# Supplementary Information (SI) for Dalton Transactions.
# 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
_database_code_depnum_ccdc_archive 'CCDC 2409880'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-01-22 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2411694'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-01-22 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         'C19 H32 N4 Ni S2'
_chemical_formula_sum            'C19 H32 N4 Ni S2'
_chemical_formula_weight         439.31

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      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                   9.02630(10)
_cell_length_b                   13.7112(2)
_cell_length_c                   18.5262(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2292.83(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30456
_cell_measurement_theta_min      3.1710
_cell_measurement_theta_max      76.8520

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.987
_shelx_estimated_absorpt_T_min   0.439
_shelx_estimated_absorpt_T_max   0.680
_exptl_absorpt_correction_T_min  0.304
_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            29842
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.011
_diffrn_reflns_theta_max         77.659
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4769
_reflns_number_gt                4629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_max     0.957
_reflns_Friedel_fraction_full    0.989

_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          
'DELU restraint was used on Ni-bound CS2 in order to fix Hirshfeldtest Errors'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+1.8091P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1890 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4769
_refine_ls_number_parameters     243
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.067
_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
C1_1 C 0.5316(4) 0.3641(2) 0.32488(18) 0.0233(7) Uani 1 1 d . . . . .
N2_1 N 0.5951(3) 0.2734(2) 0.31997(16) 0.0244(6) Uani 1 1 d . . . . .
C3_1 C 0.4945(4) 0.2059(3) 0.29450(19) 0.0268(7) Uani 1 1 d . . . . .
H3_1 H 0.512766 0.138736 0.285732 0.032 Uiso 1 1 calc R U . . .
C4_1 C 0.3656(4) 0.2532(2) 0.28442(19) 0.0278(7) Uani 1 1 d . . . . .
H4_1 H 0.275299 0.225833 0.267605 0.033 Uiso 1 1 calc R U . . .
N5_1 N 0.3901(3) 0.3495(2) 0.30329(16) 0.0242(6) Uani 1 1 d . . . . .
C6_1 C 0.7525(4) 0.2527(3) 0.3335(2) 0.0291(8) Uani 1 1 d . . . . .
H00K_1 H 0.799268 0.313675 0.352417 0.035 Uiso 1 1 calc R U . . .
C7_1 C 0.7678(5) 0.1743(3) 0.3914(2) 0.0364(9) Uani 1 1 d . . . . .
H00O_1 H 0.723171 0.113431 0.374056 0.055 Uiso 1 1 calc R U . . .
H00P_1 H 0.717098 0.195501 0.435406 0.055 Uiso 1 1 calc R U . . .
H00Q_1 H 0.872957 0.163398 0.401777 0.055 Uiso 1 1 calc R U . . .
C8_1 C 0.8300(5) 0.2260(3) 0.2636(2) 0.0380(9) Uani 1 1 d . . . . .
H00H_1 H 0.782386 0.168519 0.242377 0.057 Uiso 1 1 calc R U . . .
H00I_1 H 0.934426 0.211511 0.273396 0.057 Uiso 1 1 calc R U . . .
H00J_1 H 0.823391 0.280778 0.229724 0.057 Uiso 1 1 calc R U . . .
C9_1 C 0.2772(4) 0.4262(3) 0.2989(2) 0.0288(8) Uani 1 1 d . . . . .
H9_1 H 0.325692 0.489879 0.310487 0.035 Uiso 1 1 calc R U . . .
C10_1 C 0.1548(5) 0.4087(3) 0.3541(3) 0.0426(10) Uani 1 1 d . . . . .
H010_1 H 0.083900 0.462812 0.352454 0.064 Uiso 1 1 calc R U . . .
H011_1 H 0.198278 0.404661 0.402495 0.064 Uiso 1 1 calc R U . . .
H012_1 H 0.103703 0.347546 0.342898 0.064 Uiso 1 1 calc R U . . .
C11_1 C 0.2158(6) 0.4326(3) 0.2226(3) 0.0430(10) Uani 1 1 d . . . . .
H00R_1 H 0.297213 0.443553 0.188527 0.065 Uiso 1 1 calc R U . . .
H00S_1 H 0.145392 0.486899 0.219530 0.065 Uiso 1 1 calc R U . . .
H00T_1 H 0.165123 0.371557 0.210456 0.065 Uiso 1 1 calc R U . . .
C1_2 C 0.5860(4) 0.5257(2) 0.44140(18) 0.0227(6) Uani 1 1 d . . . . .
N2_2 N 0.4948(3) 0.5993(2) 0.46195(15) 0.0245(6) Uani 1 1 d . . . . .
C3_2 C 0.4974(5) 0.6116(3) 0.5365(2) 0.0333(8) Uani 1 1 d . . . . .
H00V_2 H 0.442730 0.658229 0.563528 0.040 Uiso 1 1 calc R U . . .
C4_2 C 0.5920(5) 0.5450(3) 0.5628(2) 0.0355(9) Uani 1 1 d . . . . .
H00U_2 H 0.617323 0.535317 0.612087 0.043 Uiso 1 1 calc R U . . .
N5_2 N 0.6454(4) 0.4931(2) 0.50432(15) 0.0287(6) Uani 1 1 d . . . . .
C6_2 C 0.4082(4) 0.6607(3) 0.41274(19) 0.0273(7) Uani 1 1 d . . . . .
H6_2 H 0.414745 0.631691 0.363315 0.033 Uiso 1 1 calc R U . . .
C7_2 C 0.2466(5) 0.6617(4) 0.4350(3) 0.0426(10) Uani 1 1 d . . . . .
H00X_2 H 0.188722 0.698181 0.399319 0.064 Uiso 1 1 calc R U . . .
H00Y_2 H 0.236919 0.693059 0.482362 0.064 Uiso 1 1 calc R U . . .
H00Z_2 H 0.209599 0.594642 0.437873 0.064 Uiso 1 1 calc R U . . .
C8_2 C 0.4721(4) 0.7632(3) 0.4095(2) 0.0333(8) Uani 1 1 d . . . . .
H00A_2 H 0.577496 0.759784 0.397186 0.050 Uiso 1 1 calc R U . . .
H8_2 H 0.460390 0.794775 0.456649 0.050 Uiso 1 1 calc R U . . .
H00G_2 H 0.419429 0.801053 0.372732 0.050 Uiso 1 1 calc R U . . .
C9_2 C 0.7605(5) 0.4177(3) 0.5081(2) 0.0314(8) Uani 1 1 d . . . . .
H00W_2 H 0.777213 0.392201 0.458221 0.038 Uiso 1 1 calc R U . . .
C10_2 C 0.7091(6) 0.3332(3) 0.5551(2) 0.0406(10) Uani 1 1 d . . . . .
H00L_2 H 0.614236 0.308572 0.536972 0.061 Uiso 1 1 calc R U . . .
H00M_2 H 0.696878 0.355770 0.604946 0.061 Uiso 1 1 calc R U . . .
H00N_2 H 0.783066 0.280951 0.553639 0.061 Uiso 1 1 calc R U . . .
C11_2 C 0.9049(5) 0.4613(3) 0.5347(3) 0.0444(10) Uani 1 1 d . . . . .
H013_2 H 0.982435 0.411251 0.534001 0.067 Uiso 1 1 calc R U . . .
H014_2 H 0.891987 0.485386 0.584096 0.067 Uiso 1 1 calc R U . . .
H015_2 H 0.933763 0.515455 0.503150 0.067 Uiso 1 1 calc R U . . .
Ni1_3 Ni 0.63978(6) 0.48459(4) 0.34730(3) 0.01930(14) Uani 1 1 d . . . . .
C2_3 C 0.7823(4) 0.5786(2) 0.33321(19) 0.0226(6) Uani 1 1 d . U . . .
S3_3 S 0.78079(9) 0.51369(6) 0.25404(4) 0.02700(18) Uani 1 1 d . U . . .
S4_3 S 0.87210(10) 0.66804(6) 0.36870(5) 0.02962(19) Uani 1 1 d . 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
C1_1 N5_1 1.354(5) . ?
C1_1 N2_1 1.371(4) . ?
C1_1 Ni1_3 1.964(3) . ?
N2_1 C3_1 1.380(5) . ?
N2_1 C6_1 1.471(5) . ?
C3_1 C4_1 1.345(5) . ?
C3_1 H3_1 0.9500 . ?
C4_1 N5_1 1.383(4) . ?
C4_1 H4_1 0.9500 . ?
N5_1 C9_1 1.467(4) . ?
C6_1 C8_1 1.518(5) . ?
C6_1 C7_1 1.524(6) . ?
C6_1 H00K_1 1.0000 . ?
C7_1 H00O_1 0.9800 . ?
C7_1 H00P_1 0.9800 . ?
C7_1 H00Q_1 0.9800 . ?
C8_1 H00H_1 0.9800 . ?
C8_1 H00I_1 0.9800 . ?
C8_1 H00J_1 0.9800 . ?
C9_1 C11_1 1.521(6) . ?
C9_1 C10_1 1.525(6) . ?
C9_1 H9_1 1.0000 . ?
C10_1 H010_1 0.9800 . ?
C10_1 H011_1 0.9800 . ?
C10_1 H012_1 0.9800 . ?
C11_1 H00R_1 0.9800 . ?
C11_1 H00S_1 0.9800 . ?
C11_1 H00T_1 0.9800 . ?
C1_2 N2_2 1.357(4) . ?
C1_2 N5_2 1.359(4) . ?
C1_2 Ni1_3 1.895(3) . ?
N2_2 C3_2 1.391(5) . ?
N2_2 C6_2 1.466(5) . ?
C3_2 C4_2 1.343(6) . ?
C3_2 H00V_2 0.9500 . ?
C4_2 N5_2 1.384(5) . ?
C4_2 H00U_2 0.9500 . ?
N5_2 C9_2 1.467(5) . ?
C6_2 C7_2 1.517(5) . ?
C6_2 C8_2 1.520(5) . ?
C6_2 H6_2 1.0000 . ?
C7_2 H00X_2 0.9800 . ?
C7_2 H00Y_2 0.9800 . ?
C7_2 H00Z_2 0.9800 . ?
C8_2 H00A_2 0.9800 . ?
C8_2 H8_2 0.9800 . ?
C8_2 H00G_2 0.9800 . ?
C9_2 C11_2 1.516(6) . ?
C9_2 C10_2 1.521(6) . ?
C9_2 H00W_2 1.0000 . ?
C10_2 H00L_2 0.9800 . ?
C10_2 H00M_2 0.9800 . ?
C10_2 H00N_2 0.9800 . ?
C11_2 H013_2 0.9800 . ?
C11_2 H014_2 0.9800 . ?
C11_2 H015_2 0.9800 . ?
Ni1_3 C2_3 1.840(3) . ?
Ni1_3 S3_3 2.1827(10) . ?
C2_3 S4_3 1.610(4) . ?
C2_3 S3_3 1.716(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5_1 C1_1 N2_1 103.9(3) . . ?
N5_1 C1_1 Ni1_3 131.0(3) . . ?
N2_1 C1_1 Ni1_3 124.7(3) . . ?
C1_1 N2_1 C3_1 110.8(3) . . ?
C1_1 N2_1 C6_1 124.6(3) . . ?
C3_1 N2_1 C6_1 124.4(3) . . ?
C4_1 C3_1 N2_1 107.1(3) . . ?
C4_1 C3_1 H3_1 126.5 . . ?
N2_1 C3_1 H3_1 126.5 . . ?
C3_1 C4_1 N5_1 106.7(3) . . ?
C3_1 C4_1 H4_1 126.7 . . ?
N5_1 C4_1 H4_1 126.7 . . ?
C1_1 N5_1 C4_1 111.5(3) . . ?
C1_1 N5_1 C9_1 124.5(3) . . ?
C4_1 N5_1 C9_1 124.0(3) . . ?
N2_1 C6_1 C8_1 110.3(3) . . ?
N2_1 C6_1 C7_1 110.1(3) . . ?
C8_1 C6_1 C7_1 112.9(3) . . ?
N2_1 C6_1 H00K_1 107.8 . . ?
C8_1 C6_1 H00K_1 107.8 . . ?
C7_1 C6_1 H00K_1 107.8 . . ?
C6_1 C7_1 H00O_1 109.5 . . ?
C6_1 C7_1 H00P_1 109.5 . . ?
H00O_1 C7_1 H00P_1 109.5 . . ?
C6_1 C7_1 H00Q_1 109.5 . . ?
H00O_1 C7_1 H00Q_1 109.5 . . ?
H00P_1 C7_1 H00Q_1 109.5 . . ?
C6_1 C8_1 H00H_1 109.5 . . ?
C6_1 C8_1 H00I_1 109.5 . . ?
H00H_1 C8_1 H00I_1 109.5 . . ?
C6_1 C8_1 H00J_1 109.5 . . ?
H00H_1 C8_1 H00J_1 109.5 . . ?
H00I_1 C8_1 H00J_1 109.5 . . ?
N5_1 C9_1 C11_1 110.3(3) . . ?
N5_1 C9_1 C10_1 110.7(3) . . ?
C11_1 C9_1 C10_1 111.7(4) . . ?
N5_1 C9_1 H9_1 108.0 . . ?
C11_1 C9_1 H9_1 108.0 . . ?
C10_1 C9_1 H9_1 108.0 . . ?
C9_1 C10_1 H010_1 109.5 . . ?
C9_1 C10_1 H011_1 109.5 . . ?
H010_1 C10_1 H011_1 109.5 . . ?
C9_1 C10_1 H012_1 109.5 . . ?
H010_1 C10_1 H012_1 109.5 . . ?
H011_1 C10_1 H012_1 109.5 . . ?
C9_1 C11_1 H00R_1 109.5 . . ?
C9_1 C11_1 H00S_1 109.5 . . ?
H00R_1 C11_1 H00S_1 109.5 . . ?
C9_1 C11_1 H00T_1 109.5 . . ?
H00R_1 C11_1 H00T_1 109.5 . . ?
H00S_1 C11_1 H00T_1 109.5 . . ?
N2_2 C1_2 N5_2 104.1(3) . . ?
N2_2 C1_2 Ni1_3 129.4(3) . . ?
N5_2 C1_2 Ni1_3 126.2(2) . . ?
C1_2 N2_2 C3_2 111.0(3) . . ?
C1_2 N2_2 C6_2 125.2(3) . . ?
C3_2 N2_2 C6_2 123.8(3) . . ?
C4_2 C3_2 N2_2 106.8(3) . . ?
C4_2 C3_2 H00V_2 126.6 . . ?
N2_2 C3_2 H00V_2 126.6 . . ?
C3_2 C4_2 N5_2 106.7(3) . . ?
C3_2 C4_2 H00U_2 126.7 . . ?
N5_2 C4_2 H00U_2 126.7 . . ?
C1_2 N5_2 C4_2 111.4(3) . . ?
C1_2 N5_2 C9_2 123.6(3) . . ?
C4_2 N5_2 C9_2 124.9(3) . . ?
N2_2 C6_2 C7_2 110.4(3) . . ?
N2_2 C6_2 C8_2 110.7(3) . . ?
C7_2 C6_2 C8_2 111.5(3) . . ?
N2_2 C6_2 H6_2 108.0 . . ?
C7_2 C6_2 H6_2 108.0 . . ?
C8_2 C6_2 H6_2 108.0 . . ?
C6_2 C7_2 H00X_2 109.5 . . ?
C6_2 C7_2 H00Y_2 109.5 . . ?
H00X_2 C7_2 H00Y_2 109.5 . . ?
C6_2 C7_2 H00Z_2 109.5 . . ?
H00X_2 C7_2 H00Z_2 109.5 . . ?
H00Y_2 C7_2 H00Z_2 109.5 . . ?
C6_2 C8_2 H00A_2 109.5 . . ?
C6_2 C8_2 H8_2 109.5 . . ?
H00A_2 C8_2 H8_2 109.5 . . ?
C6_2 C8_2 H00G_2 109.5 . . ?
H00A_2 C8_2 H00G_2 109.5 . . ?
H8_2 C8_2 H00G_2 109.5 . . ?
N5_2 C9_2 C11_2 110.3(3) . . ?
N5_2 C9_2 C10_2 110.3(3) . . ?
C11_2 C9_2 C10_2 112.1(3) . . ?
N5_2 C9_2 H00W_2 108.0 . . ?
C11_2 C9_2 H00W_2 108.0 . . ?
C10_2 C9_2 H00W_2 108.0 . . ?
C9_2 C10_2 H00L_2 109.5 . . ?
C9_2 C10_2 H00M_2 109.5 . . ?
H00L_2 C10_2 H00M_2 109.5 . . ?
C9_2 C10_2 H00N_2 109.5 . . ?
H00L_2 C10_2 H00N_2 109.5 . . ?
H00M_2 C10_2 H00N_2 109.5 . . ?
C9_2 C11_2 H013_2 109.5 . . ?
C9_2 C11_2 H014_2 109.5 . . ?
H013_2 C11_2 H014_2 109.5 . . ?
C9_2 C11_2 H015_2 109.5 . . ?
H013_2 C11_2 H015_2 109.5 . . ?
H014_2 C11_2 H015_2 109.5 . . ?
C2_3 Ni1_3 C1_2 95.81(15) . . ?
