# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_csp-ska-kp2_auto
_database_code_depnum_ccdc_archive 'CCDC 2195349'
loop_
_audit_author_name
_audit_author_address
'Chandra Shekhar Purohit'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;
_audit_creation_date             2023-03-02
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.02.27 svn.rf166f9f3 for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C42 H54 N2 Ni O2 S2)'
_chemical_formula_sum            'C42 H54 N2 Ni O2 S2'
_chemical_formula_weight         741.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   23.7335(11)
_cell_length_b                   13.5133(7)
_cell_length_c                   12.4009(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.156(5)
_cell_angle_gamma                90
_cell_volume                     3946.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11482
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.1660
_cell_measurement_theta_min      3.5740
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow vapour diffusion'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22011
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         3.311
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  25.00   0.50   10.00    --    7.48 -70.00-124.00  158
  2  ω    -16.00  55.00   0.50   10.00    --   -8.10  70.00   6.00  142
  3  ω      1.00  27.00   0.50   10.00    --    7.48 -99.00-150.00   52
  4  ω    -30.00   6.00   0.50   10.00    --   -8.10  77.00 -30.00   72
  5  ω    -11.00  15.00   0.50   10.00    --   -8.10 -77.00 120.00   52
  6  ω    -14.00  16.00   0.50   10.00    --   -8.10  19.00 150.00   60
  7  ω     34.00  61.00   0.50   10.00    --   -8.10  19.00 150.00   54
  8  ω    -23.00   3.00   0.50   10.00    --   -8.10 -57.00   0.00   52
  9  ω    -41.00  11.00   0.50   10.00    --   -8.10 -77.00  90.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.881
_reflns_Friedel_fraction_max     0.835
_reflns_number_gt                7313
_reflns_number_total             8756
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.476(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         8756
_refine_ls_number_restraints     877
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+2.2469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.524(19)
 0.476(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C20A)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C3A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C34A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(S2A)=Sof(S1A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C15A)=Sof(C16A)=
 Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(N1A)=Sof(C2A)=Sof(Ni1A)=Sof(C1A)=Sof(C3A)=Sof(H3A)=Sof(O2A)=
 Sof(O1A)=Sof(N2A)=Sof(C6A)=Sof(C4A)=Sof(C22A)=Sof(C23A)=Sof(C36A)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=
 Sof(C41A)=Sof(C5A)=Sof(H5A)=Sof(C11A)=Sof(C7A)=Sof(C27A)=Sof(C24A)=Sof(H24A)=
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C26A)=Sof(H26A)=Sof(C32A)=Sof(C25A)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C28A)=Sof(C42A)=Sof(H42D)=Sof(H42E)=
