5042(3) 0.0665(12) Uani 0.407(7) 1 d D U P A 1
H3A_71 H 0.095321 0.239275 0.479919 0.080 Uiso 0.407(7) 1 calc R U P A 1
H3B_71 H 0.114385 0.227383 0.525977 0.080 Uiso 0.407(7) 1 calc R U P A 1
C4_71 C 0.2714(7) 0.2184(2) 0.4988(3) 0.0684(12) Uani 0.407(7) 1 d D U P A 1
H4A_71 H 0.301203 0.200702 0.522267 0.082 Uiso 0.407(7) 1 calc R U P A 1
H4B_71 H 0.261948 0.198575 0.475583 0.082 Uiso 0.407(7) 1 calc R U P A 1
C5_71 C 0.3566(6) 0.2559(3) 0.4929(3) 0.0690(12) Uani 0.407(7) 1 d D U P A 1
H5A_71 H 0.440694 0.248269 0.503980 0.083 Uiso 0.407(7) 1 calc R U P A 1
H5B_71 H 0.356360 0.262507 0.464640 0.083 Uiso 0.407(7) 1 calc R U P A 1
O1_72 O 0.3275(4) 0.28356(14) 0.51376(19) 0.0607(9) Uani 0.593(7) 1 d D U P A 2
C2_72 C 0.2046(5) 0.28369(15) 0.4960(2) 0.0734(11) Uani 0.593(7) 1 d D U P A 2
H2A_72 H 0.198148 0.300874 0.471247 0.088 Uiso 0.593(7) 1 calc R U P A 2
H2B_72 H 0.151327 0.297786 0.513838 0.088 Uiso 0.593(7) 1 calc R U P A 2
C3_72 C 0.1659(4) 0.23721(17) 0.48792(19) 0.0660(11) Uani 0.593(7) 1 d D U P A
2
H3A_72 H 0.150557 0.231849 0.459304 0.079 Uiso 0.593(7) 1 calc R U P A 2
H3B_72 H 0.090581 0.230487 0.499977 0.079 Uiso 0.593(7) 1 calc R U P A 2
C4_72 C 0.2705(5) 0.20898(14) 0.5060(2) 0.0661(11) Uani 0.593(7) 1 d D U P A 2
H4A_72 H 0.255035 0.197925 0.532203 0.079 Uiso 0.593(7) 1 calc R U P A 2
H4B_72 H 0.284523 0.183333 0.489009 0.079 Uiso 0.593(7) 1 calc R U P A 2
C5_72 C 0.3766(4) 0.24026(17) 0.50915(18) 0.0610(10) Uani 0.593(7) 1 d D U P A
2
H5A_72 H 0.435695 0.232582 0.532055 0.073 Uiso 0.593(7) 1 calc R U P A 2
H5B_72 H 0.418736 0.238876 0.485159 0.073 Uiso 0.593(7) 1 calc R U P A 2
O1_8 O 1.18660(14) 0.31869(5) 0.77617(5) 0.0425(4) Uani 1 1 d D . . . .
C2_8 C 1.1737(2) 0.29407(8) 0.74023(6) 0.0530(7) Uani 1 1 d D . . . .
H2A_8 H 1.190865 0.313093 0.717941 0.064 Uiso 1 1 calc R U . . .
H2B_8 H 1.090238 0.281853 0.734767 0.064 Uiso 1 1 calc R U . . .
C3_8 C 1.2653(3) 0.25763(7) 0.74680(8) 0.0592(8) Uani 1 1 d D . . . .
H3A_8 H 1.290178 0.246736 0.721645 0.071 Uiso 1 1 calc R U . . .
H3B_8 H 1.232998 0.232450 0.761082 0.071 Uiso 1 1 calc R U . . .
C4_8 C 1.3702(2) 0.28007(9) 0.77136(10) 0.0673(9) Uani 1 1 d D . . . .
H4A_8 H 1.407935 0.259714 0.791925 0.081 Uiso 1 1 calc R U . . .
H4B_8 H 1.433227 0.289695 0.754776 0.081 Uiso 1 1 calc R U . . .
C5_8 C 1.31409(18) 0.31934(8) 0.78935(7) 0.0470(6) Uani 1 1 d D . . . .
H5A_8 H 1.327383 0.317454 0.818345 0.056 Uiso 1 1 calc R U . . .
H5B_8 H 1.351270 0.347230 0.781051 0.056 Uiso 1 1 calc R U . . .
O1_91 O 0.8904(3) 0.26116(10) 0.76754(17) 0.0462(7) Uani 0.699(6) 1 d D U P B 1
C2_91 C 0.7648(3) 0.27191(11) 0.75827(16) 0.0532(9) Uani 0.699(6) 1 d D U P B 1
H2A_91 H 0.754713 0.293794 0.736592 0.064 Uiso 0.699(6) 1 calc R U P B 1
H2B_91 H 0.732341 0.285085 0.781440 0.064 Uiso 0.699(6) 1 calc R U P B 1
C3_91 C 0.6979(3) 0.23052(13) 0.74642(16) 0.0502(9) Uani 0.699(6) 1 d D U P B 1
H3A_91 H 0.657794 0.232925 0.719191 0.060 Uiso 0.699(6) 1 calc R U P B 1
H3B_91 H 0.635168 0.224236 0.764145 0.060 Uiso 0.699(6) 1 calc R U P B 1
C4_91 C 0.7938(3) 0.19447(10) 0.74946(16) 0.0523(9) Uani 0.699(6) 1 d D U P B 1
H4A_91 H 0.793480 0.177493 0.774187 0.063 Uiso 0.699(6) 1 calc R U P B 1
H4B_91 H 0.780748 0.173701 0.726987 0.063 Uiso 0.699(6) 1 calc R U P B 1
C5_91 C 0.9105(3) 0.21976(11) 0.74884(12) 0.0497(8) Uani 0.699(6) 1 d D U P B 1
H5A_91 H 0.979339 0.203495 0.763387 0.060 Uiso 0.699(6) 1 calc R U P B 1
H5B_91 H 0.928769 0.224586 0.721541 0.060 Uiso 0.699(6) 1 calc R U P B 1
O1_92 O 0.8890(8) 0.2561(2) 0.7660(4) 0.0486(12) Uani 0.301(6) 1 d D U P B 2
C2_92 C 0.7835(9) 0.2747(2) 0.7445(3) 0.0483(12) Uani 0.301(6) 1 d D U P B 2
H2A_92 H 0.803440 0.285790 0.718749 0.058 Uiso 0.301(6) 1 calc R U P B 2
H2B_92 H 0.752874 0.299909 0.759121 0.058 Uiso 0.301(6) 1 calc R U P B 2
C3_92 C 0.6897(6) 0.2393(3) 0.7387(4) 0.0520(13) Uani 0.301(6) 1 d D U P B 2
H3A_92 H 0.640156 0.242273 0.712931 0.062 Uiso 0.301(6) 1 calc R U P B 2
H3B_92 H 0.635158 0.239962 0.759719 0.062 Uiso 0.301(6) 1 calc R U P B 2
C4_92 C 0.7645(9) 0.1970(2) 0.7406(3) 0.0528(13) Uani 0.301(6) 1 d D U P B 2
H4A_92 H 0.719720 0.172048 0.751169 0.063 Uiso 0.301(6) 1 calc R U P B 2
H4B_92 H 0.786821 0.188783 0.714397 0.063 Uiso 0.301(6) 1 calc R U P B 2
C5_92 C 0.8750(7) 0.2091(2) 0.7680(3) 0.0516(12) Uiso 0.301(6) 1 d D U P B 2
H5A_92 H 0.864399 0.199898 0.795100 0.062 Uiso 0.301(6) 1 calc R U P B 2
H5B_92 H 0.947964 0.194018 0.759965 0.062 Uiso 0.301(6) 1 calc R U P B 2
O1_10 O 1.23526(16) 0.25878(6) 0.87395(5) 0.0476(4) Uani 1 1 d D . . . .
C2_10 C 1.3236(4) 0.22435(13) 0.87363(8) 0.0947(15) Uani 1 1 d D . . . .
H2A_10 H 1.374045 0.229177 0.851895 0.114 Uiso 1 1 calc R U . . .
H2B_10 H 1.282528 0.195185 0.869707 0.114 Uiso 1 1 calc R U . . .
C3_10 C 1.4013(2) 0.22504(11) 0.91178(9) 0.0742(10) Uani 1 1 d D . . . .
H3A_10 H 1.486307 0.232868 0.908080 0.089 Uiso 1 1 calc R U . . .
H3B_10 H 1.400862 0.195682 0.924792 0.089 Uiso 1 1 calc R U . . .
C4_10 C 1.3456(2) 0.26005(11) 0.93586(8) 0.0700(9) Uani 1 1 d D . . . .
H4A_10 H 1.339738 0.249370 0.962893 0.084 Uiso 1 1 calc R U . . .
H4B_10 H 1.394323 0.287742 0.937100 0.084 Uiso 1 1 calc R U . . .