C2_3 Ni1_3 C1_1 155.11(15) . . ?
C1_2 Ni1_3 C1_1 108.51(14) . . ?
C2_3 Ni1_3 S3_3 49.60(11) . . ?
C1_2 Ni1_3 S3_3 145.39(11) . . ?
C1_1 Ni1_3 S3_3 106.04(10) . . ?
S4_3 C2_3 S3_3 138.4(2) . . ?
S4_3 C2_3 Ni1_3 145.9(2) . . ?
S3_3 C2_3 Ni1_3 75.66(14) . . ?
C2_3 S3_3 Ni1_3 54.75(11) . . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2411692'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-01-22 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         'C23 H40 N4 Ni S2, 1.5(C6 H6)'
_chemical_formula_sum            'C32 H49 N4 Ni S2'
_chemical_formula_weight         612.58

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                   19.35690(10)
_cell_length_b                   9.705
_cell_length_c                   17.73680(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.7970(10)
_cell_angle_gamma                90
_cell_volume                     3324.73(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47946
_cell_measurement_theta_min      2.3030
_cell_measurement_theta_max      77.2670

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130

_shelx_estimated_absorpt_T_min   0.609
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_T_min  0.553
_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            63091
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         77.512
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7020
_reflns_number_gt                6794
_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          
'DELU restraint was used on C1 S002 and S003 in order to avoid hirshfeld-test alerts'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+2.2077P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7020
_refine_ls_number_parameters     364
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.039
_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 0.82768(2) 0.33725(2) 0.59301(2) 0.01503(7) Uani 1 1 d . . . . .
S002 S 0.89069(2) 0.22638(3) 0.68009(2) 0.02329(8) Uani 1 1 d . U . . .
S003 S 0.74979(2) 0.07227(4) 0.66960(2) 0.03310(9) Uani 1 1 d . U . . .
N004 N 0.88815(5) 0.57368(11) 0.50653(6) 0.0175(2) Uani 1 1 d . . . . .
N005 N 0.69343(5) 0.42663(11) 0.52384(6) 0.0182(2) Uani 1 1 d . . . . .
N006 N 0.88212(6) 0.61697(11) 0.62475(6) 0.0181(2) Uani 1 1 d . . . . .
N007 N 0.73900(6) 0.26722(11) 0.45875(6) 0.0190(2) Uani 1 1 d . . . . .
C008 C 0.74937(6) 0.34261(13) 0.52337(7) 0.0170(2) Uani 1 1 d . . . . .
C009 C 0.86970(6) 0.51644(13) 0.57215(7) 0.0161(2) Uani 1 1 d . . . . .
C00A C 0.67729(7) 0.30545(15) 0.41880(8) 0.0223(3) Uani 1 1 d . . . . .
C00B C 0.87623(7) 0.50031(14) 0.43399(7) 0.0200(3) Uani 1 1 d . . . . .
H00B H 0.865125 0.402737 0.446676 0.024 Uiso 1 1 calc R U . . .
C00C C 0.91148(7) 0.70889(14) 0.51789(8) 0.0226(3) Uani 1 1 d . . . . .
C00D C 0.64850(7) 0.40527(15) 0.45967(8) 0.0216(3) Uani 1 1 d . . . . .
C00E C 0.86989(7) 0.59302(14) 0.70504(7) 0.0204(3) Uani 1 1 d . . . . .
H00E H 0.848052 0.499912 0.707629 0.024 Uiso 1 1 calc R U . . .
C00F C 0.90788(7) 0.73611(14) 0.59246(8) 0.0234(3) Uani 1 1 d . . . . .
C00G C 0.68686(7) 0.52681(15) 0.58576(8) 0.0243(3) Uani 1 1 d . . . . .
H00G H 0.728427 0.512748 0.621483 0.029 Uiso 1 1 calc R U . . .
C1 C 0.80891(7) 0.18401(14) 0.64839(7) 0.0211(2) Uani 1 1 d . U . . .
C00I C 0.81273(7) 0.55749(16) 0.38901(8) 0.0263(3) Uani 1 1 d . . . . .
H00A H 0.819861 0.655421 0.378530 0.039 Uiso 1 1 calc R U . . .
H00C H 0.771918 0.546657 0.418350 0.039 Uiso 1 1 calc R U . . .
H00D H 0.805600 0.507119 0.341238 0.039 Uiso 1 1 calc R U . . .
C00J C 0.58053(7) 0.47618(17) 0.44434(9) 0.0294(3) Uani 1 1 d . . . . .
H00F H 0.587244 0.576131 0.447651 0.044 Uiso 1 1 calc R U . . .
H00H H 0.548453 0.446959 0.481739 0.044 Uiso 1 1 calc R U . . .
H00I H 0.561287 0.451956 0.393570 0.044 Uiso 1 1 calc R U . . .
C00K C 0.78604(7) 0.15326(14) 0.44185(8) 0.0248(3) Uani 1 1 d . . . . .
H00K H 0.828090 0.163332 0.477319 0.030 Uiso 1 1 calc R U . . .
C00L C 0.64703(8) -0.15697(16) 0.78177(9) 0.0290(3) Uani 1 1 d . . . . .
H00L H 0.691925 -0.123105 0.773362 0.035 Uiso 1 1 calc R U . . .
C00M C 0.93993(7) 0.49535(17) 0.38791(8) 0.0282(3) Uani 1 1 d . . . . .
H00J H 0.932456 0.428073 0.346979 0.042 Uiso 1 1 calc R U . . .
H00M H 0.980386 0.468218 0.420686 0.042 Uiso 1 1 calc R U . . .
H00N H 0.947882 0.586579 0.366437 0.042 Uiso 1 1 calc R U . . .
C00N C 0.58920(8) -0.09577(16) 0.74646(8) 0.0295(3) Uani 1 1 d . . . . .
H00O H 0.594348 -0.019668 0.713619 0.035 Uiso 1 1 calc R U . . .
C00O C 0.81858(9) 0.69453(17) 0.73496(9) 0.0318(3) Uani 1 1 d . . . . .
H00P H 0.777392 0.699565 0.699823 0.048 Uiso 1 1 calc R U . . .
H00Q H 0.840059 0.785816 0.739803 0.048 Uiso 1 1 calc R U . . .
H00R H 0.805178 0.663694 0.784536 0.048 Uiso 1 1 calc R U . . .
C00P C 0.93769(8) 0.58527(18) 0.75312(8) 0.0313(3) Uani 1 1 d . . . . .
H00S H 0.968077 0.516986 0.731611 0.047 Uiso 1 1 calc R U . . .
H00T H 0.928455 0.558154 0.804720 0.047 Uiso 1 1 calc R U . . .
H00U H 0.960293 0.675671 0.754067 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.65081(8) 0.24625(18) 0.34457(8) 0.0314(3) Uani 1 1 d . . . . .
H00V H 0.681185 0.274258 0.305240 0.047 Uiso 1 1 calc R U . . .
H00W H 0.603816 0.280221 0.331777 0.047 Uiso 1 1 calc R U . . .
H00X H 0.650091 0.145493 0.348051 0.047 Uiso 1 1 calc R U . . .
C00R C 0.93783(9) 0.80031(17) 0.45813(9) 0.0338(3) Uani 1 1 d . . . . .
H00Y H 0.983041 0.766865 0.444241 0.051 Uiso 1 1 calc R U . . .
H00Z H 0.942559 0.894632 0.477511 0.051 Uiso 1 1 calc R U . . .
H010 H 0.905135 0.799254 0.413516 0.051 Uiso 1 1 calc R U . . .
C00S C 0.51598(9) -0.25612(18) 0.80639(10) 0.0356(4) Uani 1 1 d . . . . .
H011 H 0.471054 -0.289929 0.814670 0.043 Uiso 1 1 calc R U . . .
C00T C 0.57380(9) -0.31799(16) 0.84198(9) 0.0336(3) Uani 1 1 d . . . . .
H012 H 0.568680 -0.394247 0.874726 0.040 Uiso 1 1 calc R U . . .
C00U C 0.63927(9) -0.26806(17) 0.82956(9) 0.0338(3) Uani 1 1 d . . . . .
H013 H 0.678989 -0.310284 0.853965 0.041 Uiso 1 1 calc R U . . .
C00V C 0.52371(9) -0.14487(18) 0.75871(10) 0.0358(4) Uani 1 1 d . . . . .
H014 H 0.484047 -0.102245 0.734408 0.043 Uiso 1 1 calc R U . . .
C00W C 0.55039(9) 0.10052(18) 0.50374(10) 0.0364(4) Uani 1 1 d . . . . .
H015 H 0.585103 0.169878 0.506320 0.044 Uiso 1 1 calc R U . . .
C00X C 0.56091(9) -0.02088(18) 0.54384(9) 0.0346(3) Uani 1 1 d . . . . .
H016 H 0.602788 -0.034957 0.573877 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.75362(9) 0.01475(16) 0.45945(10) 0.0345(3) Uani 1 1 d . . . . .
H017 H 0.711286 0.001592 0.426791 0.052 Uiso 1 1 calc R U . . .
H018 H 0.742285 0.012968 0.512474 0.052 Uiso 1 1 calc R U . . .
H019 H 0.786448 -0.059354 0.450382 0.052 Uiso 1 1 calc R U . . .
C00Z C 0.69108(10) 0.67495(17) 0.55797(10) 0.0387(4) Uani 1 1 d . . . . .
H01A H 0.734792 0.688563 0.534087 0.058 Uiso 1 1 calc R U . . .
H01B H 0.688923 0.738139 0.600844 0.058 Uiso 1 1 calc R U . . .
H01C H 0.652223 0.693421 0.521088 0.058 Uiso 1 1 calc R U . . .
C010 C 0.48947(10) 0.12108(17) 0.45995(9) 0.0368(4) Uani 1 1 d . . . . .
H01D H 0.482402 0.204461 0.432454 0.044 Uiso 1 1 calc R U . . .
C011 C 0.92745(10) 0.86492(16) 0.63448(10) 0.0379(4) Uani 1 1 d . . . . .
H01E H 0.947589 0.930617 0.600157 0.057 Uiso 1 1 calc R U . . .
H01F H 0.961460 0.843290 0.676189 0.057 Uiso 1 1 calc R U . . .
H01G H 0.886158 0.905506 0.654686 0.057 Uiso 1 1 calc R U . . .
C012 C 0.81089(9) 0.16012(18) 0.36184(9) 0.0349(4) Uani 1 1 d . . . . .
H01H H 0.774262 0.126319 0.325730 0.052 Uiso 1 1 calc R U . . .
H01I H 0.852277 0.102718 0.358880 0.052 Uiso 1 1 calc R U . . .
H01J H 0.822058 0.255716 0.349651 0.052 Uiso 1 1 calc R U . . .
C013 C 0.62465(9) 0.4980(2) 0.63074(10) 0.0468(5) Uani 1 1 d . . . . .
H01K H 0.582140 0.517635 0.599493 0.070 Uiso 1 1 calc R U . . .
H01L H 0.626593 0.556633 0.675796 0.070 Uiso 1 1 calc R U . . .
H01M H 0.624957 0.400919 0.646043 0.070 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 1.8320(14) . ?
Ni01 C008 1.8917(13) . ?
Ni01 C009 1.9653(13) . ?
Ni01 S002 2.1866(4) . ?
S002 C1 1.6949(14) . ?
S003 C1 1.6383(14) . ?
N004 C009 1.3585(16) . ?
N004 C00C 1.3981(17) . ?
N004 C00B 1.4752(16) . ?
N005 C008 1.3560(16) . ?
N005 C00D 1.4013(17) . ?
N005 C00G 1.4786(17) . ?
N006 C009 1.3603(16) . ?
N006 C00F 1.3970(17) . ?
N006 C00E 1.4773(16) . ?
N007 C008 1.3633(16) . ?
N007 C00A 1.3981(17) . ?
N007 C00K 1.4759(17) . ?
C00A C00D 1.352(2) . ?
C00A C00Q 1.4956(19) . ?
C00B C00M 1.5244(18) . ?
C00B C00I 1.5250(18) . ?
C00B H00B 1.0000 . ?
C00C C00F 1.355(2) . ?
C00C C00R 1.4975(19) . ?
C00D C00J 1.4938(19) . ?
C00E C00P 1.5189(19) . ?
C00E C00O 1.5195(19) . ?
C00E H00E 1.0000 . ?
C00F C011 1.491(2) . ?
C00G C013 1.514(2) . ?
C00G C00Z 1.524(2) . ?
C00G H00G 1.0000 . ?
C00I H00A 0.9800 . ?
C00I H00C 0.9800 . ?
C00I H00D 0.9800 . ?
C00J H00F 0.9800 . ?
C00J H00H 0.9800 . ?
C00J H00I 0.9800 . ?
C00K C00Y 1.525(2) . ?
C00K C012 1.530(2) . ?
C00K H00K 1.0000 . ?
C00L C00N 1.380(2) . ?
C00L C00U 1.386(2) . ?
C00L H00L 0.9500 . ?
C00M H00J 0.9800 . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00N C00V 1.385(2) . ?
C00N H00O 0.9500 . ?
C00O H00P 0.9800 . ?
C00O H00Q 0.9800 . ?
C00O H00R 0.9800 . ?
C00P H00S 0.9800 . ?
C00P H00T 0.9800 . ?
C00P H00U 0.9800 . ?
C00Q H00V 0.9800 . ?
C00Q H00W 0.9800 . ?
C00Q H00X 0.9800 . ?
C00R H00Y 0.9800 . ?
C00R H00Z 0.9800 . ?
C00R H010 0.9800 . ?
C00S C00T 1.385(2) . ?
C00S C00V 1.386(2) . ?
C00S H011 0.9500 . ?
C00T C00U 1.388(2) . ?
C00T H012 0.9500 . ?
C00U H013 0.9500 . ?
C00V H014 0.9500 . ?
C00W C010 1.383(3) . ?
C00W C00X 1.384(2) . ?
C00W H015 0.9500 . ?
C00X C010 1.376(3) 3_656 ?
C00X H016 0.9500 . ?
C00Y H017 0.9800 . ?
C00Y H018 0.9800 . ?
C00Y H019 0.9800 . ?
C00Z H01A 0.9800 . ?
C00Z H01B 0.9800 . ?
C00Z H01C 0.9800 . ?
C010 H01D 0.9500 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C011 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C012 H01I 0.9800 . ?
C012 H01J 0.9800 . ?
C013 H01K 0.9800 . ?
C013 H01L 0.9800 . ?
C013 H01M 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 Ni01 C008 101.16(6) . . ?
C1 Ni01 C009 156.72(6) . . ?
C008 Ni01 C009 100.17(5) . . ?
C1 Ni01 S002 48.92(4) . . ?
C008 Ni01 S002 149.33(4) . . ?
C009 Ni01 S002 110.49(4) . . ?
C1 S002 Ni01 54.56(5) . . ?
C009 N004 C00C 111.16(11) . . ?
C009 N004 C00B 121.00(11) . . ?
C00C N004 C00B 127.52(11) . . ?
C008 N005 C00D 111.03(11) . . ?
C008 N005 C00G 120.53(11) . . ?
C00D N005 C00G 128.41(11) . . ?
C009 N006 C00F 111.35(11) . . ?
C009 N006 C00E 121.07(11) . . ?
C00F N006 C00E 127.56(11) . . ?
C008 N007 C00A 110.91(11) . . ?
C008 N007 C00K 120.96(11) . . ?
C00A N007 C00K 127.86(11) . . ?
N005 C008 N007 104.76(11) . . ?
N005 C008 Ni01 128.19(10) . . ?
N007 C008 Ni01 126.95(9) . . ?
N004 C009 N006 104.47(11) . . ?
N004 C009 Ni01 131.19(9) . . ?
N006 C009 Ni01 124.19(9) . . ?
C00D C00A N007 106.68(12) . . ?
C00D C00A C00Q 128.16(13) . . ?
N007 C00A C00Q 125.15(13) . . ?
N004 C00B C00M 113.43(11) . . ?
N004 C00B C00I 110.77(11) . . ?
C00M C00B C00I 112.55(11) . . ?
N004 C00B H00B 106.5 . . ?
C00M C00B H00B 106.5 . . ?
C00I C00B H00B 106.5 . . ?
C00F C00C N004 106.66(11) . . ?
C00F C00C C00R 128.13(13) . . ?
N004 C00C C00R 125.17(13) . . ?
C00A C00D N005 106.61(11) . . ?
C00A C00D C00J 128.45(13) . . ?
N005 C00D C00J 124.85(13) . . ?
N006 C00E C00P 111.19(11) . . ?
N006 C00E C00O 112.63(12) . . ?
C00P C00E C00O 113.36(12) . . ?
N006 C00E H00E 106.4 . . ?
C00P C00E H00E 106.4 . . ?
C00O C00E H00E 106.4 . . ?
C00C C00F N006 106.36(12) . . ?
C00C C00F C011 128.56(13) . . ?
N006 C00F C011 125.08(13) . . ?
N005 C00G C013 112.36(13) . . ?
N005 C00G C00Z 111.77(12) . . ?
C013 C00G C00Z 113.99(15) . . ?
N005 C00G H00G 106.0 . . ?
C013 C00G H00G 106.0 . . ?