 Sof(H42F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=
 Sof(H30E)=Sof(H30F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(S1)=Sof(O2)=Sof(N1)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=
 Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(C28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(Ni1)=Sof(S2)=Sof(O1)=Sof(N2)=Sof(C36)=
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=
 Sof(C41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
6.a Riding coordinates:
 C34(H34A,H34B,H34C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C26(H26),
 C37(H37), C38(H38), C39(H39), C40(H40), C16A(H16A), C17A(H17A), C18A(H18A),
 C19A(H19A), C3A(H3A), C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A), C5A(H5A),
  C24A(H24A), C26A(H26A)
6.c Fitted hexagon refined as free rotating group:
 C15(C16,C17,C18,C19,C20), C15A(C16A,C17A,C18A,C19A,C20A)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C), C42(H42A,H42B,H42C), C21A(H21D,H21E,H21F), C12A(H12D,H12E,H12F),
 C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC), C10A(H10D,H10E,H10F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F),
 C35A(H35D,H35E,H35F), C42A(H42D,H42E,H42F), C29A(H29D,H29E,H29F), C30A(H30D,
 H30E,H30F), C31A(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.4444(3) 0.6857(6) 0.5684(6) 0.0499(19) Uani 0.601(4) 1 d . . P A 1
O2 O 0.4228(3) 0.4703(5) 0.7173(6) 0.0248(16) Uani 0.601(4) 1 d . . P A 1
N1 N 0.4865(3) 0.6276(7) 0.7807(8) 0.0200(17) Uani 0.601(4) 1 d . . P A 1
C1 C 0.5848(4) 0.6158(7) 0.8087(9) 0.018(2) Uani 0.601(4) 1 d . . P A 1
C2 C 0.5357(5) 0.6775(6) 0.8072(13) 0.018(2) Uani 0.601(4) 1 d . . P A 1
C3 C 0.5416(6) 0.7798(8) 0.8241(19) 0.019(2) Uani 0.601(4) 1 d . . P A 1
H3 H 0.508952 0.820595 0.823472 0.023 Uiso 0.601(4) 1 calc R U P A 1
C4 C 0.5948(6) 0.8204(8) 0.8414(16) 0.0139(18) Uani 0.601(4) 1 d . . P A 1
C5 C 0.6431(7) 0.7559(10) 0.8482(19) 0.015(2) Uani 0.601(4) 1 d . . P A 1
H5 H 0.679768 0.784674 0.863866 0.018 Uiso 0.601(4) 1 calc R U P A 1
C6 C 0.6398(5) 0.6544(8) 0.8332(10) 0.0150(18) Uani 0.601(4) 1 d . U P A 1
C7 C 0.6044(6) 0.9331(9) 0.8511(17) 0.0157(16) Uani 0.601(4) 1 d . . P A 1
C8 C 0.6592(8) 0.9673(17) 0.9310(18) 0.035(3) Uani 0.601(4) 1 d . . P A 1
H8A H 0.657211 0.940197 1.003780 0.052 Uiso 0.601(4) 1 calc R U P A 1
H8B H 0.660388 1.039689 0.934801 0.052 Uiso 0.601(4) 1 calc R U P A 1
H8C H 0.693522 0.942790 0.903391 0.052 Uiso 0.601(4) 1 calc R U P A 1
C9 C 0.5534(5) 0.9988(11) 0.8808(10) 0.029(2) Uani 0.601(4) 1 d . . P A 1
H9A H 0.519902 0.987035 0.827728 0.044 Uiso 0.601(4) 1 calc R U P A 1
H9B H 0.563985 1.068816 0.879525 0.044 Uiso 0.601(4) 1 calc R U P A 1
H9C H 0.544717 0.981158 0.953612 0.044 Uiso 0.601(4) 1 calc R U P A 1
C10 C 0.6156(7) 0.9720(15) 0.7336(12) 0.028(2) Uani 0.601(4) 1 d . . P A 1
H10A H 0.648680 0.937833 0.711190 0.043 Uiso 0.601(4) 1 calc R U P A 1
H10B H 0.622866 1.043423 0.736845 0.043 Uiso 0.601(4) 1 calc R U P A 1
H10C H 0.582209 0.958576 0.680842 0.043 Uiso 0.601(4) 1 calc R U P A 1