C5_10 C 1.2217(2) 0.26739(10) 0.91424(6) 0.0548(7) Uani 1 1 d D . . . .
H5A_10 H 1.161608 0.246829 0.923807 0.066 Uiso 1 1 calc R U . . .
H5B_10 H 1.194350 0.298313 0.917729 0.066 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
Ni01 S3_3 2.1610(6) . ?
Ni01 S1_3 2.1764(5) . ?
Ni01 S3_4 2.1784(5) . ?
Ni01 S1_4 2.1804(6) . ?
Ni02 S1_2 2.1634(5) . ?
Ni02 S1_1 2.1699(6) . ?
Ni02 S2_1 2.1796(5) . ?
Ni02 S3_2 2.1868(6) . ?
Ni02 K004 3.6154(6) . ?
K004 O1_91 2.620(4) . ?
K004 O1_10 2.6769(16) . ?
K004 O1_8 2.6991(16) . ?
K004 O1_92 2.716(9) . ?
K004 S2_1 3.1628(6) . ?
K004 C5_10 3.444(2) . ?
K004 S3_2 3.4588(7) . ?
K004 C2_8 3.500(3) . ?
K004 C5_92 3.505(8) . ?
K004 C17_1 3.524(2) . ?
K00B O1_71 2.589(7) . ?
K00B O1_62 2.597(4) . ?
K00B O1_72 2.634(4) . ?
K00B O1_53 2.641(10) . ?
K00B O1_51 2.705(3) . ?
K00B O1_61 2.778(5) . ?
K00B O1_52 2.786(8) . ?
K00B C2_53 2.956(13) . ?
K00B S3_4 3.1225(7) . ?
K00B C17_4 3.269(2) . ?
K00B C16_4 3.315(2) . ?
K00B C5_72 3.448(5) . ?
S1_1 C3_1 1.7593(18) . ?
S2_1 C3_1 1.7634(19) . ?
C3_1 C4_1 1.353(3) . ?
C4_1 N8_1 1.399(2) . ?
C4_1 C5_1 1.534(2) . ?
C5_1 C9_1 1.535(3) . ?
C5_1 C10_1 1.536(3) . ?
C5_1 C6_1 1.543(3) . ?
C6_1 C7_1 1.540(3) . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
C7_1 N8_1 1.491(2) . ?
C7_1 C12_1 1.520(2) . ?
C7_1 C11_1 1.537(3) . ?
N8_1 C13_1 1.437(2) . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 C14_1 1.411(2) . ?
C13_1 C18_1 1.412(2) . ?
C14_1 C15_1 1.397(3) . ?
C14_1 C19_1 1.521(2) . ?
C15_1 C16_1 1.383(3) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.384(3) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.398(2) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C22_1 1.520(2) . ?
C19_1 C20_1 1.534(3) . ?
C19_1 C21_1 1.538(3) . ?
C19_1 H19_1 1.0000 . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
C22_1 C23_1 1.534(3) . ?
C22_1 C24_1 1.536(3) . ?
C22_1 H22_1 1.0000 . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
S1_2 C2_2 1.7492(19) . ?
C2_2 C4_2 1.360(3) . ?
C2_2 S3_2 1.7625(19) . ?
C4_2 N8_2 1.396(2) . ?
C4_2 C5_2 1.533(2) . ?
C5_2 C10_2 1.533(3) . ?
C5_2 C9_2 1.534(3) . ?
C5_2 C6_2 1.542(3) . ?
C6_2 C7_2 1.537(3) . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
C7_2 N8_2 1.492(2) . ?
C7_2 C11_2 1.519(3) . ?
C7_2 C12_2 1.537(3) . ?
N8_2 C13_2 1.442(2) . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 C18_2 1.404(3) . ?
C13_2 C14_2 1.407(3) . ?
C14_2 C15_2 1.394(3) . ?
C14_2 C19_2 1.520(3) . ?
C15_2 C16_2 1.384(3) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.375(3) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.402(3) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C22_2 1.512(3) . ?
C19_2 C21_2 1.531(3) . ?
C19_2 C20_2 1.534(3) . ?
C19_2 H19_2 1.0000 . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
C22_2 C24_2 1.529(3) . ?
C22_2 C23_2 1.537(3) . ?
C22_2 H22_2 1.0000 . ?
C23_2 H23A_2 0.9800 . ?
C23_2 H23B_2 0.9800 . ?
C23_2 H23C_2 0.9800 . ?
C24_2 H24A_2 0.9800 . ?
C24_2 H24B_2 0.9800 . ?
C24_2 H24C_2 0.9800 . ?
S1_3 C2_3 1.7488(19) . ?
C2_3 C4_3 1.368(3) . ?
C2_3 S3_3 1.7534(19) . ?
C4_3 N8_3 1.382(2) . ?
C4_3 C5_3 1.533(2) . ?
C5_3 C6_3 1.536(3) . ?
C5_3 C10_3 1.537(3) . ?
C5_3 C9_3 1.549(3) . ?
C6_3 C7_3 1.543(3) . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C7_3 N8_3 1.497(2) . ?
C7_3 C12_3 1.513(3) . ?
C7_3 C11_3 1.520(3) . ?
N8_3 C13_3 1.436(2) . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C13_3 C18_3 1.405(3) . ?
C13_3 C14_3 1.409(3) . ?
C14_3 C15_3 1.393(3) . ?
C14_3 C22_3 1.519(3) . ?
C15_3 C16_3 1.384(3) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.383(3) . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.395(3) . ?
C17_3 H17_3 0.9500 . ?
C18_3 C19_3 1.522(3) . ?
C19_3 C21_3 1.534(3) . ?
C19_3 C20_3 1.536(3) . ?
C19_3 H19_3 1.0000 . ?
C20_3 H20A_3 0.9800 . ?
C20_3 H20B_3 0.9800 . ?
C20_3 H20C_3 0.9800 . ?
C21_3 H21A_3 0.9800 . ?
C21_3 H21B_3 0.9800 . ?
C21_3 H21C_3 0.9800 . ?
C22_3 C24_3 1.533(3) . ?
C22_3 C23_3 1.533(3) . ?
C22_3 H22_3 1.0000 . ?
C23_3 H23A_3 0.9800 . ?
C23_3 H23B_3 0.9800 . ?
C23_3 H23C_3 0.9800 . ?
C24_3 H24A_3 0.9800 . ?
C24_3 H24B_3 0.9800 . ?
C24_3 H24C_3 0.9800 . ?
S1_4 C2_4 1.7644(19) . ?
C2_4 C4_4 1.348(3) . ?
C2_4 S3_4 1.7668(19) . ?
C4_4 N8_4 1.408(2) . ?
C4_4 C5_4 1.536(3) . ?
C5_4 C9_4 1.535(3) . ?
C5_4 C10_4 1.539(3) . ?
C5_4 C6_4 1.545(3) . ?
C6_4 C7_4 1.537(3) . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6B_4 0.9900 . ?
C7_4 N8_4 1.490(2) . ?
C7_4 C12_4 1.524(3) . ?
C7_4 C11_4 1.540(3) . ?
N8_4 C13_4 1.435(2) . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
C13_4 C14_4 1.412(3) . ?
C13_4 C18_4 1.412(3) . ?
C14_4 C15_4 1.398(3) . ?
C14_4 C19_4 1.515(3) . ?
C15_4 C16_4 1.379(3) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.389(3) . ?
C16_4 H16_4 1.0000 . ?
C17_4 C18_4 1.394(3) . ?
C17_4 H17_4 1.0000 . ?
C18_4 C22_4 1.516(3) . ?
C19_4 C20_4 1.530(3) . ?
C19_4 C21_4 1.536(3) . ?
C19_4 H19_4 1.0000 . ?
C20_4 H20A_4 0.9800 . ?
C20_4 H20B_4 0.9800 . ?
C20_4 H20C_4 0.9800 . ?
C21_4 H21A_4 0.9800 . ?
C21_4 H21B_4 0.9800 . ?
C21_4 H21C_4 0.9800 . ?
C22_4 C23_4 1.532(3) . ?
C22_4 C24_4 1.534(3) . ?
C22_4 H22_4 1.0000 . ?
C23_4 H23A_4 0.9800 . ?
C23_4 H23B_4 0.9800 . ?
C23_4 H23C_4 0.9800 . ?
C24_4 H24A_4 0.9800 . ?
C24_4 H24B_4 0.9800 . ?
C24_4 H24C_4 0.9800 . ?
O1_51 C2_51 1.422(2) . ?
O1_51 C5_51 1.424(2) . ?
C2_51 C3_51 1.485(2) . ?
C2_51 H2A_51 0.9900 . ?
C2_51 H2B_51 0.9900 . ?
C3_51 C4_51 1.512(3) . ?
C3_51 H3A_51 0.9900 . ?
C3_51 H3B_51 0.9900 . ?
C4_51 C5_51 1.495(2) . ?
C4_51 H4A_51 0.9900 . ?
C4_51 H4B_51 0.9900 . ?