C00Z C00G H00G 106.0 . . ?
S003 C1 S002 137.36(9) . . ?
S003 C1 Ni01 145.77(9) . . ?
S002 C1 Ni01 76.52(6) . . ?
C00B C00I H00A 109.5 . . ?
C00B C00I H00C 109.5 . . ?
H00A C00I H00C 109.5 . . ?
C00B C00I H00D 109.5 . . ?
H00A C00I H00D 109.5 . . ?
H00C C00I H00D 109.5 . . ?
C00D C00J H00F 109.5 . . ?
C00D C00J H00H 109.5 . . ?
H00F C00J H00H 109.5 . . ?
C00D C00J H00I 109.5 . . ?
H00F C00J H00I 109.5 . . ?
H00H C00J H00I 109.5 . . ?
N007 C00K C00Y 110.57(12) . . ?
N007 C00K C012 113.07(12) . . ?
C00Y C00K C012 112.78(12) . . ?
N007 C00K H00K 106.6 . . ?
C00Y C00K H00K 106.6 . . ?
C012 C00K H00K 106.6 . . ?
C00N C00L C00U 119.65(14) . . ?
C00N C00L H00L 120.2 . . ?
C00U C00L H00L 120.2 . . ?
C00B C00M H00J 109.5 . . ?
C00B C00M H00M 109.5 . . ?
H00J C00M H00M 109.5 . . ?
C00B C00M H00N 109.5 . . ?
H00J C00M H00N 109.5 . . ?
H00M C00M H00N 109.5 . . ?
C00L C00N C00V 120.27(14) . . ?
C00L C00N H00O 119.9 . . ?
C00V C00N H00O 119.9 . . ?
C00E C00O H00P 109.5 . . ?
C00E C00O H00Q 109.5 . . ?
H00P C00O H00Q 109.5 . . ?
C00E C00O H00R 109.5 . . ?
H00P C00O H00R 109.5 . . ?
H00Q C00O H00R 109.5 . . ?
C00E C00P H00S 109.5 . . ?
C00E C00P H00T 109.5 . . ?
H00S C00P H00T 109.5 . . ?
C00E C00P H00U 109.5 . . ?
H00S C00P H00U 109.5 . . ?
H00T C00P H00U 109.5 . . ?
C00A C00Q H00V 109.5 . . ?
C00A C00Q H00W 109.5 . . ?
H00V C00Q H00W 109.5 . . ?
C00A C00Q H00X 109.5 . . ?
H00V C00Q H00X 109.5 . . ?
H00W C00Q H00X 109.5 . . ?
C00C C00R H00Y 109.5 . . ?
C00C C00R H00Z 109.5 . . ?
H00Y C00R H00Z 109.5 . . ?
C00C C00R H010 109.5 . . ?
H00Y C00R H010 109.5 . . ?
H00Z C00R H010 109.5 . . ?
C00T C00S C00V 119.96(15) . . ?
C00T C00S H011 120.0 . . ?
C00V C00S H011 120.0 . . ?
C00S C00T C00U 119.67(15) . . ?
C00S C00T H012 120.2 . . ?
C00U C00T H012 120.2 . . ?
C00L C00U C00T 120.40(15) . . ?
C00L C00U H013 119.8 . . ?
C00T C00U H013 119.8 . . ?
C00N C00V C00S 120.05(15) . . ?
C00N C00V H014 120.0 . . ?
C00S C00V H014 120.0 . . ?
C010 C00W C00X 120.15(16) . . ?
C010 C00W H015 119.9 . . ?
C00X C00W H015 119.9 . . ?
C010 C00X C00W 119.80(16) 3_656 . ?
C010 C00X H016 120.1 3_656 . ?
C00W C00X H016 120.1 . . ?
C00K C00Y H017 109.5 . . ?
C00K C00Y H018 109.5 . . ?
H017 C00Y H018 109.5 . . ?
C00K C00Y H019 109.5 . . ?
H017 C00Y H019 109.5 . . ?
H018 C00Y H019 109.5 . . ?
C00G C00Z H01A 109.5 . . ?
C00G C00Z H01B 109.5 . . ?
H01A C00Z H01B 109.5 . . ?
C00G C00Z H01C 109.5 . . ?
H01A C00Z H01C 109.5 . . ?
H01B C00Z H01C 109.5 . . ?
C00X C010 C00W 120.05(16) 3_656 . ?
C00X C010 H01D 120.0 3_656 . ?
C00W C010 H01D 120.0 . . ?
C00F C011 H01E 109.5 . . ?
C00F C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00F C011 H01G 109.5 . . ?
H01E C011 H01G 109.5 . . ?
H01F C011 H01G 109.5 . . ?
C00K C012 H01H 109.5 . . ?
C00K C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C00K C012 H01J 109.5 . . ?
H01H C012 H01J 109.5 . . ?
H01I C012 H01J 109.5 . . ?
C00G C013 H01K 109.5 . . ?
C00G C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
C00G C013 H01M 109.5 . . ?
H01K C013 H01M 109.5 . . ?
H01L C013 H01M 109.5 . . ?

_refine_diff_density_max         0.845
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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 2411693'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-01-22 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         '2 (C56 H72 N4 Ni2 S4), 10.5 (C6 H6)'
_chemical_formula_sum            'C175 H207 N8 Ni4 S8'
_chemical_formula_weight         2913.79

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                   12.5344(2)
_cell_length_b                   25.5188(2)
_cell_length_c                   25.8877(2)
_cell_angle_alpha                89.8190(10)
_cell_angle_beta                 84.5550(10)
_cell_angle_gamma                77.0980(10)
_cell_volume                     8033.65(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    86466
_cell_measurement_theta_min      2.4430
_cell_measurement_theta_max      77.2520

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             3106
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.270

_shelx_estimated_absorpt_T_min   0.339
_shelx_estimated_absorpt_T_max   0.629
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_min  0.171
_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            147414
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.446
_diffrn_reflns_theta_max         77.679
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             33135
_reflns_number_gt                29498
_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          
'DELU restraints were used on S1, C2, S3 in order to avoid hirshfeld test alerts.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+3.5071P] 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         33135
_refine_ls_number_parameters     1788
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.031
_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 0.25511(2) 0.12234(2) 0.10614(2) 0.01982(7) Uani 1 1 d . . . . .
Ni02 Ni 0.35976(2) 0.38479(2) 0.60045(2) 0.01984(7) Uani 1 1 d . . . . .
Ni03 Ni 0.54399(2) 0.43657(2) 0.70379(2) 0.01990(7) Uani 1 1 d . . . . .
Ni04 Ni 0.49426(2) 0.06595(2) 0.20245(2) 0.01922(6) Uani 1 1 d . . . . .
N00D N 0.38688(11) 0.35248(5) 0.48801(5) 0.0190(3) Uani 1 1 d . . . . .
N00E N 0.10760(11) 0.19807(5) 0.04223(5) 0.0211(3) Uani 1 1 d . . . . .
N00F N 0.56507(11) 0.07212(5) 0.30677(5) 0.0191(3) Uani 1 1 d . . . . .
N00G N 0.30830(11) 0.30023(5) 0.53514(5) 0.0187(3) Uani 1 1 d . . . . .
N00H N 0.50861(11) 0.51065(5) 0.79860(5) 0.0213(3) Uani 1 1 d . . . . .
N00I N 0.63260(11) 0.43918(5) 0.80499(5) 0.0209(3) Uani 1 1 d . . . . .
N00J N 0.52057(11) -0.00317(5) 0.29740(5) 0.0196(3) Uani 1 1 d . . . . .
N00K N 0.24246(11) 0.15087(5) -0.00621(5) 0.0207(3) Uani 1 1 d . . . . .
C00L C 0.53129(13) 0.04192(6) 0.27077(6) 0.0192(3) Uani 1 1 d . . . . .
C00M C 0.43319(13) 0.39706(6) 0.46917(6) 0.0198(3) Uani 1 1 d . . . . .
C00N C 0.56173(13) 0.46513(6) 0.77144(6) 0.0204(3) Uani 1 1 d . . . . .
C00O C 0.34982(13) 0.34521(6) 0.53805(6) 0.0196(3) Uani 1 1 d . . . . .
C00P C 0.39182(14) -0.06193(6) 0.29297(6) 0.0232(3) Uani 1 1 d . . . . .
C00Q C 0.20017(13) 0.15837(6) 0.04450(6) 0.0208(3) Uani 1 1 d . . . . .
C00R C 0.42860(14) 0.55404(6) 0.77875(6) 0.0218(3) Uani 1 1 d . . . . .
C00S C 0.49381(14) -0.05071(6) 0.27650(6) 0.0212(3) Uani 1 1 d . . . . .
C00T C 0.24794(13) 0.27876(6) 0.57747(6) 0.0207(3) Uani 1 1 d . . . . .
C00U C 0.36867(13) 0.31344(6) 0.45488(6) 0.0214(3) Uani 1 1 d . . . . .
H00U H 0.387132 0.310498 0.418398 0.026 Uiso 1 1 calc R U . . .
C00V C 0.54594(13) 0.38698(6) 0.45252(6) 0.0211(3) Uani 1 1 d . . . . .
C00W C 0.31952(13) 0.28043(6) 0.48475(6) 0.0216(3) Uani 1 1 d . . . . .
H00W H 0.296997 0.249593 0.473366 0.026 Uiso 1 1 calc R U . . .
C00X C 0.60280(13) 0.12103(6) 0.29608(6) 0.0208(3) Uani 1 1 d . . . . .
C00Y C 0.62310(15) 0.46759(7) 0.85118(7) 0.0258(3) Uani 1 1 d . . . . .
H00Y H 0.663775 0.457246 0.880131 0.031 Uiso 1 1 calc R U . . .
C00Z C 0.54737(14) -0.00089(7) 0.34785(6) 0.0229(3) Uani 1 1 d . . . . .
H00Z H 0.546515 -0.027744 0.373289 0.028 Uiso 1 1 calc R U . . .
C010 C 0.52652(14) 0.17019(6) 0.29862(6) 0.0222(3) Uani 1 1 d . . . . .
C011 C 0.57491(14) 0.04663(6) 0.35407(6) 0.0224(3) Uani 1 1 d . . . . .
H011 H 0.596686 0.059997 0.384665 0.027 Uiso 1 1 calc R U . . .
C012 C 0.62368(14) 0.33215(7) 0.45463(7) 0.0244(3) Uani 1 1 d . . . . .
H012 H 0.585796 0.308403 0.476927 0.029 Uiso 1 1 calc R U . . .
C013 C 0.58646(14) 0.42969(7) 0.43092(7) 0.0256(3) Uani 1 1 d . . . . .
H013 H 0.662090 0.424104 0.418659 0.031 Uiso 1 1 calc R U . . .
C014 C 0.40288(14) 0.17542(6) 0.30606(7) 0.0237(3) Uani 1 1 d . . . . .
H014 H 0.389098 0.138397 0.309606 0.028 Uiso 1 1 calc R U . . .
C015 C 0.02284(13) 0.21409(7) 0.08460(6) 0.0230(3) Uani 1 1 d . . . . .
C016 C 0.31727(14) 0.55958(6) 0.79599(7) 0.0237(3) Uani 1 1 d . . . . .
C017 C 0.36186(14) 0.44742(6) 0.46502(7) 0.0233(3) Uani 1 1 d . . . . .
C018 C 0.30583(15) 0.24593(7) 0.61360(7) 0.0249(3) Uani 1 1 d . . . . .
C019 C 0.54529(15) 0.51260(7) 0.84721(7) 0.0258(3) Uani 1 1 d . . . . .
H019 H 0.520237 0.540379 0.872745 0.031 Uiso 1 1 calc R U . . .
C01A C 0.42994(14) 0.12348(7) -0.04840(7) 0.0246(3) Uani 1 1 d . . . . .
C01B C 0.71626(14) 0.11587(7) 0.28548(6) 0.0231(3) Uani 1 1 d . . . . .
C01D C 0.09326(15) 0.21492(7) -0.00815(7) 0.0254(3) Uani 1 1 d . . . . .
H01D H 0.035296 0.242173 -0.019009 0.030 Uiso 1 1 calc R U . . .
C01E C 0.17779(14) 0.18499(7) -0.03856(7) 0.0246(3) Uani 1 1 d . . . . .
H01E H 0.190735 0.186854 -0.075207 0.030 Uiso 1 1 calc R U . . .
C01F C 0.13340(14) 0.29077(7) 0.57911(7) 0.0254(3) Uani 1 1 d . . . . .
C01G C 0.27645(15) 0.52127(7) 0.83413(7) 0.0280(4) Uani 1 1 d . . . . .
H01G H 0.335054 0.487523 0.834502 0.034 Uiso 1 1 calc R U . . .
C01H C 0.57543(15) -0.08549(6) 0.24405(6) 0.0247(3) Uani 1 1 d . . . . .
C01I C 0.03092(15) 0.25417(7) 0.11925(7) 0.0263(3) Uani 1 1 d . . . . .
C01J C 0.58941(15) 0.58372(7) 0.72777(7) 0.0297(4) Uani 1 1 d . . . . .
H01J H 0.624253 0.544411 0.725699 0.036 Uiso 1 1 calc R U . . .
C01L C 0.51818(15) 0.48015(7) 0.42704(7) 0.0280(4) Uani 1 1 d . . . . .
H01L H 0.547514 0.508802 0.412569 0.034 Uiso 1 1 calc R U . . .
C01M C 0.33453(13) 0.10880(6) -0.02672(6) 0.0216(3) Uani 1 1 d . . . . .
C01N C 0.23875(14) 0.45826(7) 0.48064(7) 0.0280(4) Uani 1 1 d . . . . .
H01N H 0.220959 0.424434 0.494925 0.034 Uiso 1 1 calc R U . . .
C01O C 0.42991(15) 0.23337(7) 0.61322(7) 0.0275(3) Uani 1 1 d . . . . .
H01O H 0.460739 0.250722 0.582337 0.033 Uiso 1 1 calc R U . . .
C01P C 0.71368(14) 0.39003(7) 0.79324(6) 0.0243(3) Uani 1 1 d . . . . .
C01Q C 0.56920(15) 0.21646(7) 0.29269(7) 0.0263(3) Uani 1 1 d . . . . .
H01Q H 0.520283 0.250843 0.294335 0.032 Uiso 1 1 calc R U . . .
C01R C 0.30341(14) -0.02386(7) 0.32743(7) 0.0250(3) Uani 1 1 d . . . . .
H01R H 0.323170 0.011985 0.327908 0.030 Uiso 1 1 calc R U . . .
C01S C 0.07039(14) 0.32586(7) 0.53936(7) 0.0278(4) Uani 1 1 d . . . . .
H01S H 0.123593 0.342354 0.517287 0.033 Uiso 1 1 calc R U . . .
C01T C 0.32076(14) 0.05551(7) -0.02713(6) 0.0246(3) Uani 1 1 d . . . . .
C01U C 0.38907(16) 0.63230(7) 0.72721(7) 0.0292(4) Uani 1 1 d . . . . .
H01U H 0.412056 0.657296 0.703841 0.035 Uiso 1 1 calc R U . . .
C01V C 0.24303(15) 0.60305(7) 0.77776(7) 0.0280(4) Uani 1 1 d . . . . .
H01V H 0.166948 0.608258 0.788971 0.034 Uiso 1 1 calc R U . . .
C01W C 0.51176(15) 0.08309(8) -0.07365(7) 0.0298(4) Uani 1 1 d . . . . .
H01W H 0.576721 0.091816 -0.089761 0.036 Uiso 1 1 calc R U . . .
C01X C 0.40645(16) 0.01676(7) -0.05148(7) 0.0296(4) Uani 1 1 d . . . . .
H01X H 0.400993 -0.019772 -0.051614 0.036 Uiso 1 1 calc R U . . .
C01Y C 0.27847(16) 0.63878(7) 0.74355(8) 0.0316(4) Uani 1 1 d . . . . .
H01Y H 0.226515 0.667965 0.731191 0.038 Uiso 1 1 calc R U . . .
C01Z C 0.40791(15) 0.48892(7) 0.44410(7) 0.0266(3) Uani 1 1 d . . . . .
H01Z H 0.362343 0.523800 0.441597 0.032 Uiso 1 1 calc R U . . .
C020 C 0.21452(15) 0.04100(7) -0.00485(7) 0.0264(3) Uani 1 1 d . . . . .
H020 H 0.180744 0.067391 0.023825 0.032 Uiso 1 1 calc R U . . .
C021 C 0.68014(16) 0.34112(7) 0.79759(7) 0.0281(4) Uani 1 1 d . . . . .
C022 C 0.46746(14) 0.58974(7) 0.74441(7) 0.0246(3) Uani 1 1 d . . . . .
C024 C 0.34959(16) 0.20771(8) 0.35519(7) 0.0313(4) Uani 1 1 d . . . . .
H02A H 0.358918 0.244739 0.352030 0.047 Uiso 1 1 calc R U . . .
H02B H 0.384715 0.191232 0.385344 0.047 Uiso 1 1 calc R U . . .
H02C H 0.271015 0.207830 0.359660 0.047 Uiso 1 1 calc R U . . .
C025 C 0.79717(14) 0.06139(7) 0.27919(7) 0.0275(3) Uani 1 1 d . . . . .