C11 C 0.6920(5) 0.5861(10) 0.8462(12) 0.0180(19) Uani 0.601(4) 1 d . . P A 1
C12 C 0.6967(6) 0.5320(10) 0.7380(9) 0.030(2) Uani 0.601(4) 1 d . . P A 1
H12A H 0.661981 0.493666 0.716931 0.045 Uiso 0.601(4) 1 calc R U P A 1
H12B H 0.729433 0.487271 0.747111 0.045 Uiso 0.601(4) 1 calc R U P A 1
H12C H 0.701542 0.580641 0.681332 0.045 Uiso 0.601(4) 1 calc R U P A 1
C13 C 0.7471(8) 0.648(2) 0.878(3) 0.028(3) Uani 0.601(4) 1 d . . P A 1
H13A H 0.751633 0.696171 0.820846 0.042 Uiso 0.601(4) 1 calc R U P A 1
H13B H 0.780108 0.603897 0.887796 0.042 Uiso 0.601(4) 1 calc R U P A 1
H13C H 0.744245 0.683265 0.946597 0.042 Uiso 0.601(4) 1 calc R U P A 1
C14 C 0.6863(7) 0.5124(11) 0.9369(9) 0.023(2) Uani 0.601(4) 1 d . . P A 1
H14A H 0.684116 0.548158 1.004960 0.034 Uiso 0.601(4) 1 calc R U P A 1
H14B H 0.719423 0.468447 0.945454 0.034 Uiso 0.601(4) 1 calc R U P A 1
H14C H 0.651752 0.473081 0.918608 0.034 Uiso 0.601(4) 1 calc R U P A 1
C15 C 0.4333(4) 0.6757(9) 0.7750(8) 0.0204(19) Uani 0.601(4) 1 d G . P A 1
C16 C 0.4083(4) 0.6906(8) 0.8692(7) 0.029(2) Uani 0.601(4) 1 d G . P A 1
H16 H 0.427819 0.671861 0.937637 0.035 Uiso 0.601(4) 1 calc R U P A 1
C17 C 0.3546(4) 0.7330(9) 0.8632(7) 0.030(2) Uani 0.601(4) 1 d G . P A 1
H17 H 0.337485 0.743227 0.927583 0.036 Uiso 0.601(4) 1 calc R U P A 1
C18 C 0.3260(4) 0.7605(10) 0.7630(8) 0.026(2) Uani 0.601(4) 1 d G . P A 1
H18 H 0.289311 0.789430 0.758928 0.031 Uiso 0.601(4) 1 calc R U P A 1
C19 C 0.3510(5) 0.7455(12) 0.6688(7) 0.021(2) Uani 0.601(4) 1 d G . P A 1
H19 H 0.331471 0.764268 0.600325 0.025 Uiso 0.601(4) 1 calc R U P A 1
C20 C 0.4047(5) 0.7031(12) 0.6748(7) 0.019(2) Uani 0.601(4) 1 d G U P A 1
C21 C 0.3971(11) 0.737(3) 0.451(2) 0.045(5) Uani 0.601(4) 1 d . . P A 1
H21A H 0.413987 0.725194 0.384079 0.067 Uiso 0.601(4) 1 calc R U P A 1
H21B H 0.392322 0.808164 0.461295 0.067 Uiso 0.601(4) 1 calc R U P A 1
H21C H 0.359969 0.704245 0.446105 0.067 Uiso 0.601(4) 1 calc R U P A 1
C22 C 0.4128(3) 0.3772(6) 0.6918(6) 0.0193(16) Uani 0.601(4) 1 d . . P A 1
C23 C 0.4616(2) 0.3143(5) 0.6971(6) 0.0202(12) Uani 0.601(4) 1 d . . P A 1
C24 C 0.4556(3) 0.2111(5) 0.6778(6) 0.0196(12) Uani 0.601(4) 1 d . . P A 1
H24 H 0.488195 0.169982 0.680226 0.023 Uiso 0.601(4) 1 calc R U P A 1
C25 C 0.4021(3) 0.1713(6) 0.6555(6) 0.0160(15) Uani 0.601(4) 1 d . . P A 1
C26 C 0.3546(6) 0.2358(9) 0.6476(13) 0.018(2) Uani 0.601(4) 1 d . U P A 1
H26 H 0.317968 0.206938 0.631476 0.022 Uiso 0.601(4) 1 calc R U P A 1
C27 C 0.3573(5) 0.3370(10) 0.6615(12) 0.019(2) Uani 0.601(4) 1 d . . P A 1
C28 C 0.3946(6) 0.0598(9) 0.6452(10) 0.022(2) Uani 0.601(4) 1 d . . P A 1
C29 C 0.3941(8) 0.0195(11) 0.7608(12) 0.041(3) Uani 0.601(4) 1 d . . P A 1
H29A H 0.430505 0.034303 0.804285 0.061 Uiso 0.601(4) 1 calc R U P A 1
H29B H 0.388285 -0.052277 0.757824 0.061 Uiso 0.601(4) 1 calc R U P A 1
H29C H 0.363278 0.050772 0.794161 0.061 Uiso 0.601(4) 1 calc R U P A 1
C30 C 0.4434(8) 0.0118(12) 0.5944(16) 0.046(3) Uani 0.601(4) 1 d . . P A 1
H30A H 0.443397 0.036239 0.520022 0.069 Uiso 0.601(4) 1 calc R U P A 1