C5_51 H5A_51 0.9900 . ?
C5_51 H5B_51 0.9900 . ?
O1_52 C2_52 1.422(2) . ?
O1_52 C5_52 1.425(2) . ?
C2_52 C3_52 1.485(3) . ?
C2_52 H2A_52 0.9900 . ?
C2_52 H2B_52 0.9900 . ?
C3_52 C4_52 1.514(3) . ?
C3_52 H3A_52 0.9900 . ?
C3_52 H3B_52 0.9900 . ?
C4_52 C5_52 1.497(3) . ?
C4_52 H4A_52 0.9900 . ?
C4_52 H4B_52 0.9900 . ?
C5_52 H5A_52 0.9900 . ?
C5_52 H5B_52 0.9900 . ?
O1_53 C2_53 1.422(2) . ?
O1_53 C5_53 1.426(2) . ?
C2_53 C3_53 1.480(3) . ?
C2_53 H2A_53 0.9900 . ?
C2_53 H2B_53 0.9900 . ?
C3_53 C4_53 1.510(3) . ?
C3_53 H3A_53 0.9900 . ?
C3_53 H3B_53 0.9900 . ?
C4_53 C5_53 1.497(3) . ?
C4_53 H4A_53 0.9900 . ?
C4_53 H4B_53 0.9900 . ?
C5_53 H5A_53 0.9900 . ?
C5_53 H5B_53 0.9900 . ?
O1_61 C2_61 1.427(2) . ?
O1_61 C5_61 1.431(2) . ?
C2_61 C3_61 1.484(2) . ?
C2_61 H2A_61 0.9900 . ?
C2_61 H2B_61 0.9900 . ?
C3_61 C4_61 1.512(3) . ?
C3_61 H3A_61 0.9900 . ?
C3_61 H3B_61 0.9900 . ?
C4_61 C5_61 1.501(2) . ?
C4_61 H4A_61 0.9900 . ?
C4_61 H4B_61 0.9900 . ?
C5_61 H5A_61 0.9900 . ?
C5_61 H5B_61 0.9900 . ?
O1_62 C2_62 1.425(2) . ?
O1_62 C5_62 1.428(2) . ?
C2_62 C3_62 1.485(2) . ?
C2_62 H2A_62 0.9900 . ?
C2_62 H2B_62 0.9900 . ?
C3_62 C4_62 1.515(3) . ?
C3_62 H3A_62 0.9900 . ?
C3_62 H3B_62 0.9900 . ?
C4_62 C5_62 1.502(2) . ?
C4_62 H4A_62 0.9900 . ?
C4_62 H4B_62 0.9900 . ?
C5_62 H5A_62 0.9900 . ?
C5_62 H5B_62 0.9900 . ?
O1_71 C2_71 1.423(2) . ?
O1_71 C5_71 1.427(2) . ?
C2_71 C3_71 1.479(2) . ?
C2_71 H2A_71 0.9900 . ?
C2_71 H2B_71 0.9900 . ?
C3_71 C4_71 1.509(3) . ?
C3_71 H3A_71 0.9900 . ?
C3_71 H3B_71 0.9900 . ?
C4_71 C5_71 1.497(3) . ?
C4_71 H4A_71 0.9900 . ?
C4_71 H4B_71 0.9900 . ?
C5_71 H5A_71 0.9900 . ?
C5_71 H5B_71 0.9900 . ?
O1_72 C2_72 1.423(2) . ?
O1_72 C5_72 1.427(2) . ?
C2_72 C3_72 1.480(2) . ?
C2_72 H2A_72 0.9900 . ?
C2_72 H2B_72 0.9900 . ?
C3_72 C4_72 1.510(3) . ?
C3_72 H3A_72 0.9900 . ?
C3_72 H3B_72 0.9900 . ?
C4_72 C5_72 1.498(2) . ?
C4_72 H4A_72 0.9900 . ?
C4_72 H4B_72 0.9900 . ?
C5_72 H5A_72 0.9900 . ?
C5_72 H5B_72 0.9900 . ?
O1_8 C5_8 1.429(2) . ?
O1_8 C2_8 1.431(2) . ?
C2_8 C3_8 1.492(2) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 C4_8 1.513(2) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C4_8 C5_8 1.499(2) . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4B_8 0.9900 . ?
C5_8 H5A_8 0.9900 . ?
C5_8 H5B_8 0.9900 . ?
O1_91 C2_91 1.425(2) . ?
O1_91 C5_91 1.430(2) . ?
C2_91 C3_91 1.481(2) . ?
C2_91 H2A_91 0.9900 . ?
C2_91 H2B_91 0.9900 . ?
C3_91 C4_91 1.511(2) . ?
C3_91 H3A_91 0.9900 . ?
C3_91 H3B_91 0.9900 . ?
C4_91 C5_91 1.499(2) . ?
C4_91 H4A_91 0.9900 . ?
C4_91 H4B_91 0.9900 . ?
C5_91 H5A_91 0.9900 . ?
C5_91 H5B_91 0.9900 . ?
O1_92 C2_92 1.423(2) . ?
O1_92 C5_92 1.424(2) . ?
C2_92 C3_92 1.485(3) . ?
C2_92 H2A_92 0.9900 . ?
C2_92 H2B_92 0.9900 . ?
C3_92 C4_92 1.513(3) . ?
C3_92 H3A_92 0.9900 . ?
C3_92 H3B_92 0.9900 . ?
C4_92 C5_92 1.498(3) . ?
C4_92 H4A_92 0.9900 . ?
C4_92 H4B_92 0.9900 . ?
C5_92 H5A_92 0.9900 . ?
C5_92 H5B_92 0.9900 . ?
O1_10 C2_10 1.424(2) . ?
O1_10 C5_10 1.430(2) . ?
C2_10 C3_10 1.482(2) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C3_10 C4_10 1.511(2) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3B_10 0.9900 . ?
C4_10 C5_10 1.497(2) . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4B_10 0.9900 . ?
C5_10 H5A_10 0.9900 . ?
C5_10 H5B_10 0.9900 . ?

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
S3_3 Ni01 S1_3 79.15(2) . . ?
S3_3 Ni01 S3_4 98.86(2) . . ?
S1_3 Ni01 S3_4 174.98(3) . . ?
S3_3 Ni01 S1_4 177.82(3) . . ?
S1_3 Ni01 S1_4 102.14(2) . . ?
S3_4 Ni01 S1_4 79.71(2) . . ?
S1_2 Ni02 S1_1 100.01(2) . . ?
S1_2 Ni02 S2_1 178.16(2) . . ?
S1_1 Ni02 S2_1 79.46(2) . . ?
S1_2 Ni02 S3_2 79.43(2) . . ?
S1_1 Ni02 S3_2 173.54(3) . . ?
S2_1 Ni02 S3_2 101.30(2) . . ?
S1_2 Ni02 K004 121.549(19) . . ?
S1_1 Ni02 K004 107.219(19) . . ?
S2_1 Ni02 K004 60.258(16) . . ?
S3_2 Ni02 K004 68.131(17) . . ?
O1_91 K004 O1_10 139.50(8) . . ?
O1_91 K004 O1_8 87.63(13) . . ?
O1_10 K004 O1_8 89.69(5) . . ?
O1_10 K004 O1_92 136.79(18) . . ?
O1_8 K004 O1_92 88.3(3) . . ?
O1_91 K004 S2_1 109.99(12) . . ?
O1_10 K004 S2_1 93.39(4) . . ?
O1_8 K004 S2_1 147.27(4) . . ?
O1_92 K004 S2_1 110.7(3) . . ?
O1_91 K004 C5_10 151.50(11) . . ?
O1_10 K004 C5_10 22.92(4) . . ?
O1_8 K004 C5_10 106.82(6) . . ?
O1_92 K004 C5_10 148.83(19) . . ?
S2_1 K004 C5_10 70.72(4) . . ?
O1_91 K004 S3_2 88.05(12) . . ?
O1_10 K004 S3_2 74.58(4) . . ?
O1_8 K004 S3_2 149.72(4) . . ?
O1_92 K004 S3_2 86.1(3) . . ?
S2_1 K004 S3_2 61.123(14) . . ?
C5_10 K004 S3_2 66.96(5) . . ?
O1_91 K004 C2_8 68.18(13) . . ?
O1_10 K004 C2_8 97.64(5) . . ?
O1_8 K004 C2_8 22.25(5) . . ?
O1_92 K004 C2_8 68.3(3) . . ?
S2_1 K004 C2_8 163.89(4) . . ?
C5_10 K004 C2_8 119.01(6) . . ?
S3_2 K004 C2_8 133.37(4) . . ?
O1_10 K004 C5_92 117.15(11) . . ?
O1_8 K004 C5_92 99.14(17) . . ?
O1_92 K004 C5_92 22.15(14) . . ?
S2_1 K004 C5_92 108.22(17) . . ?
C5_10 K004 C5_92 126.69(12) . . ?
S3_2 K004 C5_92 67.27(15) . . ?
C2_8 K004 C5_92 77.02(17) . . ?