H025 H 0.753720 0.033370 0.275618 0.033 Uiso 1 1 calc R U . . .
C026 C 0.37417(16) -0.11157(7) 0.27746(7) 0.0299(4) Uani 1 1 d . . . . .
H026 H 0.306377 -0.120928 0.288267 0.036 Uiso 1 1 calc R U . . .
C027 C 0.68100(16) 0.21288(7) 0.28452(7) 0.0288(4) Uani 1 1 d . . . . .
H027 H 0.708068 0.244808 0.281819 0.035 Uiso 1 1 calc R U . . .
C028 C -0.06432(14) 0.18751(7) 0.08803(7) 0.0265(3) Uani 1 1 d . . . . .
C029 C -0.05504(16) 0.26886(8) 0.15873(7) 0.0333(4) Uani 1 1 d . . . . .
H029 H -0.052794 0.296151 0.183220 0.040 Uiso 1 1 calc R U . . .
C02A C 0.55245(17) -0.13412(7) 0.22955(7) 0.0309(4) Uani 1 1 d . . . . .
H02D H 0.605380 -0.158696 0.207553 0.037 Uiso 1 1 calc R U . . .
C02B C -0.06865(15) 0.14212(7) 0.05087(7) 0.0293(4) Uani 1 1 d . . . . .
H02E H 0.005085 0.131716 0.030566 0.035 Uiso 1 1 calc R U . . .
C02C C 0.68541(15) -0.07216(7) 0.22623(7) 0.0292(4) Uani 1 1 d . . . . .
H02F H 0.673729 -0.032106 0.225756 0.035 Uiso 1 1 calc R U . . .
C02D C 0.34919(15) 0.20057(7) 0.25837(7) 0.0304(4) Uani 1 1 d . . . . .
H02G H 0.381517 0.178526 0.227464 0.046 Uiso 1 1 calc R U . . .
H02H H 0.361752 0.236937 0.253903 0.046 Uiso 1 1 calc R U . . .
H02I H 0.269958 0.202344 0.263247 0.046 Uiso 1 1 calc R U . . .
C02F C 0.82157(15) 0.39386(8) 0.77819(7) 0.0301(4) Uani 1 1 d . . . . .
C02G C 0.12817(16) 0.28084(7) 0.11616(7) 0.0314(4) Uani 1 1 d . . . . .
H02J H 0.179564 0.265546 0.085232 0.038 Uiso 1 1 calc R U . . .
C02H C 0.44630(15) 0.18061(7) -0.04566(7) 0.0285(4) Uani 1 1 d . . . . .
H02K H 0.388019 0.201343 -0.019759 0.034 Uiso 1 1 calc R U . . .
C02I C 0.75411(15) 0.16344(7) 0.28020(7) 0.0282(4) Uani 1 1 d . . . . .
H02L H 0.830689 0.161698 0.273598 0.034 Uiso 1 1 calc R U . . .
C02J C 0.29898(16) -0.04448(8) 0.38312(7) 0.0315(4) Uani 1 1 d . . . . .
H02M H 0.276379 -0.078867 0.383708 0.047 Uiso 1 1 calc R U . . .
H02N H 0.245831 -0.018236 0.405586 0.047 Uiso 1 1 calc R U . . .
H02O H 0.371887 -0.049528 0.395644 0.047 Uiso 1 1 calc R U . . .
C02K C 0.56085(17) 0.33982(7) 0.81199(8) 0.0314(4) Uani 1 1 d . . . . .
H02P H 0.514975 0.370902 0.794809 0.038 Uiso 1 1 calc R U . . .
C02L C 0.07553(16) 0.26752(8) 0.61832(8) 0.0336(4) Uani 1 1 d . . . . .
H02Q H -0.002466 0.274674 0.620379 0.040 Uiso 1 1 calc R U . . .
C02M C -0.14810(16) 0.20404(8) 0.12819(8) 0.0339(4) Uani 1 1 d . . . . .
H02R H -0.208982 0.187401 0.131763 0.041 Uiso 1 1 calc R U . . .
C02N C 0.17138(15) 0.50649(8) 0.81950(8) 0.0312(4) Uani 1 1 d . . . . .
H02S H 0.182540 0.493093 0.783505 0.047 Uiso 1 1 calc R U . . .
H02T H 0.110708 0.538391 0.823017 0.047 Uiso 1 1 calc R U . . .
H02U H 0.153558 0.478500 0.842583 0.047 Uiso 1 1 calc R U . . .
C02O C 0.65082(16) 0.30707(7) 0.39996(7) 0.0307(4) Uani 1 1 d . . . . .
H02V H 0.582984 0.302706 0.386278 0.046 Uiso 1 1 calc R U . . .
H02W H 0.701394 0.271864 0.401359 0.046 Uiso 1 1 calc R U . . .
H02X H 0.685431 0.330612 0.377246 0.046 Uiso 1 1 calc R U . . .
C02P C 0.18950(15) -0.01633(8) 0.30736(8) 0.0313(4) Uani 1 1 d . . . . .
H02Y H 0.193559 -0.004873 0.271199 0.047 Uiso 1 1 calc R U . . .
H02Z H 0.136514 0.011107 0.328647 0.047 Uiso 1 1 calc R U . . .
H010 H 0.165822 -0.050435 0.309448 0.047 Uiso 1 1 calc R U . . .
C02Q C 0.49987(16) 0.03045(8) -0.07562(8) 0.0336(4) Uani 1 1 d . . . . .
H015 H 0.555881 0.003628 -0.093556 0.040 Uiso 1 1 calc R U . . .
C02R C 0.45391(17) -0.14709(7) 0.24667(8) 0.0336(4) Uani 1 1 d . . . . .
H016 H 0.440898 -0.180875 0.237142 0.040 Uiso 1 1 calc R U . . .
C02S C 0.85384(16) 0.44764(9) 0.77136(8) 0.0356(4) Uani 1 1 d . . . . .
H017 H 0.784692 0.476041 0.770508 0.043 Uiso 1 1 calc R U . . .
C02T C -0.14284(16) 0.24437(9) 0.16263(8) 0.0373(4) Uani 1 1 d . . . . .
H018 H -0.200725 0.255416 0.189457 0.045 Uiso 1 1 calc R U . . .
C02U C 0.46305(15) 0.25666(8) 0.66208(7) 0.0304(4) Uani 1 1 d . . . . .
H01A H 0.543423 0.249164 0.660862 0.046 Uiso 1 1 calc R U . . .
H01B H 0.433487 0.240105 0.692810 0.046 Uiso 1 1 calc R U . . .
H01C H 0.433474 0.295613 0.663869 0.046 Uiso 1 1 calc R U . . .
C02V C 0.73055(15) 0.33498(8) 0.47731(8) 0.0314(4) Uani 1 1 d . . . . .
H01F H 0.772710 0.298484 0.482776 0.047 Uiso 1 1 calc R U . . .
H01H H 0.713386 0.354780 0.510530 0.047 Uiso 1 1 calc R U . . .
H01I H 0.774057 0.353500 0.453145 0.047 Uiso 1 1 calc R U . . .
C02W C 0.60679(17) 0.17634(8) 0.43335(8) 0.0348(4) Uani 1 1 d . . . . .
H01K H 0.566852 0.206795 0.416816 0.042 Uiso 1 1 calc R U . . .
C02X C 0.71974(18) 0.16126(8) 0.42342(8) 0.0364(4) Uani 1 1 d . . . . .
H01M H 0.757478 0.180858 0.399596 0.044 Uiso 1 1 calc R U . . .
C02Y C 0.76239(18) 0.29446(8) 0.78776(8) 0.0369(4) Uani 1 1 d . . . . .
H01P H 0.743598 0.260421 0.790288 0.044 Uiso 1 1 calc R U . . .
C02Z C 0.90014(17) 0.34583(9) 0.76913(8) 0.0398(5) Uani 1 1 d . . . . .
H01T H 0.974633 0.346753 0.759234 0.048 Uiso 1 1 calc R U . . .
C030 C 0.13417(16) 0.04726(8) -0.04652(8) 0.0333(4) Uani 1 1 d . . . . .
H03A H 0.121358 0.084081 -0.059392 0.050 Uiso 1 1 calc R U . . .
H03B H 0.064362 0.039828 -0.031596 0.050 Uiso 1 1 calc R U . . .
H03C H 0.165277 0.021899 -0.075270 0.050 Uiso 1 1 calc R U . . .
C031 C 0.02121(17) 0.29123(9) 0.50410(8) 0.0377(4) Uani 1 1 d . . . . .
H03D H -0.018810 0.314061 0.478497 0.057 Uiso 1 1 calc R U . . .
H03E H -0.029419 0.273650 0.525124 0.057 Uiso 1 1 calc R U . . .
H03F H 0.080415 0.263850 0.486128 0.057 Uiso 1 1 calc R U . . .
C032 C 0.20344(16) 0.50214(8) 0.52265(8) 0.0351(4) Uani 1 1 d . . . . .
H03G H 0.217469 0.536055 0.508937 0.053 Uiso 1 1 calc R U . . .
H03H H 0.245394 0.491886 0.552593 0.053 Uiso 1 1 calc R U . . .
H03I H 0.124779 0.506648 0.533413 0.053 Uiso 1 1 calc R U . . .
C033 C 0.47837(18) 0.17269(8) 0.60886(8) 0.0391(5) Uani 1 1 d . . . . .
H03J H 0.451779 0.157784 0.579006 0.059 Uiso 1 1 calc R U . . .
H03K H 0.455525 0.155453 0.640606 0.059 Uiso 1 1 calc R U . . .
H03L H 0.558801 0.166034 0.604171 0.059 Uiso 1 1 calc R U . . .
C034 C 0.61145(18) 0.60724(9) 0.67448(8) 0.0380(4) Uani 1 1 d . . . . .
H03M H 0.690639 0.598331 0.663860 0.057 Uiso 1 1 calc R U . . .
H03N H 0.584894 0.646401 0.676335 0.057 Uiso 1 1 calc R U . . .
H03O H 0.572938 0.592077 0.649080 0.057 Uiso 1 1 calc R U . . .
C035 C 0.61003(18) 0.10279(8) 0.49136(8) 0.0368(4) Uani 1 1 d . . . . .
H035 H 0.572036 0.082546 0.514357 0.044 Uiso 1 1 calc R U . . .
C036 C 0.55171(18) 0.14724(8) 0.46730(8) 0.0363(4) Uani 1 1 d . . . . .
H036 H 0.474015 0.157682 0.474129 0.044 Uiso 1 1 calc R U . . .
C037 C 0.13059(17) 0.23430(9) 0.65407(8) 0.0368(4) Uani 1 1 d . . . . .
H037 H 0.090266 0.218458 0.680250 0.044 Uiso 1 1 calc R U . . .
C038 C 0.78927(19) 0.24086(9) 0.65254(10) 0.0453(5) Uani 1 1 d . . . . .
H038 H 0.762225 0.269741 0.676759 0.054 Uiso 1 1 calc R U . . .
C039 C 0.24386(16) 0.22394(8) 0.65202(7) 0.0319(4) Uani 1 1 d . . . . .
H039 H 0.280366 0.201412 0.677233 0.038 Uiso 1 1 calc R U . . .
C03A C -0.43573(17) 0.27792(8) 0.15355(8) 0.0369(4) Uani 1 1 d . . . . .
H03P H -0.403594 0.264843 0.184213 0.044 Uiso 1 1 calc R U . . .
C03B C 0.43323(18) 0.20809(8) -0.09816(8) 0.0375(4) Uani 1 1 d . . . . .
H03Q H 0.490345 0.188813 -0.124146 0.056 Uiso 1 1 calc R U . . .
H03R H 0.440403 0.245371 -0.094916 0.056 Uiso 1 1 calc R U . . .
H03S H 0.360596 0.207649 -0.108977 0.056 Uiso 1 1 calc R U . . .
C03C C 0.23092(18) -0.01534(8) 0.01785(9) 0.0393(5) Uani 1 1 d . . . . .
H03T H 0.160096 -0.021152 0.033261 0.059 Uiso 1 1 calc R U . . .
H03U H 0.282216 -0.018733 0.044620 0.059 Uiso 1 1 calc R U . . .
H03V H 0.260941 -0.042214 -0.009776 0.059 Uiso 1 1 calc R U . . .
C03D C 0.5317(2) 0.28871(8) 0.79261(9) 0.0413(5) Uani 1 1 d . . . . .
H03W H 0.553453 0.283957 0.755250 0.062 Uiso 1 1 calc R U . . .
H03X H 0.452301 0.291759 0.799284 0.062 Uiso 1 1 calc R U . . .
H03Y H 0.570838 0.257647 0.810889 0.062 Uiso 1 1 calc R U . . .
C03E C 0.18958(19) 0.26862(10) 0.16446(9) 0.0427(5) Uani 1 1 d . . . . .
H03Z H 0.217102 0.229688 0.166815 0.064 Uiso 1 1 calc R U . . .
H021 H 0.139544 0.281957 0.195359 0.064 Uiso 1 1 calc R U . . .
H022 H 0.251556 0.286371 0.162227 0.064 Uiso 1 1 calc R U . . .
C03F C -0.49859(18) 0.24898(8) 0.12998(9) 0.0400(5) Uani 1 1 d . . . . .
H023 H -0.508915 0.215880 0.144148 0.048 Uiso 1 1 calc R U . . .
C03G C 0.86146(17) 0.04784(8) 0.32659(8) 0.0372(4) Uani 1 1 d . . . . .
H024 H 0.911225 0.012341 0.321409 0.056 Uiso 1 1 calc R U . . .
H028 H 0.810045 0.047563 0.357511 0.056 Uiso 1 1 calc R U . . .
H030 H 0.904341 0.074943 0.331235 0.056 Uiso 1 1 calc R U . . .
C03H C 0.76036(19) 0.24564(9) 0.60263(10) 0.0453(5) Uani 1 1 d . . . . .
H031 H 0.713536 0.277824 0.592374 0.054 Uiso 1 1 calc R U . . .
C03I C 0.23919(18) 0.14132(8) 0.47685(9) 0.0392(5) Uani 1 1 d . . . . .
H032 H 0.208202 0.171616 0.457405 0.047 Uiso 1 1 calc R U . . .
C03J C 0.87674(17) 0.05850(9) 0.23032(8) 0.0400(5) Uani 1 1 d . . . . .
H033 H 0.835040 0.067927 0.200170 0.060 Uiso 1 1 calc R U . . .
H034 H 0.922122 0.021916 0.225561 0.060 Uiso 1 1 calc R U . . .
H040 H 0.924171 0.083791 0.233846 0.060 Uiso 1 1 calc R U . . .
C03K C 1.05570(17) 0.04028(8) 0.49071(10) 0.0435(5) Uani 1 1 d . . . . .
H041 H 1.093831 0.068265 0.484329 0.052 Uiso 1 1 calc R U . . .
C03L C -0.41880(19) 0.32598(8) 0.13301(8) 0.0402(5) Uani 1 1 d . . . . .
H042 H -0.375218 0.345781 0.149404 0.048 Uiso 1 1 calc R U . . .
C03M C 0.85764(19) 0.19416(10) 0.66773(10) 0.0469(5) Uani 1 1 d . . . . .
H043 H 0.876743 0.190680 0.702418 0.056 Uiso 1 1 calc R U . . .
C03N C -0.03940(19) 0.80831(10) 0.71531(10) 0.0480(5) Uani 1 1 d . . . . .
H044 H -0.047875 0.805517 0.752003 0.058 Uiso 1 1 calc R U . . .
C03O C 0.55843(17) 0.18227(9) -0.02745(8) 0.0362(4) Uani 1 1 d . . . . .
H045 H 0.617019 0.164504 -0.053550 0.054 Uiso 1 1 calc R U . . .
H046 H 0.566870 0.163609 0.005563 0.054 Uiso 1 1 calc R U . . .
H047 H 0.563065 0.219757 -0.022726 0.054 Uiso 1 1 calc R U . . .
C03P C 0.30666(19) 0.09678(9) 0.45128(10) 0.0436(5) Uani 1 1 d . . . . .
H048 H 0.321970 0.096676 0.414630 0.052 Uiso 1 1 calc R U . . .
C03Q C -0.08910(19) 0.09216(8) 0.07876(8) 0.0392(4) Uani 1 1 d . . . . .
H049 H -0.083421 0.063061 0.053336 0.059 Uiso 1 1 calc R U . . .
H04A H -0.162843 0.100235 0.097387 0.059 Uiso 1 1 calc R U . . .
H04B H -0.034187 0.081030 0.103519 0.059 Uiso 1 1 calc R U . . .
C03R C 0.2553(2) 0.54637(10) 0.88884(8) 0.0434(5) Uani 1 1 d . . . . .
H04C H 0.323329 0.554314 0.899132 0.065 Uiso 1 1 calc R U . . .
H04D H 0.230533 0.521132 0.913275 0.065 Uiso 1 1 calc R U . . .
H04E H 0.198426 0.579718 0.889127 0.065 Uiso 1 1 calc R U . . .
C03S C 0.77779(19) 0.11736(9) 0.44839(9) 0.0417(5) Uani 1 1 d . . . . .
H04F H 0.855679 0.107518 0.442331 0.050 Uiso 1 1 calc R U . . .