O1_91 K004 C17_1 121.27(9) . . ?
O1_10 K004 C17_1 95.89(5) . . ?
O1_8 K004 C17_1 71.69(5) . . ?
O1_92 K004 C17_1 124.03(18) . . ?
S2_1 K004 C17_1 75.58(3) . . ?
C5_10 K004 C17_1 86.95(6) . . ?
S3_2 K004 C17_1 134.50(3) . . ?
C2_8 K004 C17_1 91.58(5) . . ?
C5_92 K004 C17_1 145.99(11) . . ?
O1_91 K004 Ni02 80.90(13) . . ?
O1_10 K004 Ni02 102.54(4) . . ?
O1_8 K004 Ni02 167.32(4) . . ?
O1_92 K004 Ni02 80.5(3) . . ?
S2_1 K004 Ni02 36.753(10) . . ?
C5_10 K004 Ni02 85.86(5) . . ?
S3_2 K004 Ni02 35.926(10) . . ?
C2_8 K004 Ni02 148.58(4) . . ?
C5_92 K004 Ni02 72.42(17) . . ?
C17_1 K004 Ni02 109.80(3) . . ?
O1_62 K00B O1_72 101.99(15) . . ?
O1_71 K00B O1_51 95.0(2) . . ?
O1_71 K00B O1_61 116.2(2) . . ?
O1_51 K00B O1_61 71.62(15) . . ?
O1_62 K00B O1_52 89.5(2) . . ?
O1_72 K00B O1_52 92.0(2) . . ?
O1_53 K00B C2_53 28.73(13) . . ?
O1_71 K00B S3_4 103.80(18) . . ?
O1_62 K00B S3_4 97.48(12) . . ?
O1_72 K00B S3_4 104.44(14) . . ?
O1_53 K00B S3_4 163.6(2) . . ?
O1_51 K00B S3_4 161.00(9) . . ?
O1_61 K00B S3_4 102.09(12) . . ?
O1_52 K00B S3_4 160.3(2) . . ?
C2_53 K00B S3_4 157.8(3) . . ?
O1_71 K00B C17_4 119.31(19) . . ?
O1_62 K00B C17_4 128.71(11) . . ?
O1_72 K00B C17_4 126.36(12) . . ?
O1_53 K00B C17_4 93.3(2) . . ?
O1_51 K00B C17_4 81.01(11) . . ?
O1_61 K00B C17_4 119.29(14) . . ?
O1_52 K00B C17_4 74.3(2) . . ?
C2_53 K00B C17_4 70.9(3) . . ?
S3_4 K00B C17_4 87.05(4) . . ?
O1_71 K00B C16_4 141.1(2) . . ?
O1_62 K00B C16_4 104.36(12) . . ?
O1_72 K00B C16_4 147.51(13) . . ?
O1_53 K00B C16_4 83.2(2) . . ?
O1_51 K00B C16_4 72.43(10) . . ?
O1_61 K00B C16_4 94.99(13) . . ?
O1_52 K00B C16_4 69.7(2) . . ?
C2_53 K00B C16_4 70.0(3) . . ?
S3_4 K00B C16_4 90.69(4) . . ?
C17_4 K00B C16_4 24.35(6) . . ?
O1_62 K00B C5_72 79.59(13) . . ?
O1_72 K00B C5_72 22.43(8) . . ?
O1_52 K00B C5_72 93.1(2) . . ?
S3_4 K00B C5_72 106.27(10) . . ?
C17_4 K00B C5_72 147.68(11) . . ?
C16_4 K00B C5_72 162.08(12) . . ?
C3_1 S1_1 Ni02 88.37(6) . . ?
C3_1 S2_1 Ni02 87.96(6) . . ?
C3_1 S2_1 K004 116.10(6) . . ?
Ni02 S2_1 K004 82.989(18) . . ?
C4_1 C3_1 S1_1 127.77(14) . . ?
C4_1 C3_1 S2_1 128.01(14) . . ?
S1_1 C3_1 S2_1 104.21(10) . . ?
C3_1 C4_1 N8_1 124.50(16) . . ?
C3_1 C4_1 C5_1 125.63(16) . . ?
N8_1 C4_1 C5_1 109.77(15) . . ?
C4_1 C5_1 C9_1 113.14(15) . . ?
C4_1 C5_1 C10_1 110.89(15) . . ?
C9_1 C5_1 C10_1 108.77(15) . . ?
C4_1 C5_1 C6_1 102.22(14) . . ?
C9_1 C5_1 C6_1 109.75(16) . . ?
C10_1 C5_1 C6_1 112.00(15) . . ?
C7_1 C6_1 C5_1 107.32(15) . . ?
C7_1 C6_1 H6A_1 110.3 . . ?
C5_1 C6_1 H6A_1 110.3 . . ?
C7_1 C6_1 H6B_1 110.3 . . ?
C5_1 C6_1 H6B_1 110.3 . . ?
H6A_1 C6_1 H6B_1 108.5 . . ?
N8_1 C7_1 C12_1 111.70(14) . . ?
N8_1 C7_1 C11_1 111.87(15) . . ?
C12_1 C7_1 C11_1 109.40(15) . . ?
N8_1 C7_1 C6_1 101.41(14) . . ?
C12_1 C7_1 C6_1 111.70(16) . . ?
C11_1 C7_1 C6_1 110.60(15) . . ?
C4_1 N8_1 C13_1 121.58(14) . . ?
C4_1 N8_1 C7_1 111.43(14) . . ?
C13_1 N8_1 C7_1 124.35(14) . . ?
C5_1 C9_1 H9A_1 109.5 . . ?
C5_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C5_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C5_1 C10_1 H10A_1 109.5 . . ?
C5_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C5_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C7_1 C11_1 H11A_1 109.5 . . ?
C7_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C7_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C7_1 C12_1 H12A_1 109.5 . . ?
C7_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C7_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C14_1 C13_1 C18_1 120.24(16) . . ?
C14_1 C13_1 N8_1 120.30(15) . . ?
C18_1 C13_1 N8_1 119.40(15) . . ?
C15_1 C14_1 C13_1 118.70(16) . . ?
C15_1 C14_1 C19_1 118.78(16) . . ?
C13_1 C14_1 C19_1 122.50(16) . . ?
C16_1 C15_1 C14_1 121.41(17) . . ?
C16_1 C15_1 H15_1 119.3 . . ?
C14_1 C15_1 H15_1 119.3 . . ?
C15_1 C16_1 C17_1 119.55(17) . . ?
C15_1 C16_1 H16_1 120.2 . . ?
C17_1 C16_1 H16_1 120.2 . . ?
C16_1 C17_1 C18_1 121.32(17) . . ?
C16_1 C17_1 K004 92.17(12) . . ?
C18_1 C17_1 K004 95.16(11) . . ?
C16_1 C17_1 H17_1 119.3 . . ?
C18_1 C17_1 H17_1 119.3 . . ?
K004 C17_1 H17_1 82.5 . . ?
C17_1 C18_1 C13_1 118.69(17) . . ?
C17_1 C18_1 C22_1 118.48(16) . . ?
C13_1 C18_1 C22_1 122.81(16) . . ?
C14_1 C19_1 C20_1 112.34(16) . . ?
C14_1 C19_1 C21_1 110.23(15) . . ?
C20_1 C19_1 C21_1 110.11(16) . . ?
C14_1 C19_1 H19_1 108.0 . . ?
C20_1 C19_1 H19_1 108.0 . . ?
C21_1 C19_1 H19_1 108.0 . . ?
C19_1 C20_1 H20A_1 109.5 . . ?
C19_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
C19_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
C19_1 C21_1 H21A_1 109.5 . . ?
C19_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
C19_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C18_1 C22_1 C23_1 110.66(16) . . ?
C18_1 C22_1 C24_1 112.13(16) . . ?
C23_1 C22_1 C24_1 110.50(16) . . ?
C18_1 C22_1 H22_1 107.8 . . ?
C23_1 C22_1 H22_1 107.8 . . ?
C24_1 C22_1 H22_1 107.8 . . ?
C22_1 C23_1 H23A_1 109.5 . . ?
C22_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C22_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C22_1 C24_1 H24A_1 109.5 . . ?
C22_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C22_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C2_2 S1_2 Ni02 88.37(6) . . ?
C4_2 C2_2 S1_2 127.97(14) . . ?
C4_2 C2_2 S3_2 127.35(14) . . ?
S1_2 C2_2 S3_2 104.66(10) . . ?
C2_2 S3_2 Ni02 87.29(6) . . ?
C2_2 S3_2 K004 124.94(7) . . ?
Ni02 S3_2 K004 75.943(18) . . ?
C2_2 C4_2 N8_2 123.74(16) . . ?
C2_2 C4_2 C5_2 126.14(16) . . ?
N8_2 C4_2 C5_2 110.00(15) . . ?
C4_2 C5_2 C10_2 111.61(16) . . ?
C4_2 C5_2 C9_2 113.32(16) . . ?
C10_2 C5_2 C9_2 108.00(16) . . ?
C4_2 C5_2 C6_2 102.33(15) . . ?
C10_2 C5_2 C6_2 111.87(16) . . ?
C9_2 C5_2 C6_2 109.69(17) . . ?
C7_2 C6_2 C5_2 107.50(15) . . ?
C7_2 C6_2 H6A_2 110.2 . . ?
C5_2 C6_2 H6A_2 110.2 . . ?
C7_2 C6_2 H6B_2 110.2 . . ?
C5_2 C6_2 H6B_2 110.2 . . ?
H6A_2 C6_2 H6B_2 108.5 . . ?
N8_2 C7_2 C11_2 111.27(15) . . ?
N8_2 C7_2 C6_2 101.91(14) . . ?
C11_2 C7_2 C6_2 112.06(17) . . ?
N8_2 C7_2 C12_2 111.59(15) . . ?
C11_2 C7_2 C12_2 109.20(16) . . ?
C6_2 C7_2 C12_2 110.69(16) . . ?
C4_2 N8_2 C13_2 121.88(15) . . ?
C4_2 N8_2 C7_2 111.56(14) . . ?
C13_2 N8_2 C7_2 123.10(14) . . ?
C5_2 C9_2 H9A_2 109.5 . . ?
C5_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C5_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C5_2 C10_2 H10A_2 109.5 . . ?
C5_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C5_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C7_2 C11_2 H11A_2 109.5 . . ?
C7_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C7_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C7_2 C12_2 H12A_2 109.5 . . ?
C7_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C7_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C18_2 C13_2 C14_2 120.72(17) . . ?
C18_2 C13_2 N8_2 120.24(17) . . ?
C14_2 C13_2 N8_2 119.03(16) . . ?
C15_2 C14_2 C13_2 118.77(19) . . ?
C15_2 C14_2 C19_2 118.09(19) . . ?
C13_2 C14_2 C19_2 123.14(18) . . ?
C16_2 C15_2 C14_2 121.1(2) . . ?
C16_2 C15_2 H15_2 119.5 . . ?
C14_2 C15_2 H15_2 119.5 . . ?
C17_2 C16_2 C15_2 119.6(2) . . ?
C17_2 C16_2 H16_2 120.2 . . ?
C15_2 C16_2 H16_2 120.2 . . ?
C16_2 C17_2 C18_2 121.7(2) . . ?
C16_2 C17_2 H17_2 119.1 . . ?
C18_2 C17_2 H17_2 119.1 . . ?
C17_2 C18_2 C13_2 118.07(19) . . ?
C17_2 C18_2 C22_2 118.70(18) . . ?
C13_2 C18_2 C22_2 123.23(17) . . ?
C14_2 C19_2 C21_2 110.8(2) . . ?
C14_2 C19_2 C20_2 111.8(2) . . ?
C21_2 C19_2 C20_2 110.8(2) . . ?
C14_2 C19_2 H19_2 107.8 . . ?
C21_2 C19_2 H19_2 107.8 . . ?
C20_2 C19_2 H19_2 107.8 . . ?
C19_2 C20_2 H20A_2 109.5 . . ?
C19_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C19_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
C19_2 C21_2 H21A_2 109.5 . . ?
C19_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
C19_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
C18_2 C22_2 C24_2 112.13(18) . . ?
C18_2 C22_2 C23_2 110.45(17) . . ?
C24_2 C22_2 C23_2 110.15(17) . . ?
C18_2 C22_2 H22_2 108.0 . . ?
C24_2 C22_2 H22_2 108.0 . . ?
C23_2 C22_2 H22_2 108.0 . . ?
C22_2 C23_2 H23A_2 109.5 . . ?
C22_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
C22_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
C22_2 C24_2 H24A_2 109.5 . . ?
C22_2 C24_2 H24B_2 109.5 . . ?
H24A_2 C24_2 H24B_2 109.5 . . ?
C22_2 C24_2 H24C_2 109.5 . . ?
H24A_2 C24_2 H24C_2 109.5 . . ?
H24B_2 C24_2 H24C_2 109.5 . . ?
C2_3 S1_3 Ni01 88.10(6) . . ?
C4_3 C2_3 S1_3 130.43(15) . . ?
C4_3 C2_3 S3_3 125.36(14) . . ?
S1_3 C2_3 S3_3 104.19(10) . . ?
C2_3 S3_3 Ni01 88.48(6) . . ?
C2_3 C4_3 N8_3 126.58(16) . . ?
C2_3 C4_3 C5_3 124.10(17) . . ?
N8_3 C4_3 C5_3 109.30(16) . . ?
C4_3 C5_3 C6_3 101.57(15) . . ?
C4_3 C5_3 C10_3 110.51(16) . . ?
C6_3 C5_3 C10_3 114.56(17) . . ?
C4_3 C5_3 C9_3 113.72(17) . . ?
C6_3 C5_3 C9_3 107.86(17) . . ?
C10_3 C5_3 C9_3 108.60(17) . . ?
C5_3 C6_3 C7_3 107.63(16) . . ?
C5_3 C6_3 H6A_3 110.2 . . ?
C7_3 C6_3 H6A_3 110.2 . . ?
C5_3 C6_3 H6B_3 110.2 . . ?
C7_3 C6_3 H6B_3 110.2 . . ?
H6A_3 C6_3 H6B_3 108.5 . . ?
N8_3 C7_3 C12_3 112.54(18) . . ?
N8_3 C7_3 C11_3 112.49(16) . . ?
C12_3 C7_3 C11_3 109.7(2) . . ?
N8_3 C7_3 C6_3 100.19(15) . . ?
C12_3 C7_3 C6_3 111.75(18) . . ?
C11_3 C7_3 C6_3 109.85(19) . . ?
C4_3 N8_3 C13_3 123.23(15) . . ?
C4_3 N8_3 C7_3 113.35(15) . . ?
C13_3 N8_3 C7_3 122.31(15) . . ?
C5_3 C9_3 H9A_3 109.5 . . ?
C5_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C5_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C5_3 C10_3 H10A_3 109.5 . . ?
C5_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C5_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C7_3 C11_3 H11A_3 109.5 . . ?
C7_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C7_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C7_3 C12_3 H12A_3 109.5 . . ?
C7_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C7_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C18_3 C13_3 C14_3 121.17(16) . . ?
C18_3 C13_3 N8_3 120.23(16) . . ?
C14_3 C13_3 N8_3 118.59(16) . . ?
C15_3 C14_3 C13_3 118.24(17) . . ?
C15_3 C14_3 C22_3 118.58(17) . . ?
C13_3 C14_3 C22_3 123.14(16) . . ?
C16_3 C15_3 C14_3 121.18(18) . . ?
C16_3 C15_3 H15_3 119.4 . . ?
C14_3 C15_3 H15_3 119.4 . . ?
C17_3 C16_3 C15_3 119.96(18) . . ?
C17_3 C16_3 H16_3 120.0 . . ?
C15_3 C16_3 H16_3 120.0 . . ?
C16_3 C17_3 C18_3 121.11(18) . . ?
C16_3 C17_3 H17_3 119.4 . . ?
C18_3 C17_3 H17_3 119.4 . . ?
C17_3 C18_3 C13_3 118.32(17) . . ?
C17_3 C18_3 C19_3 118.67(17) . . ?
C13_3 C18_3 C19_3 122.94(16) . . ?
C18_3 C19_3 C21_3 110.85(16) . . ?
C18_3 C19_3 C20_3 110.89(16) . . ?
C21_3 C19_3 C20_3 110.32(17) . . ?
C18_3 C19_3 H19_3 108.2 . . ?
C21_3 C19_3 H19_3 108.2 . . ?
C20_3 C19_3 H19_3 108.2 . . ?
C19_3 C20_3 H20A_3 109.5 . . ?
C19_3 C20_3 H20B_3 109.5 . . ?
H20A_3 C20_3 H20B_3 109.5 . . ?
C19_3 C20_3 H20C_3 109.5 . . ?
H20A_3 C20_3 H20C_3 109.5 . . ?
H20B_3 C20_3 H20C_3 109.5 . . ?
C19_3 C21_3 H21A_3 109.5 . . ?
C19_3 C21_3 H21B_3 109.5 . . ?
H21A_3 C21_3 H21B_3 109.5 . . ?
C19_3 C21_3 H21C_3 109.5 . . ?
H21A_3 C21_3 H21C_3 109.5 . . ?
H21B_3 C21_3 H21C_3 109.5 . . ?
C14_3 C22_3 C24_3 111.79(16) . . ?
C14_3 C22_3 C23_3 110.54(16) . . ?
C24_3 C22_3 C23_3 110.33(17) . . ?
C14_3 C22_3 H22_3 108.0 . . ?
C24_3 C22_3 H22_3 108.0 . . ?
C23_3 C22_3 H22_3 108.0 . . ?
C22_3 C23_3 H23A_3 109.5 . . ?
C22_3 C23_3 H23B_3 109.5 . . ?