C03T C 0.2162(2) 0.14252(9) 0.52986(9) 0.0451(5) Uani 1 1 d . . . . .
H04G H 0.170011 0.173298 0.547140 0.054 Uiso 1 1 calc R U . . .
C03U C 0.72298(19) 0.08780(8) 0.48207(8) 0.0406(5) Uani 1 1 d . . . . .
H04H H 0.762873 0.057396 0.498684 0.049 Uiso 1 1 calc R U . . .
C03V C 0.17369(16) 0.47405(10) 0.43338(9) 0.0421(5) Uani 1 1 d . . . . .
H04I H 0.193854 0.505758 0.417342 0.063 Uiso 1 1 calc R U . . .
H04J H 0.094739 0.482314 0.444565 0.063 Uiso 1 1 calc R U . . .
H04K H 0.191001 0.444128 0.408101 0.063 Uiso 1 1 calc R U . . .
C03W C -0.08695(19) 0.85485(9) 0.69219(10) 0.0441(5) Uani 1 1 d . . . . .
H04L H -0.128712 0.884413 0.712854 0.053 Uiso 1 1 calc R U . . .
C03X C -0.0744(2) 0.85892(10) 0.63904(10) 0.0504(6) Uani 1 1 d . . . . .
H04M H -0.108045 0.891243 0.623167 0.061 Uiso 1 1 calc R U . . .
C03Y C -0.4658(2) 0.34473(8) 0.08858(9) 0.0460(5) Uani 1 1 d . . . . .
H04N H -0.453583 0.377337 0.073979 0.055 Uiso 1 1 calc R U . . .
C03Z C 1.03780(18) 0.02315(9) 0.54065(9) 0.0435(5) Uani 1 1 d . . . . .
H04O H 1.064161 0.038938 0.568622 0.052 Uiso 1 1 calc R U . . .
C040 C 0.8980(2) 0.15253(9) 0.63199(11) 0.0502(6) Uani 1 1 d . . . . .
H04P H 0.946194 0.120642 0.641980 0.060 Uiso 1 1 calc R U . . .
C041 C -0.5467(2) 0.26801(10) 0.08572(9) 0.0469(5) Uani 1 1 d . . . . .
H04Q H -0.590512 0.248188 0.069493 0.056 Uiso 1 1 calc R U . . .
C042 C 0.8683(2) 0.15728(9) 0.58173(11) 0.0508(6) Uani 1 1 d . . . . .
H04R H 0.895572 0.128568 0.557342 0.061 Uiso 1 1 calc R U . . .
C043 C 1.01888(17) 0.01724(9) 0.45023(9) 0.0426(5) Uani 1 1 d . . . . .
H04S H 1.032248 0.028974 0.415850 0.051 Uiso 1 1 calc R U . . .
C044 C -0.01952(19) 0.37137(10) 0.56511(9) 0.0461(5) Uani 1 1 d . . . . .
H04T H -0.054149 0.394627 0.538336 0.069 Uiso 1 1 calc R U . . .
H04U H 0.013055 0.392518 0.588152 0.069 Uiso 1 1 calc R U . . .
H04V H -0.075045 0.356124 0.585331 0.069 Uiso 1 1 calc R U . . .
C045 C 0.87051(19) 0.29682(9) 0.77445(9) 0.0432(5) Uani 1 1 d . . . . .
H04W H 0.925203 0.264449 0.768865 0.052 Uiso 1 1 calc R U . . .
C046 C 0.76940(19) -0.09265(11) 0.26394(9) 0.0467(5) Uani 1 1 d . . . . .
H04X H 0.782860 -0.131944 0.265172 0.070 Uiso 1 1 calc R U . . .
H04Y H 0.741627 -0.077279 0.298559 0.070 Uiso 1 1 calc R U . . .
H04Z H 0.838215 -0.082011 0.252546 0.070 Uiso 1 1 calc R U . . .
C047 C -0.0840(2) 0.64954(10) 0.63384(11) 0.0535(6) Uani 1 1 d . . . . .
H050 H -0.128937 0.673776 0.612601 0.064 Uiso 1 1 calc R U . . .
C048 C 0.9121(2) 0.46044(11) 0.81765(10) 0.0508(6) Uani 1 1 d . . . . .
H051 H 0.980871 0.433452 0.819181 0.076 Uiso 1 1 calc R U . . .
H052 H 0.864349 0.459920 0.849807 0.076 Uiso 1 1 calc R U . . .
H053 H 0.928290 0.496143 0.813535 0.076 Uiso 1 1 calc R U . . .
C049 C 0.3514(2) 0.05274(9) 0.47905(10) 0.0479(6) Uani 1 1 d . . . . .
H054 H 0.397985 0.022166 0.461591 0.057 Uiso 1 1 calc R U . . .
C04A C -0.1053(2) 0.65306(11) 0.68737(11) 0.0532(6) Uani 1 1 d . . . . .
H055 H -0.164635 0.679844 0.703018 0.064 Uiso 1 1 calc R U . . .
C04B C -0.1226(2) 0.36738(10) -0.00237(9) 0.0492(5) Uani 1 1 d . . . . .
H056 H -0.087675 0.391195 0.014271 0.059 Uiso 1 1 calc R U . . .
C04C C 0.5290(2) 0.34695(10) 0.87048(9) 0.0463(5) Uani 1 1 d . . . . .
H057 H 0.543300 0.380942 0.882345 0.070 Uiso 1 1 calc R U . . .
H058 H 0.572603 0.317054 0.888571 0.070 Uiso 1 1 calc R U . . .
H059 H 0.450661 0.347433 0.877997 0.070 Uiso 1 1 calc R U . . .
C04D C -0.1780(2) 0.33459(10) 0.02675(9) 0.0489(6) Uani 1 1 d . . . . .
H05A H -0.180602 0.335715 0.063534 0.059 Uiso 1 1 calc R U . . .
C04E C 0.7994(2) 0.20354(9) 0.56717(10) 0.0475(5) Uani 1 1 d . . . . .
H05B H 0.778464 0.206707 0.532780 0.057 Uiso 1 1 calc R U . . .
C04F C -0.2293(2) 0.30033(9) 0.00290(10) 0.0512(6) Uani 1 1 d . . . . .
H05C H -0.268182 0.278245 0.023141 0.061 Uiso 1 1 calc R U . . .
C04G C -0.5307(2) 0.31636(10) 0.06507(9) 0.0509(6) Uani 1 1 d . . . . .
H05D H -0.564267 0.329898 0.034887 0.061 Uiso 1 1 calc R U . . .
C04H C 0.2313(2) -0.08781(11) 0.16756(9) 0.0497(5) Uani 1 1 d . . . . .
H05E H 0.292903 -0.075792 0.177611 0.060 Uiso 1 1 calc R U . . .
C04I C 0.0678(2) 0.57548(10) 0.64188(10) 0.0515(6) Uani 1 1 d . . . . .
H05F H 0.127481 0.548774 0.626369 0.062 Uiso 1 1 calc R U . . .
C04J C 0.3291(2) 0.05279(9) 0.53153(11) 0.0532(6) Uani 1 1 d . . . . .
H05G H 0.359503 0.022013 0.550496 0.064 Uiso 1 1 calc R U . . .
C04K C 0.0030(2) 0.61045(10) 0.61146(10) 0.0538(6) Uani 1 1 d . . . . .
H05H H 0.017858 0.607946 0.574768 0.065 Uiso 1 1 calc R U . . .
C04L C -0.1693(2) 0.33051(11) -0.07989(10) 0.0574(7) Uani 1 1 d . . . . .
H05I H -0.166570 0.328996 -0.116664 0.069 Uiso 1 1 calc R U . . .
C04M C 0.7286(2) -0.09336(11) 0.17146(8) 0.0494(6) Uani 1 1 d . . . . .
H05J H 0.670652 -0.082430 0.148187 0.074 Uiso 1 1 calc R U . . .
H05K H 0.750867 -0.132687 0.171684 0.074 Uiso 1 1 calc R U . . .
H05L H 0.792120 -0.078579 0.159319 0.074 Uiso 1 1 calc R U . . .
C04N C -0.1183(2) 0.36533(11) -0.05599(9) 0.0528(6) Uani 1 1 d . . . . .
H05M H -0.080336 0.387760 -0.076309 0.063 Uiso 1 1 calc R U . . .
C04O C -0.1530(2) 0.15950(9) 0.01205(10) 0.0506(6) Uani 1 1 d . . . . .
H05N H -0.136146 0.190023 -0.007575 0.076 Uiso 1 1 calc R U . . .
H05O H -0.226606 0.170155 0.030618 0.076 Uiso 1 1 calc R U . . .
H05P H -0.150663 0.129505 -0.011900 0.076 Uiso 1 1 calc R U . . .
C04P C 0.1357(2) -0.05140(10) 0.15967(9) 0.0508(6) Uani 1 1 d . . . . .
H05Q H 0.131371 -0.014004 0.163935 0.061 Uiso 1 1 calc R U . . .
C04Q C 0.5645(3) 0.44966(11) 0.98771(9) 0.0616(8) Uani 1 1 d . . . . .
H05R H 0.608397 0.414807 0.979118 0.074 Uiso 1 1 calc R U . . .
C04R C -0.0402(2) 0.61770(11) 0.71772(10) 0.0543(6) Uani 1 1 d . . . . .
H05S H -0.054805 0.619886 0.754432 0.065 Uiso 1 1 calc R U . . .
C04S C 0.0462(2) 0.57907(11) 0.69501(10) 0.0535(6) Uani 1 1 d . . . . .
H05T H 0.091198 0.554757 0.716158 0.064 Uiso 1 1 calc R U . . .
C04T C 0.64471(18) 0.60943(12) 0.76815(9) 0.0477(6) Uani 1 1 d . . . . .
H05U H 0.723977 0.602730 0.757983 0.071 Uiso 1 1 calc R U . . .
H05V H 0.631757 0.593735 0.802129 0.071 Uiso 1 1 calc R U . . .
H05W H 0.613765 0.648273 0.770152 0.071 Uiso 1 1 calc R U . . .
C04U C 0.2369(2) -0.14201(11) 0.16073(11) 0.0554(6) Uani 1 1 d . . . . .
H05X H 0.302870 -0.167368 0.165876 0.066 Uiso 1 1 calc R U . . .
C04V C 1.1709(2) 0.27169(12) 0.79057(12) 0.0588(7) Uani 1 1 d . . . . .
H05Y H 1.160863 0.243189 0.769354 0.071 Uiso 1 1 calc R U . . .
C04W C 0.9247(2) 0.45016(13) 0.72090(10) 0.0577(7) Uani 1 1 d . . . . .
H05Z H 0.886149 0.442247 0.691682 0.087 Uiso 1 1 calc R U . . .
H060 H 0.994478 0.423622 0.721223 0.087 Uiso 1 1 calc R U . . .
H061 H 0.939224 0.486226 0.717228 0.087 Uiso 1 1 calc R U . . .
C04X C 0.2620(3) 0.09772(10) 0.55771(10) 0.0552(6) Uani 1 1 d . . . . .
H062 H 0.247641 0.097721 0.594404 0.066 Uiso 1 1 calc R U . . .
C04Y C 0.0519(2) -0.12309(11) 0.13891(11) 0.0554(6) Uani 1 1 d . . . . .
H063 H -0.010018 -0.135000 0.129080 0.066 Uiso 1 1 calc R U . . .
C04Z C -0.2241(2) 0.29815(11) -0.05034(11) 0.0588(7) Uani 1 1 d . . . . .
H064 H -0.258573 0.274079 -0.066844 0.071 Uiso 1 1 calc R U . . .
C050 C 0.0460(2) -0.06893(11) 0.14561(11) 0.0579(7) Uani 1 1 d . . . . .
H065 H -0.020101 -0.043603 0.140521 0.069 Uiso 1 1 calc R U . . .
C051 C 1.1412(2) 0.27217(13) 0.84299(12) 0.0631(8) Uani 1 1 d . . . . .
H066 H 1.109437 0.244405 0.857755 0.076 Uiso 1 1 calc R U . . .
C052 C -0.0138(2) 0.81672(14) 0.60888(11) 0.0629(8) Uani 1 1 d . . . . .
H067 H -0.004771 0.819970 0.572242 0.076 Uiso 1 1 calc R U . . .
C053 C 0.0917(2) 0.34172(9) 0.10958(12) 0.0560(6) Uani 1 1 d . . . . .
H068 H 0.156043 0.357742 0.107766 0.084 Uiso 1 1 calc R U . . .
H069 H 0.039996 0.357357 0.139236 0.084 Uiso 1 1 calc R U . . .
H06A H 0.055614 0.349011 0.077513 0.084 Uiso 1 1 calc R U . . .
C054 C 0.1468(2) -0.15974(10) 0.14640(10) 0.0541(6) Uani 1 1 d . . . . .
H06B H 0.150952 -0.197094 0.141812 0.065 Uiso 1 1 calc R U . . .
C055 C 1.2149(2) 0.31215(12) 0.76857(12) 0.0604(7) Uani 1 1 d . . . . .
H06C H 1.234565 0.311921 0.732196 0.072 Uiso 1 1 calc R U . . .
C056 C 1.1573(2) 0.31262(12) 0.87428(12) 0.0661(8) Uani 1 1 d . . . . .
H06D H 1.137118 0.312701 0.910593 0.079 Uiso 1 1 calc R U . . .
C057 C 0.0208(2) 0.76557(11) 0.68519(15) 0.0650(9) Uani 1 1 d . . . . .
H06E H 0.053411 0.733141 0.701186 0.078 Uiso 1 1 calc R U . . .
C058 C 0.4519(3) 0.45771(12) 0.99333(10) 0.0664(8) Uani 1 1 d . . . . .
H06F H 0.418449 0.428330 0.988805 0.080 Uiso 1 1 calc R U . . .
C059 C 0.0340(2) 0.76952(13) 0.63167(15) 0.0699(10) Uani 1 1 d . . . . .
H06G H 0.075647 0.739997 0.610915 0.084 Uiso 1 1 calc R U . . .
C05A C 1.2303(2) 0.35273(12) 0.79933(14) 0.0704(9) Uani 1 1 d . . . . .
H06H H 1.260046 0.380964 0.784158 0.084 Uiso 1 1 calc R U . . .
C05B C 0.6136(3) 0.49124(12) 0.99435(10) 0.0612(7) Uani 1 1 d . . . . .
H06I H 0.691471 0.485650 0.990664 0.073 Uiso 1 1 calc R U . . .
C05C C 1.2027(3) 0.35303(12) 0.85272(14) 0.0713(9) Uani 1 1 d . . . . .
H06J H 1.215150 0.380849 0.874098 0.086 Uiso 1 1 calc R U . . .
C05D C -0.0582(5) 0.51815(19) -0.04127(17) 0.0972(14) Uani 1 1 d . . . . .
H06K H -0.098504 0.530986 -0.069765 0.117 Uiso 1 1 calc R U . . .
C05E C 0.0264(4) 0.47497(19) -0.04716(14) 0.0871(12) Uani 1 1 d . . . . .
H06L H 0.045058 0.457183 -0.080042 0.105 Uiso 1 1 calc R U . . .
C05F C 0.0857(4) 0.45630(19) -0.0069(2) 0.1034(14) Uani 1 1 d . . . . .
H06M H 0.145585 0.425951 -0.011778 0.124 Uiso 1 1 calc R U . . .
S1_1 S 0.53577(3) 0.37378(2) 0.59178(2) 0.02160(8) Uani 1 1 d . U . . .
C2_1 C 0.57989(14) 0.40002(6) 0.64220(6) 0.0214(3) Uani 1 1 d . U . . .
S3_1 S 0.70211(3) 0.40273(2) 0.66027(2) 0.02868(9) Uani 1 1 d . U . . .
S1_2 S 0.20215(4) 0.41391(2) 0.64598(2) 0.03133(10) Uani 1 1 d . U . . .
C2_2 C 0.32308(14) 0.42181(7) 0.66143(6) 0.0234(3) Uani 1 1 d . U . . .
S3_2 S 0.36730(3) 0.45055(2) 0.71053(2) 0.02781(9) Uani 1 1 d . U . . .
S1_3 S 0.42681(3) 0.12285(2) 0.09031(2) 0.02285(8) Uani 1 1 d . U . . .
C2_3 C 0.49689(13) 0.09719(6) 0.13941(6) 0.0213(3) Uani 1 1 d . U . . .
S3_3 S 0.62558(4) 0.09070(2) 0.15418(2) 0.03096(10) Uani 1 1 d . U . . .
S1_4 S 0.32644(3) 0.05903(2) 0.21492(2) 0.02690(9) Uani 1 1 d . U . . .
C2_4 C 0.25470(14) 0.08939(7) 0.16815(6) 0.0239(3) Uani 1 1 d . U . . .
S3_4 S 0.12215(4) 0.10453(2) 0.15862(2) 0.03477(11) Uani 1 1 d . 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 C2_4 1.8101(16) . ?
Ni01 C00Q 1.9447(16) . ?
Ni01 S1_3 2.1552(5) . ?
Ni01 S3_4 2.1758(5) . ?
Ni02 C2_2 1.8092(17) . ?
Ni02 C00O 1.9365(16) . ?