H23A_3 C23_3 H23B_3 109.5 . . ?
C22_3 C23_3 H23C_3 109.5 . . ?
H23A_3 C23_3 H23C_3 109.5 . . ?
H23B_3 C23_3 H23C_3 109.5 . . ?
C22_3 C24_3 H24A_3 109.5 . . ?
C22_3 C24_3 H24B_3 109.5 . . ?
H24A_3 C24_3 H24B_3 109.5 . . ?
C22_3 C24_3 H24C_3 109.5 . . ?
H24A_3 C24_3 H24C_3 109.5 . . ?
H24B_3 C24_3 H24C_3 109.5 . . ?
C2_4 S1_4 Ni01 87.77(7) . . ?
C4_4 C2_4 S1_4 128.60(15) . . ?
C4_4 C2_4 S3_4 126.67(15) . . ?
S1_4 C2_4 S3_4 104.57(10) . . ?
C2_4 S3_4 Ni01 87.77(6) . . ?
C2_4 S3_4 K00B 119.62(7) . . ?
Ni01 S3_4 K00B 101.53(2) . . ?
C2_4 C4_4 N8_4 124.02(17) . . ?
C2_4 C4_4 C5_4 125.57(17) . . ?
N8_4 C4_4 C5_4 110.19(15) . . ?
C9_4 C5_4 C4_4 111.56(16) . . ?
C9_4 C5_4 C10_4 108.06(17) . . ?
C4_4 C5_4 C10_4 113.21(16) . . ?
C9_4 C5_4 C6_4 111.64(16) . . ?
C4_4 C5_4 C6_4 101.96(15) . . ?
C10_4 C5_4 C6_4 110.38(16) . . ?
C7_4 C6_4 C5_4 107.75(15) . . ?
C7_4 C6_4 H6A_4 110.2 . . ?
C5_4 C6_4 H6A_4 110.2 . . ?
C7_4 C6_4 H6B_4 110.2 . . ?
C5_4 C6_4 H6B_4 110.2 . . ?
H6A_4 C6_4 H6B_4 108.5 . . ?
N8_4 C7_4 C12_4 111.87(15) . . ?
N8_4 C7_4 C6_4 102.12(14) . . ?
C12_4 C7_4 C6_4 111.15(16) . . ?
N8_4 C7_4 C11_4 111.52(15) . . ?
C12_4 C7_4 C11_4 109.58(16) . . ?
C6_4 C7_4 C11_4 110.42(15) . . ?
C4_4 N8_4 C13_4 122.03(15) . . ?
C4_4 N8_4 C7_4 111.07(14) . . ?
C13_4 N8_4 C7_4 122.25(15) . . ?
C5_4 C9_4 H9A_4 109.5 . . ?
C5_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C5_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C5_4 C10_4 H10A_4 109.5 . . ?
C5_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C5_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C7_4 C11_4 H11A_4 109.5 . . ?
C7_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
C7_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
C7_4 C12_4 H12A_4 109.5 . . ?
C7_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C7_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
C14_4 C13_4 C18_4 119.95(17) . . ?
C14_4 C13_4 N8_4 119.86(16) . . ?
C18_4 C13_4 N8_4 120.18(17) . . ?
C15_4 C14_4 C13_4 118.92(18) . . ?
C15_4 C14_4 C19_4 118.55(18) . . ?
C13_4 C14_4 C19_4 122.53(17) . . ?
C16_4 C15_4 C14_4 121.4(2) . . ?
C16_4 C15_4 H15_4 119.3 . . ?
C14_4 C15_4 H15_4 119.3 . . ?
C15_4 C16_4 C17_4 119.53(19) . . ?
C15_4 C16_4 K00B 94.98(14) . . ?
C17_4 C16_4 K00B 75.95(14) . . ?
C15_4 C16_4 H16_4 118.3 . . ?
C17_4 C16_4 H16_4 118.3 . . ?
K00B C16_4 H16_4 118.3 . . ?
C16_4 C17_4 C18_4 121.3(2) . . ?
C16_4 C17_4 K00B 79.69(14) . . ?
C18_4 C17_4 K00B 94.20(13) . . ?
C16_4 C17_4 H17_4 117.2 . . ?
C18_4 C17_4 H17_4 117.2 . . ?
K00B C17_4 H17_4 117.2 . . ?
C17_4 C18_4 C13_4 118.95(19) . . ?
C17_4 C18_4 C22_4 118.36(18) . . ?
C13_4 C18_4 C22_4 122.69(18) . . ?
C14_4 C19_4 C20_4 112.60(18) . . ?
C14_4 C19_4 C21_4 110.82(16) . . ?
C20_4 C19_4 C21_4 109.41(17) . . ?
C14_4 C19_4 H19_4 108.0 . . ?
C20_4 C19_4 H19_4 108.0 . . ?
C21_4 C19_4 H19_4 108.0 . . ?
C19_4 C20_4 H20A_4 109.5 . . ?
C19_4 C20_4 H20B_4 109.5 . . ?
H20A_4 C20_4 H20B_4 109.5 . . ?
C19_4 C20_4 H20C_4 109.5 . . ?
H20A_4 C20_4 H20C_4 109.5 . . ?
H20B_4 C20_4 H20C_4 109.5 . . ?
C19_4 C21_4 H21A_4 109.5 . . ?
C19_4 C21_4 H21B_4 109.5 . . ?
H21A_4 C21_4 H21B_4 109.5 . . ?
C19_4 C21_4 H21C_4 109.5 . . ?
H21A_4 C21_4 H21C_4 109.5 . . ?
H21B_4 C21_4 H21C_4 109.5 . . ?
C18_4 C22_4 C23_4 110.61(19) . . ?
C18_4 C22_4 C24_4 112.6(2) . . ?
C23_4 C22_4 C24_4 110.63(19) . . ?
C18_4 C22_4 H22_4 107.6 . . ?
C23_4 C22_4 H22_4 107.6 . . ?
C24_4 C22_4 H22_4 107.6 . . ?
C22_4 C23_4 H23A_4 109.5 . . ?
C22_4 C23_4 H23B_4 109.5 . . ?
H23A_4 C23_4 H23B_4 109.5 . . ?
C22_4 C23_4 H23C_4 109.5 . . ?
H23A_4 C23_4 H23C_4 109.5 . . ?
H23B_4 C23_4 H23C_4 109.5 . . ?
C22_4 C24_4 H24A_4 109.5 . . ?
C22_4 C24_4 H24B_4 109.5 . . ?
H24A_4 C24_4 H24B_4 109.5 . . ?
C22_4 C24_4 H24C_4 109.5 . . ?
H24A_4 C24_4 H24C_4 109.5 . . ?
H24B_4 C24_4 H24C_4 109.5 . . ?
C2_51 O1_51 C5_51 109.15(17) . . ?
C2_51 O1_51 K00B 125.4(2) . . ?
C5_51 O1_51 K00B 121.5(2) . . ?
O1_51 C2_51 C3_51 107.77(19) . . ?
O1_51 C2_51 H2A_51 110.2 . . ?
C3_51 C2_51 H2A_51 110.2 . . ?
O1_51 C2_51 H2B_51 110.2 . . ?
C3_51 C2_51 H2B_51 110.2 . . ?
H2A_51 C2_51 H2B_51 108.5 . . ?
C2_51 C3_51 C4_51 103.4(2) . . ?
C2_51 C3_51 H3A_51 111.1 . . ?
C4_51 C3_51 H3A_51 111.1 . . ?
C2_51 C3_51 H3B_51 111.1 . . ?
C4_51 C3_51 H3B_51 111.1 . . ?
H3A_51 C3_51 H3B_51 109.1 . . ?
C5_51 C4_51 C3_51 103.0(2) . . ?
C5_51 C4_51 H4A_51 111.2 . . ?
C3_51 C4_51 H4A_51 111.2 . . ?
C5_51 C4_51 H4B_51 111.2 . . ?
C3_51 C4_51 H4B_51 111.2 . . ?
H4A_51 C4_51 H4B_51 109.1 . . ?
O1_51 C5_51 C4_51 107.30(19) . . ?
O1_51 C5_51 H5A_51 110.3 . . ?
C4_51 C5_51 H5A_51 110.3 . . ?
O1_51 C5_51 H5B_51 110.3 . . ?
C4_51 C5_51 H5B_51 110.3 . . ?
H5A_51 C5_51 H5B_51 108.5 . . ?
C2_52 O1_52 C5_52 109.24(18) . . ?
C2_52 O1_52 K00B 136.2(6) . . ?
C5_52 O1_52 K00B 106.9(6) . . ?
O1_52 C2_52 C3_52 107.6(2) . . ?
O1_52 C2_52 H2A_52 110.2 . . ?
C3_52 C2_52 H2A_52 110.2 . . ?
O1_52 C2_52 H2B_52 110.2 . . ?
C3_52 C2_52 H2B_52 110.2 . . ?
H2A_52 C2_52 H2B_52 108.5 . . ?
C2_52 C3_52 C4_52 103.2(2) . . ?
C2_52 C3_52 H3A_52 111.1 . . ?
C4_52 C3_52 H3A_52 111.1 . . ?
C2_52 C3_52 H3B_52 111.1 . . ?
C4_52 C3_52 H3B_52 111.1 . . ?
H3A_52 C3_52 H3B_52 109.1 . . ?
C5_52 C4_52 C3_52 102.8(2) . . ?
C5_52 C4_52 H4A_52 111.2 . . ?
C3_52 C4_52 H4A_52 111.2 . . ?
C5_52 C4_52 H4B_52 111.2 . . ?
C3_52 C4_52 H4B_52 111.2 . . ?
H4A_52 C4_52 H4B_52 109.1 . . ?
O1_52 C5_52 C4_52 107.1(2) . . ?
O1_52 C5_52 K00B 50.0(4) . . ?
C4_52 C5_52 K00B 141.3(6) . . ?
O1_52 C5_52 H5A_52 110.3 . . ?
C4_52 C5_52 H5A_52 110.3 . . ?
K00B C5_52 H5A_52 107.4 . . ?
O1_52 C5_52 H5B_52 110.3 . . ?
C4_52 C5_52 H5B_52 110.3 . . ?
K00B C5_52 H5B_52 64.2 . . ?
H5A_52 C5_52 H5B_52 108.6 . . ?
C2_53 O1_53 C5_53 108.1(2) . . ?
C2_53 O1_53 K00B 88.0(7) . . ?
C5_53 O1_53 K00B 124.9(7) . . ?
O1_53 C2_53 C3_53 108.7(2) . . ?
O1_53 C2_53 K00B 63.2(6) . . ?
C3_53 C2_53 K00B 144.5(9) . . ?
O1_53 C2_53 H2A_53 110.0 . . ?
C3_53 C2_53 H2A_53 110.0 . . ?
K00B C2_53 H2A_53 51.3 . . ?
O1_53 C2_53 H2B_53 110.0 . . ?
C3_53 C2_53 H2B_53 110.0 . . ?
K00B C2_53 H2B_53 105.0 . . ?
H2A_53 C2_53 H2B_53 108.3 . . ?
C2_53 C3_53 C4_53 105.3(2) . . ?
C2_53 C3_53 H3A_53 110.7 . . ?
C4_53 C3_53 H3A_53 110.7 . . ?
C2_53 C3_53 H3B_53 110.7 . . ?
C4_53 C3_53 H3B_53 110.7 . . ?
H3A_53 C3_53 H3B_53 108.8 . . ?
C5_53 C4_53 C3_53 104.0(2) . . ?
C5_53 C4_53 H4A_53 111.0 . . ?
C3_53 C4_53 H4A_53 111.0 . . ?
C5_53 C4_53 H4B_53 111.0 . . ?
C3_53 C4_53 H4B_53 111.0 . . ?
H4A_53 C4_53 H4B_53 109.0 . . ?
O1_53 C5_53 C4_53 106.1(2) . . ?
O1_53 C5_53 H5A_53 110.5 . . ?
C4_53 C5_53 H5A_53 110.5 . . ?
O1_53 C5_53 H5B_53 110.5 . . ?
C4_53 C5_53 H5B_53 110.5 . . ?
H5A_53 C5_53 H5B_53 108.7 . . ?
C2_61 O1_61 C5_61 106.7(2) . . ?
C2_61 O1_61 K00B 123.9(4) . . ?
C5_61 O1_61 K00B 125.7(4) . . ?
O1_61 C2_61 C3_61 108.23(19) . . ?
O1_61 C2_61 H2A_61 110.1 . . ?
C3_61 C2_61 H2A_61 110.1 . . ?
O1_61 C2_61 H2B_61 110.1 . . ?
C3_61 C2_61 H2B_61 110.1 . . ?
H2A_61 C2_61 H2B_61 108.4 . . ?
C2_61 C3_61 C4_61 104.90(18) . . ?
C2_61 C3_61 H3A_61 110.8 . . ?
C4_61 C3_61 H3A_61 110.8 . . ?
C2_61 C3_61 H3B_61 110.8 . . ?
C4_61 C3_61 H3B_61 110.8 . . ?
H3A_61 C3_61 H3B_61 108.8 . . ?
C5_61 C4_61 C3_61 102.9(2) . . ?
C5_61 C4_61 H4A_61 111.2 . . ?
C3_61 C4_61 H4A_61 111.2 . . ?
C5_61 C4_61 H4B_61 111.2 . . ?
C3_61 C4_61 H4B_61 111.2 . . ?
H4A_61 C4_61 H4B_61 109.1 . . ?
O1_61 C5_61 C4_61 104.6(2) . . ?
O1_61 C5_61 H5A_61 110.8 . . ?
C4_61 C5_61 H5A_61 110.8 . . ?
O1_61 C5_61 H5B_61 110.8 . . ?
C4_61 C5_61 H5B_61 110.8 . . ?
H5A_61 C5_61 H5B_61 108.9 . . ?
C2_62 O1_62 C5_62 108.11(18) . . ?
C2_62 O1_62 K00B 126.9(3) . . ?
C5_62 O1_62 K00B 123.8(3) . . ?
O1_62 C2_62 C3_62 108.39(18) . . ?
O1_62 C2_62 H2A_62 110.0 . . ?
C3_62 C2_62 H2A_62 110.0 . . ?
O1_62 C2_62 H2B_62 110.0 . . ?
C3_62 C2_62 H2B_62 110.0 . . ?
H2A_62 C2_62 H2B_62 108.4 . . ?
C2_62 C3_62 C4_62 103.7(2) . . ?
C2_62 C3_62 H3A_62 111.0 . . ?
C4_62 C3_62 H3A_62 111.0 . . ?
C2_62 C3_62 H3B_62 111.0 . . ?
C4_62 C3_62 H3B_62 111.0 . . ?
H3A_62 C3_62 H3B_62 109.0 . . ?
C5_62 C4_62 C3_62 102.0(2) . . ?
C5_62 C4_62 H4A_62 111.4 . . ?
C3_62 C4_62 H4A_62 111.4 . . ?
C5_62 C4_62 H4B_62 111.4 . . ?
C3_62 C4_62 H4B_62 111.4 . . ?
H4A_62 C4_62 H4B_62 109.2 . . ?
O1_62 C5_62 C4_62 105.2(2) . . ?
O1_62 C5_62 H5A_62 110.7 . . ?
C4_62 C5_62 H5A_62 110.7 . . ?
O1_62 C5_62 H5B_62 110.7 . . ?
C4_62 C5_62 H5B_62 110.7 . . ?
H5A_62 C5_62 H5B_62 108.8 . . ?
C2_71 O1_71 C5_71 107.9(2) . . ?
C2_71 O1_71 K00B 122.5(5) . . ?
C5_71 O1_71 K00B 119.8(5) . . ?
O1_71 C2_71 C3_71 108.65(19) . . ?
O1_71 C2_71 H2A_71 110.0 . . ?
C3_71 C2_71 H2A_71 110.0 . . ?
O1_71 C2_71 H2B_71 110.0 . . ?
C3_71 C2_71 H2B_71 110.0 . . ?
H2A_71 C2_71 H2B_71 108.3 . . ?
C2_71 C3_71 C4_71 105.45(18) . . ?
C2_71 C3_71 H3A_71 110.7 . . ?
C4_71 C3_71 H3A_71 110.7 . . ?
C2_71 C3_71 H3B_71 110.7 . . ?
C4_71 C3_71 H3B_71 110.7 . . ?
H3A_71 C3_71 H3B_71 108.8 . . ?
C5_71 C4_71 C3_71 103.9(2) . . ?
C5_71 C4_71 H4A_71 111.0 . . ?
C3_71 C4_71 H4A_71 111.0 . . ?
C5_71 C4_71 H4B_71 111.0 . . ?
C3_71 C4_71 H4B_71 111.0 . . ?
H4A_71 C4_71 H4B_71 109.0 . . ?
O1_71 C5_71 C4_71 106.2(2) . . ?
O1_71 C5_71 K00B 39.6(3) . . ?
C4_71 C5_71 K00B 120.6(5) . . ?
O1_71 C5_71 H5A_71 110.5 . . ?
C4_71 C5_71 H5A_71 110.5 . . ?
K00B C5_71 H5A_71 70.9 . . ?
O1_71 C5_71 H5B_71 110.5 . . ?
C4_71 C5_71 H5B_71 110.5 . . ?
K00B C5_71 H5B_71 125.5 . . ?
H5A_71 C5_71 H5B_71 108.7 . . ?
C2_72 O1_72 C5_72 108.15(19) . . ?
C2_72 O1_72 K00B 134.7(3) . . ?
C5_72 O1_72 K00B 112.8(3) . . ?
O1_72 C2_72 C3_72 108.61(18) . . ?
O1_72 C2_72 H2A_72 110.0 . . ?
C3_72 C2_72 H2A_72 110.0 . . ?
O1_72 C2_72 H2B_72 110.0 . . ?