Ni02 S1_1 2.1509(5) . ?
Ni02 S1_2 2.1800(5) . ?
Ni03 C2_1 1.8167(16) . ?
Ni03 C00N 1.9499(16) . ?
Ni03 S3_2 2.1533(5) . ?
Ni03 S3_1 2.1820(5) . ?
Ni04 C2_3 1.8147(16) . ?
Ni04 C00L 1.9343(16) . ?
Ni04 S1_4 2.1440(5) . ?
Ni04 S3_3 2.1770(5) . ?
N00D C00O 1.360(2) . ?
N00D C00U 1.387(2) . ?
N00D C00M 1.4515(19) . ?
N00E C00Q 1.365(2) . ?
N00E C01D 1.387(2) . ?
N00E C015 1.444(2) . ?
N00F C00L 1.366(2) . ?
N00F C011 1.388(2) . ?
N00F C00X 1.4474(19) . ?
N00G C00O 1.3672(19) . ?
N00G C00W 1.384(2) . ?
N00G C00T 1.448(2) . ?
N00H C00N 1.363(2) . ?
N00H C019 1.385(2) . ?
N00H C00R 1.447(2) . ?
N00I C00N 1.365(2) . ?
N00I C00Y 1.382(2) . ?
N00I C01P 1.440(2) . ?
N00J C00L 1.365(2) . ?
N00J C00Z 1.384(2) . ?
N00J C00S 1.4482(19) . ?
N00K C00Q 1.366(2) . ?
N00K C01E 1.388(2) . ?
N00K C01M 1.449(2) . ?
C00M C017 1.402(2) . ?
C00M C00V 1.404(2) . ?
C00P C00S 1.399(2) . ?
C00P C026 1.400(2) . ?
C00P C01R 1.518(2) . ?
C00R C016 1.400(2) . ?
C00R C022 1.403(2) . ?
C00S C01H 1.406(2) . ?
C00T C01F 1.396(2) . ?
C00T C018 1.398(2) . ?
C00U C00W 1.351(2) . ?
C00U H00U 0.9500 . ?
C00V C013 1.396(2) . ?
C00V C012 1.520(2) . ?
C00W H00W 0.9500 . ?
C00X C010 1.395(2) . ?
C00X C01B 1.399(2) . ?
C00Y C019 1.341(3) . ?
C00Y H00Y 0.9500 . ?
C00Z C011 1.347(2) . ?
C00Z H00Z 0.9500 . ?
C010 C01Q 1.403(2) . ?
C010 C014 1.519(2) . ?
C011 H011 0.9500 . ?
C012 C02V 1.529(2) . ?
C012 C02O 1.532(2) . ?
C012 H012 1.0000 . ?
C013 C01L 1.387(2) . ?
C013 H013 0.9500 . ?
C014 C024 1.531(2) . ?
C014 C02D 1.533(2) . ?
C014 H014 1.0000 . ?
C015 C01I 1.389(2) . ?
C015 C028 1.405(2) . ?
C016 C01V 1.392(2) . ?
C016 C01G 1.521(2) . ?
C017 C01Z 1.399(2) . ?
C017 C01N 1.521(2) . ?
C018 C039 1.397(2) . ?
C018 C01O 1.515(2) . ?
C019 H019 0.9500 . ?
C01A C01W 1.395(3) . ?
C01A C01M 1.399(2) . ?
C01A C02H 1.520(2) . ?
C01B C02I 1.400(2) . ?
C01B C025 1.526(2) . ?
C01D C01E 1.345(3) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01F C02L 1.399(2) . ?
C01F C01S 1.522(2) . ?
C01G C02N 1.529(3) . ?
C01G C03R 1.531(3) . ?
C01G H01G 1.0000 . ?
C01H C02A 1.395(2) . ?
C01H C02C 1.522(3) . ?
C01I C029 1.400(3) . ?
C01I C02G 1.519(3) . ?
C01J C022 1.522(3) . ?
C01J C034 1.528(3) . ?
C01J C04T 1.533(3) . ?
C01J H01J 1.0000 . ?
C01L C01Z 1.379(3) . ?
C01L H01L 0.9500 . ?
C01M C01T 1.409(2) . ?
C01N C032 1.525(3) . ?
C01N C03V 1.537(3) . ?
C01N H01N 1.0000 . ?
C01O C02U 1.530(3) . ?
C01O C033 1.532(3) . ?
C01O H01O 1.0000 . ?
C01P C02F 1.396(3) . ?
C01P C021 1.404(2) . ?
C01Q C027 1.380(3) . ?
C01Q H01Q 0.9500 . ?
C01R C02J 1.533(2) . ?
C01R C02P 1.537(2) . ?
C01R H01R 1.0000 . ?
C01S C044 1.530(3) . ?
C01S C031 1.533(3) . ?
C01S H01S 1.0000 . ?
C01T C01X 1.389(3) . ?
C01T C020 1.522(2) . ?
C01U C01Y 1.384(3) . ?
C01U C022 1.395(2) . ?
C01U H01U 0.9500 . ?
C01V C01Y 1.383(3) . ?
C01V H01V 0.9500 . ?
C01W C02Q 1.386(3) . ?
C01W H01W 0.9500 . ?
C01X C02Q 1.388(3) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 C030 1.529(3) . ?
C020 C03C 1.530(2) . ?
C020 H020 1.0000 . ?
C021 C02Y 1.396(3) . ?
C021 C02K 1.514(3) . ?
C024 H02A 0.9800 . ?
C024 H02B 0.9800 . ?
C024 H02C 0.9800 . ?
C025 C03J 1.526(3) . ?
C025 C03G 1.528(3) . ?
C025 H025 1.0000 . ?
C026 C02R 1.380(3) . ?
C026 H026 0.9500 . ?
C027 C02I 1.382(3) . ?
C027 H027 0.9500 . ?
C028 C02M 1.400(3) . ?
C028 C02B 1.522(2) . ?
C029 C02T 1.378(3) . ?
C029 H029 0.9500 . ?
C02A C02R 1.382(3) . ?
C02A H02D 0.9500 . ?
C02B C04O 1.521(3) . ?
C02B C03Q 1.522(3) . ?
C02B H02E 1.0000 . ?
C02C C046 1.510(3) . ?
C02C C04M 1.525(3) . ?
C02C H02F 1.0000 . ?
C02D H02G 0.9800 . ?
C02D H02H 0.9800 . ?
C02D H02I 0.9800 . ?
C02F C02Z 1.395(3) . ?
C02F C02S 1.520(3) . ?
C02G C03E 1.525(3) . ?
C02G C053 1.532(3) . ?
C02G H02J 1.0000 . ?
C02H C03B 1.533(3) . ?
C02H C03O 1.534(3) . ?
C02H H02K 1.0000 . ?
C02I H02L 0.9500 . ?
C02J H02M 0.9800 . ?
C02J H02N 0.9800 . ?
C02J H02O 0.9800 . ?
C02K C03D 1.529(2) . ?
C02K C04C 1.530(3) . ?
C02K H02P 1.0000 . ?
C02L C037 1.381(3) . ?
C02L H02Q 0.9500 . ?
C02M C02T 1.380(3) . ?
C02M H02R 0.9500 . ?
C02N H02S 0.9800 . ?
C02N H02T 0.9800 . ?
C02N H02U 0.9800 . ?
C02O H02V 0.9800 . ?
C02O H02W 0.9800 . ?
C02O H02X 0.9800 . ?
C02P H02Y 0.9800 . ?
C02P H02Z 0.9800 . ?
C02P H010 0.9800 . ?
C02Q H015 0.9500 . ?
C02R H016 0.9500 . ?
C02S C04W 1.518(3) . ?
C02S C048 1.533(3) . ?
C02S H017 1.0000 . ?
C02T H018 0.9500 . ?
C02U H01A 0.9800 . ?
C02U H01B 0.9800 . ?
C02U H01C 0.9800 . ?
C02V H01F 0.9800 . ?
C02V H01H 0.9800 . ?
C02V H01I 0.9800 . ?
C02W C02X 1.381(3) . ?
C02W C036 1.382(3) . ?
C02W H01K 0.9500 . ?
C02X C03S 1.387(3) . ?
C02X H01M 0.9500 . ?
C02Y C045 1.381(3) . ?
C02Y H01P 0.9500 . ?
C02Z C045 1.385(3) . ?
C02Z H01T 0.9500 . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C031 H03F 0.9800 . ?
C032 H03G 0.9800 . ?
C032 H03H 0.9800 . ?
C032 H03I 0.9800 . ?
C033 H03J 0.9800 . ?
C033 H03K 0.9800 . ?
C033 H03L 0.9800 . ?
C034 H03M 0.9800 . ?
C034 H03N 0.9800 . ?
C034 H03O 0.9800 . ?
C035 C03U 1.379(3) . ?
C035 C036 1.386(3) . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C037 C039 1.381(3) . ?
C037 H037 0.9500 . ?
C038 C03H 1.372(4) . ?
C038 C03M 1.383(3) . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C03A C03F 1.376(3) . ?
C03A C03L 1.387(3) . ?
C03A H03P 0.9500 . ?
C03B H03Q 0.9800 . ?
C03B H03R 0.9800 . ?
C03B H03S 0.9800 . ?
C03C H03T 0.9800 . ?
C03C H03U 0.9800 . ?
C03C H03V 0.9800 . ?
C03D H03W 0.9800 . ?
C03D H03X 0.9800 . ?
C03D H03Y 0.9800 . ?
C03E H03Z 0.9800 . ?
C03E H021 0.9800 . ?
C03E H022 0.9800 . ?
C03F C041 1.382(3) . ?
C03F H023 0.9500 . ?
C03G H024 0.9800 . ?
C03G H028 0.9800 . ?
C03G H030 0.9800 . ?
C03H C04E 1.387(3) . ?
C03H H031 0.9500 . ?
C03I C03T 1.374(3) . ?
C03I C03P 1.384(3) . ?
C03I H032 0.9500 . ?
C03J H033 0.9800 . ?
C03J H034 0.9800 . ?
C03J H040 0.9800 . ?
C03K C043 1.369(4) . ?
C03K C03Z 1.378(3) . ?
C03K H041 0.9500 . ?
C03L C03Y 1.378(3) . ?
C03L H042 0.9500 . ?
C03M C040 1.385(4) . ?
C03M H043 0.9500 . ?
C03N C03W 1.368(3) . ?
C03N C057 1.376(4) . ?
C03N H044 0.9500 . ?
C03O H045 0.9800 . ?
C03O H046 0.9800 . ?
C03O H047 0.9800 . ?
C03P C049 1.373(3) . ?
C03P H048 0.9500 . ?
C03Q H049 0.9800 . ?
C03Q H04A 0.9800 . ?
C03Q H04B 0.9800 . ?
C03R H04C 0.9800 . ?
C03R H04D 0.9800 . ?
C03R H04E 0.9800 . ?
C03S C03U 1.384(3) . ?
C03S H04F 0.9500 . ?
C03T C04X 1.392(3) . ?
C03T H04G 0.9500 . ?
C03U H04H 0.9500 . ?
C03V H04I 0.9800 . ?
C03V H04J 0.9800 . ?
C03V H04K 0.9800 . ?
C03W C03X 1.376(4) . ?
C03W H04L 0.9500 . ?
C03X C052 1.369(4) . ?
C03X H04M 0.9500 . ?
C03Y C04G 1.384(4) . ?
C03Y H04N 0.9500 . ?
C03Z C043 1.384(3) 2_756 ?
C03Z H04O 0.9500 . ?
C040 C042 1.385(4) . ?
C040 H04P 0.9500 . ?
C041 C04G 1.391(3) . ?
C041 H04Q 0.9500 . ?
C042 C04E 1.373(3) . ?
C042 H04R 0.9500 . ?
C043 H04S 0.9500 . ?
C044 H04T 0.9800 . ?
C044 H04U 0.9800 . ?
C044 H04V 0.9800 . ?
C045 H04W 0.9500 . ?
C046 H04X 0.9800 . ?
C046 H04Y 0.9800 . ?
C046 H04Z 0.9800 . ?
C047 C04K 1.385(4) . ?
C047 C04A 1.385(4) . ?
C047 H050 0.9500 . ?
C048 H051 0.9800 . ?
C048 H052 0.9800 . ?
C048 H053 0.9800 . ?
C049 C04J 1.361(4) . ?
C049 H054 0.9500 . ?
C04A C04R 1.373(4) . ?
C04A H055 0.9500 . ?
C04B C04D 1.381(4) . ?
C04B C04N 1.385(3) . ?
C04B H056 0.9500 . ?
C04C H057 0.9800 . ?
C04C H058 0.9800 . ?
C04C H059 0.9800 . ?
C04D C04F 1.374(4) . ?
C04D H05A 0.9500 . ?
C04E H05B 0.9500 . ?
C04F C04Z 1.374(4) . ?
C04F H05C 0.9500 . ?
C04G H05D 0.9500 . ?
C04H C04P 1.375(4) . ?
C04H C04U 1.380(4) . ?
C04H H05E 0.9500 . ?
C04I C04K 1.367(4) . ?
C04I C04S 1.376(4) . ?
C04I H05F 0.9500 . ?
C04J C04X 1.395(4) . ?
C04J H05G 0.9500 . ?
C04K H05H 0.9500 . ?
C04L C04Z 1.374(4) . ?
C04L C04N 1.384(4) . ?
C04L H05I 0.9500 . ?
C04M H05J 0.9800 . ?
C04M H05K 0.9800 . ?
C04M H05L 0.9800 . ?
C04N H05M 0.9500 . ?
C04O H05N 0.9800 . ?
C04O H05O 0.9800 . ?
C04O H05P 0.9800 . ?
C04P C050 1.378(4) . ?
C04P H05Q 0.9500 . ?
C04Q C05B 1.359(5) . ?
C04Q C058 1.374(5) . ?
C04Q H05R 0.9500 . ?
C04R C04S 1.377(4) . ?
C04R H05S 0.9500 . ?
C04S H05T 0.9500 . ?
C04T H05U 0.9800 . ?
C04T H05V 0.9800 . ?
C04T H05W 0.9800 . ?
C04U C054 1.388(4) . ?
C04U H05X 0.9500 . ?
C04V C051 1.372(4) . ?
C04V C055 1.374(4) . ?
C04V H05Y 0.9500 . ?
C04W H05Z 0.9800 . ?
C04W H060 0.9800 . ?
C04W H061 0.9800 . ?
C04X H062 0.9500 . ?
C04Y C054 1.368(3) . ?
C04Y C050 1.378(4) . ?
C04Y H063 0.9500 . ?
C04Z H064 0.9500 . ?
C050 H065 0.9500 . ?
C051 C056 1.375(5) . ?
C051 H066 0.9500 . ?
C052 C059 1.378(5) . ?
C052 H067 0.9500 . ?
C053 H068 0.9800 . ?
C053 H069 0.9800 . ?
C053 H06A 0.9800 . ?
C054 H06B 0.9500 . ?
C055 C05A 1.367(5) . ?
C055 H06C 0.9500 . ?
C056 C05C 1.377(4) . ?
C056 H06D 0.9500 . ?
C057 C059 1.386(5) . ?
C057 H06E 0.9500 . ?
C058 C05B 1.396(4) 2_667 ?
C058 H06F 0.9500 . ?
C059 H06G 0.9500 . ?
C05A C05C 1.392(5) . ?
C05A H06H 0.9500 . ?
C05B H06I 0.9500 . ?
C05C H06J 0.9500 . ?
C05D C05E 1.345(6) . ?
C05D C05F 1.386(7) 2_565 ?
C05D H06K 0.9500 . ?
C05E C05F 1.360(6) . ?
C05E H06L 0.9500 . ?
C05F H06M 0.9500 . ?
S1_1 C2_1 1.6629(16) . ?
C2_1 S3_1 1.6595(16) . ?
S1_2 C2_2 1.6583(17) . ?
C2_2 S3_2 1.6681(16) . ?
S1_3 C2_3 1.6630(16) . ?
C2_3 S3_3 1.6652(16) . ?
S1_4 C2_4 1.6626(17) . ?
C2_4 S3_4 1.6617(17) . ?

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_4 Ni01 C00Q 159.55(7) . . ?
C2_4 Ni01 S1_3 101.15(5) . . ?
C00Q Ni01 S1_3 99.30(5) . . ?
C2_4 Ni01 S3_4 48.21(5) . . ?
C00Q Ni01 S3_4 111.35(5) . . ?
S1_3 Ni01 S3_4 149.23(2) . . ?
C2_2 Ni02 C00O 161.76(7) . . ?
C2_2 Ni02 S1_1 101.89(6) . . ?
C00O Ni02 S1_1 96.22(5) . . ?
C2_2 Ni02 S1_2 48.03(5) . . ?
C00O Ni02 S1_2 113.78(5) . . ?
S1_1 Ni02 S1_2 149.85(2) . . ?
C2_1 Ni03 C00N 159.26(7) . . ?
C2_1 Ni03 S3_2 101.36(5) . . ?
C00N Ni03 S3_2 98.65(5) . . ?
C2_1 Ni03 S3_1 47.97(5) . . ?
C00N Ni03 S3_1 111.86(5) . . ?
S3_2 Ni03 S3_1 149.33(2) . . ?