C3_72 C2_72 H2B_72 110.0 . . ?
H2A_72 C2_72 H2B_72 108.3 . . ?
C2_72 C3_72 C4_72 105.25(18) . . ?
C2_72 C3_72 H3A_72 110.7 . . ?
C4_72 C3_72 H3A_72 110.7 . . ?
C2_72 C3_72 H3B_72 110.7 . . ?
C4_72 C3_72 H3B_72 110.7 . . ?
H3A_72 C3_72 H3B_72 108.8 . . ?
C5_72 C4_72 C3_72 103.4(2) . . ?
C5_72 C4_72 H4A_72 111.1 . . ?
C3_72 C4_72 H4A_72 111.1 . . ?
C5_72 C4_72 H4B_72 111.1 . . ?
C3_72 C4_72 H4B_72 111.1 . . ?
H4A_72 C4_72 H4B_72 109.0 . . ?
O1_72 C5_72 C4_72 106.11(19) . . ?
O1_72 C5_72 K00B 44.8(2) . . ?
C4_72 C5_72 K00B 131.5(3) . . ?
O1_72 C5_72 H5A_72 110.5 . . ?
C4_72 C5_72 H5A_72 110.5 . . ?
K00B C5_72 H5A_72 66.9 . . ?
O1_72 C5_72 H5B_72 110.5 . . ?
C4_72 C5_72 H5B_72 110.5 . . ?
K00B C5_72 H5B_72 115.9 . . ?
H5A_72 C5_72 H5B_72 108.7 . . ?
C5_8 O1_8 C2_8 106.19(14) . . ?
C5_8 O1_8 K004 116.17(14) . . ?
C2_8 O1_8 K004 112.18(15) . . ?
O1_8 C2_8 C3_8 104.49(15) . . ?
O1_8 C2_8 K004 45.57(11) . . ?
C3_8 C2_8 K004 100.13(15) . . ?
O1_8 C2_8 H2A_8 110.9 . . ?
C3_8 C2_8 H2A_8 110.9 . . ?
K004 C2_8 H2A_8 146.1 . . ?
O1_8 C2_8 H2B_8 110.9 . . ?
C3_8 C2_8 H2B_8 110.9 . . ?
K004 C2_8 H2B_8 70.6 . . ?
H2A_8 C2_8 H2B_8 108.9 . . ?
C2_8 C3_8 C4_8 102.70(16) . . ?
C2_8 C3_8 H3A_8 111.2 . . ?
C4_8 C3_8 H3A_8 111.2 . . ?
C2_8 C3_8 H3B_8 111.2 . . ?
C4_8 C3_8 H3B_8 111.2 . . ?
H3A_8 C3_8 H3B_8 109.1 . . ?
C5_8 C4_8 C3_8 104.76(15) . . ?
C5_8 C4_8 H4A_8 110.8 . . ?
C3_8 C4_8 H4A_8 110.8 . . ?
C5_8 C4_8 H4B_8 110.8 . . ?
C3_8 C4_8 H4B_8 110.8 . . ?
H4A_8 C4_8 H4B_8 108.9 . . ?
O1_8 C5_8 C4_8 107.27(15) . . ?
O1_8 C5_8 H5A_8 110.3 . . ?
C4_8 C5_8 H5A_8 110.3 . . ?
O1_8 C5_8 H5B_8 110.3 . . ?
C4_8 C5_8 H5B_8 110.3 . . ?
H5A_8 C5_8 H5B_8 108.5 . . ?
C2_91 O1_91 C5_91 107.13(17) . . ?
C2_91 O1_91 K004 128.0(3) . . ?
C5_91 O1_91 K004 120.3(2) . . ?
O1_91 C2_91 C3_91 108.22(17) . . ?
O1_91 C2_91 H2A_91 110.1 . . ?
C3_91 C2_91 H2A_91 110.1 . . ?
O1_91 C2_91 H2B_91 110.1 . . ?
C3_91 C2_91 H2B_91 110.1 . . ?
H2A_91 C2_91 H2B_91 108.4 . . ?
C2_91 C3_91 C4_91 105.15(17) . . ?
C2_91 C3_91 H3A_91 110.7 . . ?
C4_91 C3_91 H3A_91 110.7 . . ?
C2_91 C3_91 H3B_91 110.7 . . ?
C4_91 C3_91 H3B_91 110.7 . . ?
H3A_91 C3_91 H3B_91 108.8 . . ?
C5_91 C4_91 C3_91 103.37(18) . . ?
C5_91 C4_91 H4A_91 111.1 . . ?
C3_91 C4_91 H4A_91 111.1 . . ?
C5_91 C4_91 H4B_91 111.1 . . ?
C3_91 C4_91 H4B_91 111.1 . . ?
H4A_91 C4_91 H4B_91 109.1 . . ?
O1_91 C5_91 C4_91 105.0(2) . . ?
O1_91 C5_91 H5A_91 110.7 . . ?
C4_91 C5_91 H5A_91 110.7 . . ?
O1_91 C5_91 H5B_91 110.7 . . ?
C4_91 C5_91 H5B_91 110.7 . . ?
H5A_91 C5_91 H5B_91 108.8 . . ?
C2_92 O1_92 C5_92 109.23(18) . . ?
C2_92 O1_92 K004 131.3(6) . . ?
C5_92 O1_92 K004 111.9(6) . . ?
O1_92 C2_92 C3_92 107.7(2) . . ?
O1_92 C2_92 H2A_92 110.2 . . ?
C3_92 C2_92 H2A_92 110.2 . . ?
O1_92 C2_92 H2B_92 110.2 . . ?
C3_92 C2_92 H2B_92 110.2 . . ?
H2A_92 C2_92 H2B_92 108.5 . . ?
C2_92 C3_92 C4_92 103.2(2) . . ?
C2_92 C3_92 H3A_92 111.1 . . ?
C4_92 C3_92 H3A_92 111.1 . . ?
C2_92 C3_92 H3B_92 111.1 . . ?
C4_92 C3_92 H3B_92 111.1 . . ?
H3A_92 C3_92 H3B_92 109.1 . . ?
C5_92 C4_92 C3_92 103.0(2) . . ?
C5_92 C4_92 H4A_92 111.2 . . ?
C3_92 C4_92 H4A_92 111.2 . . ?
C5_92 C4_92 H4B_92 111.2 . . ?
C3_92 C4_92 H4B_92 111.2 . . ?
H4A_92 C4_92 H4B_92 109.1 . . ?
O1_92 C5_92 C4_92 107.3(2) . . ?
O1_92 C5_92 K004 46.0(4) . . ?
C4_92 C5_92 K004 149.6(4) . . ?
O1_92 C5_92 H5A_92 110.3 . . ?
C4_92 C5_92 H5A_92 110.3 . . ?
K004 C5_92 H5A_92 75.3 . . ?
O1_92 C5_92 H5B_92 110.3 . . ?
C4_92 C5_92 H5B_92 110.3 . . ?
K004 C5_92 H5B_92 95.0 . . ?
H5A_92 C5_92 H5B_92 108.5 . . ?
C2_10 O1_10 C5_10 106.58(15) . . ?
C2_10 O1_10 K004 137.82(14) . . ?
C5_10 O1_10 K004 110.27(12) . . ?
O1_10 C2_10 C3_10 108.18(16) . . ?
O1_10 C2_10 H2A_10 110.1 . . ?
C3_10 C2_10 H2A_10 110.1 . . ?
O1_10 C2_10 H2B_10 110.1 . . ?
C3_10 C2_10 H2B_10 110.1 . . ?
H2A_10 C2_10 H2B_10 108.4 . . ?
C2_10 C3_10 C4_10 105.16(16) . . ?
C2_10 C3_10 H3A_10 110.7 . . ?
C4_10 C3_10 H3A_10 110.7 . . ?
C2_10 C3_10 H3B_10 110.7 . . ?
C4_10 C3_10 H3B_10 110.7 . . ?
H3A_10 C3_10 H3B_10 108.8 . . ?
C5_10 C4_10 C3_10 103.73(16) . . ?
C5_10 C4_10 H4A_10 111.0 . . ?
C3_10 C4_10 H4A_10 111.0 . . ?
C5_10 C4_10 H4B_10 111.0 . . ?
C3_10 C4_10 H4B_10 111.0 . . ?
H4A_10 C4_10 H4B_10 109.0 . . ?
O1_10 C5_10 C4_10 105.23(16) . . ?
O1_10 C5_10 K004 46.81(9) . . ?
C4_10 C5_10 K004 149.89(17) . . ?
O1_10 C5_10 H5A_10 110.7 . . ?
C4_10 C5_10 H5A_10 110.7 . . ?
K004 C5_10 H5A_10 92.7 . . ?
O1_10 C5_10 H5B_10 110.7 . . ?
C4_10 C5_10 H5B_10 110.7 . . ?
K004 C5_10 H5B_10 77.2 . . ?
H5A_10 C5_10 H5B_10 108.8 . . ?

_refine_diff_density_max         1.014
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.058