C2_3 Ni04 C00L 162.11(7) . . ?
C2_3 Ni04 S1_4 101.63(5) . . ?
C00L Ni04 S1_4 95.09(5) . . ?
C2_3 Ni04 S3_3 48.27(5) . . ?
C00L Ni04 S3_3 114.80(5) . . ?
S1_4 Ni04 S3_3 149.90(2) . . ?
C00O N00D C00U 111.81(13) . . ?
C00O N00D C00M 125.86(13) . . ?
C00U N00D C00M 122.20(13) . . ?
C00Q N00E C01D 111.98(14) . . ?
C00Q N00E C015 124.78(13) . . ?
C01D N00E C015 122.26(14) . . ?
C00L N00F C011 112.09(13) . . ?
C00L N00F C00X 125.11(13) . . ?
C011 N00F C00X 122.18(13) . . ?
C00O N00G C00W 111.58(13) . . ?
C00O N00G C00T 125.34(13) . . ?
C00W N00G C00T 122.69(13) . . ?
C00N N00H C019 111.91(14) . . ?
C00N N00H C00R 125.09(13) . . ?
C019 N00H C00R 122.89(13) . . ?
C00N N00I C00Y 111.94(13) . . ?
C00N N00I C01P 124.95(13) . . ?
C00Y N00I C01P 122.97(14) . . ?
C00L N00J C00Z 111.78(13) . . ?
C00L N00J C00S 126.46(13) . . ?
C00Z N00J C00S 121.58(13) . . ?
C00Q N00K C01E 111.57(14) . . ?
C00Q N00K C01M 126.31(13) . . ?
C01E N00K C01M 121.69(13) . . ?
N00J C00L N00F 102.98(13) . . ?
N00J C00L Ni04 131.84(12) . . ?
N00F C00L Ni04 124.81(11) . . ?
C017 C00M C00V 122.94(14) . . ?
C017 C00M N00D 118.39(14) . . ?
C00V C00M N00D 118.52(14) . . ?
N00H C00N N00I 102.89(13) . . ?
N00H C00N Ni03 132.39(12) . . ?
N00I C00N Ni03 124.62(12) . . ?
N00D C00O N00G 103.45(13) . . ?
N00D C00O Ni02 129.76(11) . . ?
N00G C00O Ni02 126.68(12) . . ?
C00S C00P C026 116.97(16) . . ?
C00S C00P C01R 123.10(14) . . ?
C026 C00P C01R 119.90(16) . . ?
N00E C00Q N00K 103.18(13) . . ?
N00E C00Q Ni01 127.17(12) . . ?
N00K C00Q Ni01 129.65(12) . . ?
C016 C00R C022 123.24(15) . . ?
C016 C00R N00H 118.82(14) . . ?
C022 C00R N00H 117.89(15) . . ?
C00P C00S C01H 123.35(15) . . ?
C00P C00S N00J 118.42(14) . . ?
C01H C00S N00J 118.01(15) . . ?
C01F C00T C018 123.04(15) . . ?
C01F C00T N00G 117.62(14) . . ?
C018 C00T N00G 119.31(15) . . ?
C00W C00U N00D 106.43(14) . . ?
C00W C00U H00U 126.8 . . ?
N00D C00U H00U 126.8 . . ?
C013 C00V C00M 117.21(15) . . ?
C013 C00V C012 119.00(15) . . ?
C00M C00V C012 123.73(14) . . ?
C00U C00W N00G 106.74(14) . . ?
C00U C00W H00W 126.6 . . ?
N00G C00W H00W 126.6 . . ?
C010 C00X C01B 123.74(15) . . ?
C010 C00X N00F 119.32(14) . . ?
C01B C00X N00F 116.89(14) . . ?
C019 C00Y N00I 106.68(15) . . ?
C019 C00Y H00Y 126.7 . . ?
N00I C00Y H00Y 126.7 . . ?
C011 C00Z N00J 107.01(14) . . ?
C011 C00Z H00Z 126.5 . . ?
N00J C00Z H00Z 126.5 . . ?
C00X C010 C01Q 116.53(15) . . ?
C00X C010 C014 123.61(14) . . ?
C01Q C010 C014 119.84(15) . . ?
C00Z C011 N00F 106.14(14) . . ?
C00Z C011 H011 126.9 . . ?
N00F C011 H011 126.9 . . ?
C00V C012 C02V 112.57(14) . . ?
C00V C012 C02O 109.60(14) . . ?
C02V C012 C02O 109.20(15) . . ?
C00V C012 H012 108.5 . . ?
C02V C012 H012 108.5 . . ?
C02O C012 H012 108.5 . . ?
C01L C013 C00V 121.12(16) . . ?
C01L C013 H013 119.4 . . ?
C00V C013 H013 119.4 . . ?
C010 C014 C024 112.42(14) . . ?
C010 C014 C02D 110.57(14) . . ?
C024 C014 C02D 110.33(14) . . ?
C010 C014 H014 107.8 . . ?
C024 C014 H014 107.8 . . ?
C02D C014 H014 107.8 . . ?
C01I C015 C028 123.71(16) . . ?
C01I C015 N00E 119.41(15) . . ?
C028 C015 N00E 116.87(15) . . ?
C01V C016 C00R 117.30(16) . . ?
C01V C016 C01G 119.96(16) . . ?
C00R C016 C01G 122.73(15) . . ?
C01Z C017 C00M 117.12(15) . . ?
C01Z C017 C01N 119.36(15) . . ?
C00M C017 C01N 123.49(14) . . ?
C039 C018 C00T 116.98(16) . . ?
C039 C018 C01O 119.13(15) . . ?
C00T C018 C01O 123.88(15) . . ?
C00Y C019 N00H 106.58(14) . . ?
C00Y C019 H019 126.7 . . ?
N00H C019 H019 126.7 . . ?
C01W C01A C01M 117.14(16) . . ?
C01W C01A C02H 120.03(16) . . ?
C01M C01A C02H 122.83(15) . . ?
C00X C01B C02I 117.09(15) . . ?
C00X C01B C025 122.64(14) . . ?
C02I C01B C025 120.27(15) . . ?
C01E C01D N00E 106.33(14) . . ?
C01E C01D H01D 126.8 . . ?
N00E C01D H01D 126.8 . . ?
C01D C01E N00K 106.94(15) . . ?
C01D C01E H01E 126.5 . . ?
N00K C01E H01E 126.5 . . ?
C00T C01F C02L 117.53(16) . . ?
C00T C01F C01S 123.08(15) . . ?
C02L C01F C01S 119.35(16) . . ?
C016 C01G C02N 112.60(15) . . ?
C016 C01G C03R 110.00(15) . . ?
C02N C01G C03R 109.06(16) . . ?
C016 C01G H01G 108.4 . . ?
C02N C01G H01G 108.4 . . ?
C03R C01G H01G 108.4 . . ?
C02A C01H C00S 116.86(16) . . ?
C02A C01H C02C 120.72(16) . . ?
C00S C01H C02C 122.40(15) . . ?
C015 C01I C029 116.77(17) . . ?
C015 C01I C02G 122.90(16) . . ?
C029 C01I C02G 120.32(16) . . ?
C022 C01J C034 112.98(16) . . ?
C022 C01J C04T 110.86(16) . . ?
C034 C01J C04T 109.64(16) . . ?
C022 C01J H01J 107.7 . . ?
C034 C01J H01J 107.7 . . ?
C04T C01J H01J 107.7 . . ?
C01Z C01L C013 120.32(16) . . ?
C01Z C01L H01L 119.8 . . ?
C013 C01L H01L 119.8 . . ?
C01A C01M C01T 123.13(15) . . ?
C01A C01M N00K 118.43(14) . . ?
C01T C01M N00K 118.28(15) . . ?
C017 C01N C032 111.37(15) . . ?
C017 C01N C03V 110.88(16) . . ?
C032 C01N C03V 109.90(16) . . ?
C017 C01N H01N 108.2 . . ?
C032 C01N H01N 108.2 . . ?
C03V C01N H01N 108.2 . . ?
C018 C01O C02U 110.31(15) . . ?
C018 C01O C033 111.32(16) . . ?
C02U C01O C033 110.26(15) . . ?
C018 C01O H01O 108.3 . . ?
C02U C01O H01O 108.3 . . ?
C033 C01O H01O 108.3 . . ?
C02F C01P C021 123.75(16) . . ?
C02F C01P N00I 117.83(15) . . ?
C021 C01P N00I 118.42(16) . . ?
C027 C01Q C010 121.12(16) . . ?
C027 C01Q H01Q 119.4 . . ?
C010 C01Q H01Q 119.4 . . ?
C00P C01R C02J 110.13(14) . . ?
C00P C01R C02P 112.18(15) . . ?
C02J C01R C02P 109.74(15) . . ?
C00P C01R H01R 108.2 . . ?
C02J C01R H01R 108.2 . . ?
C02P C01R H01R 108.2 . . ?
C01F C01S C044 111.99(16) . . ?
C01F C01S C031 109.97(15) . . ?
C044 C01S C031 110.58(16) . . ?
C01F C01S H01S 108.1 . . ?
C044 C01S H01S 108.1 . . ?
C031 C01S H01S 108.1 . . ?
C01X C01T C01M 117.05(16) . . ?
C01X C01T C020 120.88(15) . . ?
C01M C01T C020 121.97(15) . . ?
C01Y C01U C022 121.24(16) . . ?
C01Y C01U H01U 119.4 . . ?
C022 C01U H01U 119.4 . . ?
C01Y C01V C016 120.95(17) . . ?
C01Y C01V H01V 119.5 . . ?
C016 C01V H01V 119.5 . . ?
C02Q C01W C01A 121.11(17) . . ?
C02Q C01W H01W 119.4 . . ?
C01A C01W H01W 119.4 . . ?
C02Q C01X C01T 121.21(17) . . ?
C02Q C01X H01X 119.4 . . ?
C01T C01X H01X 119.4 . . ?
C01V C01Y C01U 120.45(17) . . ?
C01V C01Y H01Y 119.8 . . ?
C01U C01Y H01Y 119.8 . . ?
C01L C01Z C017 121.27(16) . . ?
C01L C01Z H01Z 119.4 . . ?
C017 C01Z H01Z 119.4 . . ?
C01T C020 C030 109.56(15) . . ?
C01T C020 C03C 113.86(15) . . ?
C030 C020 C03C 110.32(15) . . ?
C01T C020 H020 107.6 . . ?
C030 C020 H020 107.6 . . ?
C03C C020 H020 107.6 . . ?
C02Y C021 C01P 116.35(18) . . ?
C02Y C021 C02K 122.50(17) . . ?
C01P C021 C02K 121.14(16) . . ?
C01U C022 C00R 116.81(16) . . ?
C01U C022 C01J 121.14(16) . . ?
C00R C022 C01J 122.02(15) . . ?
C014 C024 H02A 109.5 . . ?
C014 C024 H02B 109.5 . . ?
H02A C024 H02B 109.5 . . ?
C014 C024 H02C 109.5 . . ?
H02A C024 H02C 109.5 . . ?
H02B C024 H02C 109.5 . . ?
C01B C025 C03J 111.73(16) . . ?
C01B C025 C03G 111.90(15) . . ?
C03J C025 C03G 109.87(16) . . ?
C01B C025 H025 107.7 . . ?
C03J C025 H025 107.7 . . ?
C03G C025 H025 107.7 . . ?
C02R C026 C00P 120.90(17) . . ?
C02R C026 H026 119.6 . . ?
C00P C026 H026 119.6 . . ?
C01Q C027 C02I 120.84(15) . . ?
C01Q C027 H027 119.6 . . ?
C02I C027 H027 119.6 . . ?
C02M C028 C015 116.94(17) . . ?
C02M C028 C02B 120.47(16) . . ?
C015 C028 C02B 122.58(16) . . ?
C02T C029 C01I 121.03(18) . . ?
C02T C029 H029 119.5 . . ?
C01I C029 H029 119.5 . . ?
C02R C02A C01H 121.04(17) . . ?
C02R C02A H02D 119.5 . . ?
C01H C02A H02D 119.5 . . ?
C04O C02B C028 112.41(16) . . ?
C04O C02B C03Q 109.88(17) . . ?
C028 C02B C03Q 112.83(16) . . ?
C04O C02B H02E 107.1 . . ?
C028 C02B H02E 107.1 . . ?
C03Q C02B H02E 107.1 . . ?
C046 C02C C01H 111.06(15) . . ?
C046 C02C C04M 110.66(18) . . ?
C01H C02C C04M 112.33(17) . . ?
C046 C02C H02F 107.5 . . ?
C01H C02C H02F 107.5 . . ?
C04M C02C H02F 107.5 . . ?
C014 C02D H02G 109.5 . . ?
C014 C02D H02H 109.5 . . ?
H02G C02D H02H 109.5 . . ?
C014 C02D H02I 109.5 . . ?
H02G C02D H02I 109.5 . . ?
H02H C02D H02I 109.5 . . ?
C02Z C02F C01P 117.18(18) . . ?
C02Z C02F C02S 120.52(18) . . ?
C01P C02F C02S 122.30(16) . . ?
C01I C02G C03E 110.20(16) . . ?
C01I C02G C053 111.40(17) . . ?
C03E C02G C053 110.31(18) . . ?
C01I C02G H02J 108.3 . . ?
C03E C02G H02J 108.3 . . ?
C053 C02G H02J 108.3 . . ?
C01A C02H C03B 111.07(15) . . ?
C01A C02H C03O 111.76(15) . . ?
C03B C02H C03O 110.16(15) . . ?
C01A C02H H02K 107.9 . . ?
C03B C02H H02K 107.9 . . ?
C03O C02H H02K 107.9 . . ?
C027 C02I C01B 120.55(16) . . ?
C027 C02I H02L 119.7 . . ?
C01B C02I H02L 119.7 . . ?
C01R C02J H02M 109.5 . . ?
C01R C02J H02N 109.5 . . ?
H02M C02J H02N 109.5 . . ?
C01R C02J H02O 109.5 . . ?
H02M C02J H02O 109.5 . . ?
H02N C02J H02O 109.5 . . ?
C021 C02K C03D 112.79(17) . . ?
C021 C02K C04C 112.03(16) . . ?
C03D C02K C04C 109.73(16) . . ?
C021 C02K H02P 107.3 . . ?
C03D C02K H02P 107.3 . . ?
C04C C02K H02P 107.3 . . ?
C037 C02L C01F 120.70(17) . . ?
C037 C02L H02Q 119.6 . . ?
C01F C02L H02Q 119.6 . . ?
C02T C02M C028 120.44(18) . . ?
C02T C02M H02R 119.8 . . ?
C028 C02M H02R 119.8 . . ?
C01G C02N H02S 109.5 . . ?
C01G C02N H02T 109.5 . . ?
H02S C02N H02T 109.5 . . ?
C01G C02N H02U 109.5 . . ?
H02S C02N H02U 109.5 . . ?
H02T C02N H02U 109.5 . . ?
C012 C02O H02V 109.5 . . ?
C012 C02O H02W 109.5 . . ?
H02V C02O H02W 109.5 . . ?
C012 C02O H02X 109.5 . . ?
H02V C02O H02X 109.5 . . ?
H02W C02O H02X 109.5 . . ?
C01R C02P H02Y 109.5 . . ?
C01R C02P H02Z 109.5 . . ?
H02Y C02P H02Z 109.5 . . ?
C01R C02P H010 109.5 . . ?
H02Y C02P H010 109.5 . . ?
H02Z C02P H010 109.5 . . ?
C01W C02Q C01X 120.25(17) . . ?
C01W C02Q H015 119.9 . . ?
C01X C02Q H015 119.9 . . ?
C026 C02R C02A 120.81(16) . . ?
C026 C02R H016 119.6 . . ?
C02A C02R H016 119.6 . . ?
C04W C02S C02F 112.56(19) . . ?
C04W C02S C048 110.39(19) . . ?
C02F C02S C048 110.71(18) . . ?
C04W C02S H017 107.7 . . ?
C02F C02S H017 107.7 . . ?
C048 C02S H017 107.7 . . ?
C029 C02T C02M 121.08(18) . . ?
C029 C02T H018 119.5 . . ?
C02M C02T H018 119.5 . . ?
C01O C02U H01A 109.5 . . ?
C01O C02U H01B 109.5 . . ?
H01A C02U H01B 109.5 . . ?
C01O C02U H01C 109.5 . . ?
H01A C02U H01C 109.5 . . ?
H01B C02U H01C 109.5 . . ?
C012 C02V H01F 109.5 . . ?
C012 C02V H01H 109.5 . . ?
H01F C02V H01H 109.5 . . ?
C012 C02V H01I 109.5 . . ?
H01F C02V H01I 109.5 . . ?
H01H C02V H01I 109.5 . . ?
C02X C02W C036 120.14(18) . . ?
C02X C02W H01K 119.9 . . ?
C036 C02W H01K 119.9 . . ?
C02W C02X C03S 119.7(2) . . ?
C02W C02X H01M 120.2 . . ?
C03S C02X H01M 120.2 . . ?
C045 C02Y C021 121.30(19) . . ?
C045 C02Y H01P 119.4 . . ?
C021 C02Y H01P 119.4 . . ?
C045 C02Z C02F 120.6(2) . . ?
C045 C02Z H01T 119.7 . . ?
C02F C02Z H01T 119.7 . . ?
C020 C030 H03A 109.5 . . ?
C020 C030 H03B 109.5 . . ?
H03A C030 H03B 109.5 . . ?
C020 C030 H03C 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C01S C031 H03D 109.5 . . ?
C01S C031 H03E 109.5 . . ?
H03D C031 H03E 109.5 . . ?
C01S C031 H03F 109.5 . . ?
H03D C031 H03F 109.5 . . ?
H03E C031 H03F 109.5 . . ?
C01N C032 H03G 109.5 . . ?
C01N C032 H03H 109.5 . . ?
H03G C032 H03H 109.5 . . ?
C01N C032 H03I 109.5 . . ?
H03G C032 H03I 109.5 . . ?
H03H C032 H03I 109.5 . . ?
C01O C033 H03J 109.5 . . ?
C01O C033 H03K 109.5 . . ?
H03J C033 H03K 109.5 . . ?
C01O C033 H03L 109.5 . . ?
H03J C033 H03L 109.5 . . ?
H03K C033 H03L 109.5 . . ?
C01J C034 H03M 109.5 . . ?
C01J C034 H03N 109.5 . . ?
H03M C034 H03N 109.5 . . ?
C01J C034 H03O 109.5 . . ?
H03M C034 H03O 109.5 . . ?
H03N C034 H03O 109.5 . . ?
C03U C035 C036 120.3(2) . . ?
C03U C035 H035 119.8 . . ?
C036 C035 H035 119.8 . . ?
C02W C036 C035 119.9(2) . . ?
C02W C036 H036 120.1 . . ?
C035 C036 H036 120.1 . . ?
C02L C037 C039 120.44(17) . . ?
C02L C037 H037 119.8 . . ?
C039 C037 H037 119.8 . . ?
C03H C038 C03M 120.3(2) . . ?
C03H C038 H038 119.8 . . ?
C03M C038 H038 119.8 . . ?
C037 C039 C018 121.29(17) . . ?
C037 C039 H039 119.4 . . ?
C018 C039 H039 119.4 . . ?
C03F C03A C03L 120.7(2) . . ?
C03F C03A H03P 119.7 . . ?
C03L C03A H03P 119.7 . . ?
C02H C03B H03Q 109.5 . . ?
C02H C03B H03R 109.5 . . ?
H03Q C03B H03R 109.5 . . ?
C02H C03B H03S 109.5 . . ?
H03Q C03B H03S 109.5 . . ?
H03R C03B H03S 109.5 . . ?
C020 C03C H03T 109.5 . . ?
C020 C03C H03U 109.5 . . ?
H03T C03C H03U 109.5 . . ?
C020 C03C H03V 109.5 . . ?
H03T C03C H03V 109.5 . . ?
H03U C03C H03V 109.5 . . ?
C02K C03D H03W 109.5 . . ?
C02K C03D H03X 109.5 . . ?
H03W C03D H03X 109.5 . . ?
C02K C03D H03Y 109.5 . . ?
H03W C03D H03Y 109.5 . . ?
H03X C03D H03Y 109.5 . . ?
C02G C03E H03Z 109.5 . . ?
C02G C03E H021 109.5 . . ?
H03Z C03E H021 109.5 . . ?
C02G C03E H022 109.5 . . ?
H03Z C03E H022 109.5 . . ?
H021 C03E H022 109.5 . . ?
C03A C03F C041 120.1(2) . . ?
C03A C03F H023 120.0 . . ?
C041 C03F H023 120.0 . . ?
C025 C03G H024 109.5 . . ?
C025 C03G H028 109.5 . . ?
H024 C03G H028 109.5 . . ?
C025 C03G H030 109.5 . . ?
H024 C03G H030 109.5 . . ?
H028 C03G H030 109.5 . . ?
C038 C03H C04E 120.1(2) . . ?
C038 C03H H031 120.0 . . ?
C04E C03H H031 120.0 . . ?
C03T C03I C03P 121.2(2) . . ?
C03T C03I H032 119.4 . . ?
C03P C03I H032 119.4 . . ?
C025 C03J H033 109.5 . . ?
C025 C03J H034 109.5 . . ?
H033 C03J H034 109.5 . . ?
C025 C03J H040 109.5 . . ?
H033 C03J H040 109.5 . . ?
H034 C03J H040 109.5 . . ?
C043 C03K C03Z 120.4(2) . . ?
C043 C03K H041 119.8 . . ?
C03Z C03K H041 119.8 . . ?
C03Y C03L C03A 119.3(2) . . ?
C03Y C03L H042 120.3 . . ?
C03A C03L H042 120.3 . . ?
C038 C03M C040 119.5(2) . . ?
C038 C03M H043 120.2 . . ?
C040 C03M H043 120.2 . . ?
C03W C03N C057 119.7(3) . . ?
C03W C03N H044 120.1 . . ?
C057 C03N H044 120.1 . . ?
C02H C03O H045 109.5 . . ?
C02H C03O H046 109.5 . . ?
H045 C03O H046 109.5 . . ?
C02H C03O H047 109.5 . . ?
H045 C03O H047 109.5 . . ?
H046 C03O H047 109.5 . . ?
C049 C03P C03I 119.8(2) . . ?
C049 C03P H048 120.1 . . ?
C03I C03P H048 120.1 . . ?
C02B C03Q H049 109.5 . . ?
C02B C03Q H04A 109.5 . . ?
H049 C03Q H04A 109.5 . . ?
C02B C03Q H04B 109.5 . . ?
H049 C03Q H04B 109.5 . . ?
H04A C03Q H04B 109.5 . . ?
C01G C03R H04C 109.5 . . ?
C01G C03R H04D 109.5 . . ?
H04C C03R H04D 109.5 . . ?
C01G C03R H04E 109.5 . . ?
H04C C03R H04E 109.5 . . ?
H04D C03R H04E 109.5 . . ?
C03U C03S C02X 120.4(2) . . ?
C03U C03S H04F 119.8 . . ?
C02X C03S H04F 119.8 . . ?
C03I C03T C04X 118.6(2) . . ?
C03I C03T H04G 120.7 . . ?
C04X C03T H04G 120.7 . . ?
C035 C03U C03S 119.54(19) . . ?
C035 C03U H04H 120.2 . . ?
C03S C03U H04H 120.2 . . ?
C01N C03V H04I 109.5 . . ?
C01N C03V H04J 109.5 . . ?
H04I C03V H04J 109.5 . . ?
C01N C03V H04K 109.5 . . ?
H04I C03V H04K 109.5 . . ?
H04J C03V H04K 109.5 . . ?
C03N C03W C03X 120.1(2) . . ?
C03N C03W H04L 119.9 . . ?
C03X C03W H04L 119.9 . . ?
C052 C03X C03W 120.5(3) . . ?
C052 C03X H04M 119.8 . . ?
C03W C03X H04M 119.8 . . ?
C03L C03Y C04G 120.4(2) . . ?
C03L C03Y H04N 119.8 . . ?
C04G C03Y H04N 119.8 . . ?
C03K C03Z C043 119.5(2) . 2_756 ?
C03K C03Z H04O 120.2 . . ?
C043 C03Z H04O 120.2 2_756 . ?
C042 C040 C03M 120.1(2) . . ?
C042 C040 H04P 119.9 . . ?
C03M C040 H04P 119.9 . . ?
C03F C041 C04G 119.6(2) . . ?
C03F C041 H04Q 120.2 . . ?
C04G C041 H04Q 120.2 . . ?
C04E C042 C040 119.9(2) . . ?
C04E C042 H04R 120.0 . . ?
C040 C042 H04R 120.0 . . ?
C03K C043 C03Z 120.1(2) . 2_756 ?
C03K C043 H04S 120.0 . . ?
C03Z C043 H04S 120.0 2_756 . ?
C01S C044 H04T 109.5 . . ?
C01S C044 H04U 109.5 . . ?
H04T C044 H04U 109.5 . . ?
C01S C044 H04V 109.5 . . ?
H04T C044 H04V 109.5 . . ?
H04U C044 H04V 109.5 . . ?
C02Y C045 C02Z 120.77(18) . . ?
C02Y C045 H04W 119.6 . . ?
C02Z C045 H04W 119.6 . . ?
C02C C046 H04X 109.5 . . ?
C02C C046 H04Y 109.5 . . ?
H04X C046 H04Y 109.5 . . ?
C02C C046 H04Z 109.5 . . ?
H04X C046 H04Z 109.5 . . ?
H04Y C046 H04Z 109.5 . . ?
C04K C047 C04A 119.6(2) . . ?
C04K C047 H050 120.2 . . ?
C04A C047 H050 120.2 . . ?
C02S C048 H051 109.5 . . ?
C02S C048 H052 109.5 . . ?
H051 C048 H052 109.5 . . ?
C02S C048 H053 109.5 . . ?
H051 C048 H053 109.5 . . ?
H052 C048 H053 109.5 . . ?
C04J C049 C03P 120.1(2) . . ?
C04J C049 H054 119.9 . . ?
C03P C049 H054 119.9 . . ?
C04R C04A C047 119.8(2) . . ?
C04R C04A H055 120.1 . . ?
C047 C04A H055 120.1 . . ?
C04D C04B C04N 119.6(2) . . ?
C04D C04B H056 120.2 . . ?
C04N C04B H056 120.2 . . ?
C02K C04C H057 109.5 . . ?
C02K C04C H058 109.5 . . ?
H057 C04C H058 109.5 . . ?
C02K C04C H059 109.5 . . ?
H057 C04C H059 109.5 . . ?
H058 C04C H059 109.5 . . ?
C04F C04D C04B 120.5(2) . . ?
C04F C04D H05A 119.8 . . ?
C04B C04D H05A 119.8 . . ?
C042 C04E C03H 120.0(2) . . ?
C042 C04E H05B 120.0 . . ?
C03H C04E H05B 120.0 . . ?
C04D C04F C04Z 119.7(3) . . ?
C04D C04F H05C 120.1 . . ?
C04Z C04F H05C 120.1 . . ?
C03Y C04G C041 119.9(2) . . ?
C03Y C04G H05D 120.1 . . ?
C041 C04G H05D 120.1 . . ?
C04P C04H C04U 119.3(2) . . ?
C04P C04H H05E 120.3 . . ?
C04U C04H H05E 120.3 . . ?
C04K C04I C04S 119.8(2) . . ?
C04K C04I H05F 120.1 . . ?
C04S C04I H05F 120.1 . . ?
C049 C04J C04X 120.5(2) . . ?
C049 C04J H05G 119.7 . . ?
C04X C04J H05G 119.7 . . ?
C04I C04K C047 120.4(2) . . ?
C04I C04K H05H 119.8 . . ?
C047 C04K H05H 119.8 . . ?
C04Z C04L C04N 119.9(2) . . ?
C04Z C04L H05I 120.1 . . ?
C04N C04L H05I 120.1 . . ?
C02C C04M H05J 109.5 . . ?
C02C C04M H05K 109.5 . . ?
H05J C04M H05K 109.5 . . ?
C02C C04M H05L 109.5 . . ?
H05J C04M H05L 109.5 . . ?
H05K C04M H05L 109.5 . . ?
C04L C04N C04B 119.8(3) . . ?
C04L C04N H05M 120.1 . . ?
C04B C04N H05M 120.1 . . ?
C02B C04O H05N 109.5 . . ?
C02B C04O H05O 109.5 . . ?
H05N C04O H05O 109.5 . . ?
C02B C04O H05P 109.5 . . ?
H05N C04O H05P 109.5 . . ?
H05O C04O H05P 109.5 . . ?
C04H C04P C050 120.3(2) . . ?
C04H C04P H05Q 119.9 . . ?
C050 C04P H05Q 119.9 . . ?
C05B C04Q C058 120.4(3) . . ?
C05B C04Q H05R 119.8 . . ?
C058 C04Q H05R 119.8 . . ?
C04A C04R C04S 120.1(2) . . ?
C04A C04R H05S 120.0 . . ?
C04S C04R H05S 120.0 . . ?
C04I C04S C04R 120.4(3) . . ?
C04I C04S H05T 119.8 . . ?
C04R C04S H05T 119.8 . . ?
C01J C04T H05U 109.5 . . ?
C01J C04T H05V 109.5 . . ?
H05U C04T H05V 109.5 . . ?
C01J C04T H05W 109.5 . . ?
H05U C04T H05W 109.5 . . ?
H05V C04T H05W 109.5 . . ?
C04H C04U C054 120.5(2) . . ?
C04H C04U H05X 119.7 . . ?
C054 C04U H05X 119.7 . . ?
C051 C04V C055 120.4(3) . . ?
C051 C04V H05Y 119.8 . . ?
C055 C04V H05Y 119.8 . . ?
C02S C04W H05Z 109.5 . . ?
C02S C04W H060 109.5 . . ?
H05Z C04W H060 109.5 . . ?
C02S C04W H061 109.5 . . ?
H05Z C04W H061 109.5 . . ?
H060 C04W H061 109.5 . . ?
C03T C04X C04J 119.8(2) . . ?
C03T C04X H062 120.1 . . ?
C04J C04X H062 120.1 . . ?
C054 C04Y C050 120.1(3) . . ?
C054 C04Y H063 119.9 . . ?
C050 C04Y H063 119.9 . . ?
C04L C04Z C04F 120.5(3) . . ?
C04L C04Z H064 119.7 . . ?
C04F C04Z H064 119.7 . . ?
C04Y C050 C04P 120.2(2) . . ?
C04Y C050 H065 119.9 . . ?
C04P C050 H065 119.9 . . ?
C04V C051 C056 120.4(3) . . ?
C04V C051 H066 119.8 . . ?
C056 C051 H066 119.8 . . ?
C03X C052 C059 120.0(3) . . ?
C03X C052 H067 120.0 . . ?
C059 C052 H067 120.0 . . ?
C02G C053 H068 109.5 . . ?
C02G C053 H069 109.5 . . ?
H068 C053 H069 109.5 . . ?
C02G C053 H06A 109.5 . . ?
H068 C053 H06A 109.5 . . ?
H069 C053 H06A 109.5 . . ?
C04Y C054 C04U 119.6(2) . . ?
C04Y C054 H06B 120.2 . . ?
C04U C054 H06B 120.2 . . ?
C05A C055 C04V 119.6(3) . . ?
C05A C055 H06C 120.2 . . ?
C04V C055 H06C 120.2 . . ?
C051 C056 C05C 119.7(3) . . ?
C051 C056 H06D 120.1 . . ?
C05C C056 H06D 120.1 . . ?
C03N C057 C059 120.4(3) . . ?
C03N C057 H06E 119.8 . . ?
C059 C057 H06E 119.8 . . ?
C04Q C058 C05B 120.5(3) . 2_667 ?
C04Q C058 H06F 119.8 . . ?
C05B C058 H06F 119.8 2_667 . ?
C052 C059 C057 119.3(3) . . ?
C052 C059 H06G 120.3 . . ?
C057 C059 H06G 120.3 . . ?
C055 C05A C05C 120.5(3) . . ?
C055 C05A H06H 119.7 . . ?
C05C C05A H06H 119.7 . . ?
C04Q C05B C058 119.1(3) . 2_667 ?
C04Q C05B H06I 120.4 . . ?
C058 C05B H06I 120.4 2_667 . ?
C056 C05C C05A 119.4(3) . . ?
C056 C05C H06J 120.3 . . ?
C05A C05C H06J 120.3 . . ?
C05E C05D C05F 119.2(4) . 2_565 ?
C05E C05D H06K 120.4 . . ?
C05F C05D H06K 120.4 2_565 . ?
C05D C05E C05F 121.2(4) . . ?
C05D C05E H06L 119.4 . . ?
C05F C05E H06L 119.4 . . ?
C05E C05F C05D 119.6(5) . 2_565 ?
C05E C05F H06M 120.2 . . ?
C05D C05F H06M 120.2 2_565 . ?
C2_1 S1_1 Ni02 111.20(6) . . ?
S3_1 C2_1 S1_1 135.16(11) . . ?
S3_1 C2_1 Ni03 77.62(7) . . ?
S1_1 C2_1 Ni03 147.21(11) . . ?
C2_1 S3_1 Ni03 54.41(6) . . ?
C2_2 S1_2 Ni02 54.20(6) . . ?
S1_2 C2_2 S3_2 135.56(11) . . ?
S1_2 C2_2 Ni02 77.77(7) . . ?
S3_2 C2_2 Ni02 146.66(11) . . ?
C2_2 S3_2 Ni03 111.54(6) . . ?
C2_3 S1_3 Ni01 110.85(6) . . ?
S1_3 C2_3 S3_3 135.28(10) . . ?
S1_3 C2_3 Ni04 147.36(10) . . ?
S3_3 C2_3 Ni04 77.32(7) . . ?
C2_3 S3_3 Ni04 54.42(6) . . ?
C2_4 S1_4 Ni04 110.54(6) . . ?
S3_4 C2_4 S1_4 134.52(11) . . ?
S3_4 C2_4 Ni01 77.49(7) . . ?
S1_4 C2_4 Ni01 147.99(11) . . ?
C2_4 S3_4 Ni01 54.31(6) . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.061