H30B H 0.438545 -0.060195 0.593205 0.069 Uiso 0.601(4) 1 calc R U P A 1
H30C H 0.479569 0.028720 0.637589 0.069 Uiso 0.601(4) 1 calc R U P A 1
C31 C 0.3405(6) 0.0308(13) 0.5747(11) 0.036(3) Uani 0.601(4) 1 d . . P A 1
H31A H 0.307693 0.054825 0.607844 0.054 Uiso 0.601(4) 1 calc R U P A 1
H31B H 0.338605 -0.041423 0.568228 0.054 Uiso 0.601(4) 1 calc R U P A 1
H31C H 0.340202 0.060202 0.502420 0.054 Uiso 0.601(4) 1 calc R U P A 1
C32 C 0.3059(9) 0.4128(14) 0.649(2) 0.022(2) Uani 0.601(4) 1 d . . P A 1
C33 C 0.3139(11) 0.4864(19) 0.5656(14) 0.026(3) Uani 0.601(4) 1 d . . P A 1
H33A H 0.315853 0.452926 0.496044 0.039 Uiso 0.601(4) 1 calc R U P A 1
H33B H 0.349245 0.522802 0.586680 0.039 Uiso 0.601(4) 1 calc R U P A 1
H33C H 0.281845 0.532701 0.558123 0.039 Uiso 0.601(4) 1 calc R U P A 1
C34 C 0.2498(10) 0.3474(18) 0.608(2) 0.034(4) Uani 0.601(4) 1 d . U P A 1
H34A H 0.216735 0.391371 0.597049 0.051 Uiso 0.601(4) 1 d R U P A 1
H34B H 0.254805 0.314361 0.539889 0.051 Uiso 0.601(4) 1 d R U P A 1
H34C H 0.243735 0.297551 0.663259 0.051 Uiso 0.601(4) 1 d R U P A 1
C35 C 0.2993(7) 0.4585(12) 0.7554(13) 0.027(2) Uani 0.601(4) 1 d . . P A 1
H35A H 0.335141 0.489829 0.785226 0.041 Uiso 0.601(4) 1 calc R U P A 1
H35B H 0.289236 0.407370 0.805601 0.041 Uiso 0.601(4) 1 calc R U P A 1
H35C H 0.269234 0.508545 0.745551 0.041 Uiso 0.601(4) 1 calc R U P A 1
Ni1 Ni 0.49843(4) 0.49653(9) 0.75227(18) 0.0233(4) Uani 0.601(4) 1 d . . P A 1
S2 S 0.55840(9) 0.31151(18) 0.93880(16) 0.0304(6) Uani 0.601(4) 1 d . . P A 1
O1 O 0.57406(19) 0.5224(4) 0.7854(5) 0.0226(11) Uani 0.601(4) 1 d . . P A 1
N2 N 0.5102(2) 0.3652(4) 0.7210(5) 0.0247(12) Uani 0.601(4) 1 d . . P A 1
C36 C 0.5646(3) 0.3167(5) 0.7238(6) 0.0219(12) Uani 0.601(4) 1 d . . P A 1
C37 C 0.5885(4) 0.3012(6) 0.6290(6) 0.0306(14) Uani 0.601(4) 1 d . . P A 1
H37 H 0.568633 0.320936 0.561153 0.037 Uiso 0.601(4) 1 calc R U P A 1
C38 C 0.6406(3) 0.2576(6) 0.6327(6) 0.0323(14) Uani 0.601(4) 1 d . . P A 1
H38 H 0.656389 0.245418 0.567216 0.039 Uiso 0.601(4) 1 calc R U P A 1
C39 C 0.6707(3) 0.2311(5) 0.7319(6) 0.0287(13) Uani 0.601(4) 1 d . . P A 1
H39 H 0.707311 0.202037 0.734499 0.034 Uiso 0.601(4) 1 calc R U P A 1
C40 C 0.6467(3) 0.2475(6) 0.8277(7) 0.0230(14) Uani 0.601(4) 1 d . . P A 1
H40 H 0.667144 0.229321 0.895525 0.028 Uiso 0.601(4) 1 calc R U P A 1
C41 C 0.5932(2) 0.2903(4) 0.8247(5) 0.0191(11) Uani 0.601(4) 1 d . . P A 1
C42 C 0.6061(3) 0.2588(7) 1.0458(6) 0.0405(18) Uani 0.601(4) 1 d . . P A 1
H42A H 0.616292 0.191677 1.025538 0.061 Uiso 0.601(4) 1 calc R U P A 1
H42B H 0.587718 0.256243 1.112317 0.061 Uiso 0.601(4) 1 calc R U P A 1
H42C H 0.640427 0.299536 1.058478 0.061 Uiso 0.601(4) 1 calc R U P A 1
S2A S 0.56217(14) 0.3048(2) 0.5908(3) 0.0428(9) Uani 0.399(4) 1 d . . P A 2
S1A S 0.4448(2) 0.6817(5) 0.5691(5) 0.0116(13) Uani 0.399(4) 1 d . . P A 2
C21A C 0.4037(13) 0.726(4) 0.457(3) 0.031(6) Uani 0.399(4) 1 d . . P A 2
H21D H 0.425719 0.726800 0.395608 0.046 Uiso 0.399(4) 1 calc R U P A 2
H21E H 0.391288 0.793340 0.471789 0.046 Uiso 0.399(4) 1 calc R U P A 2
H21F H 0.370396 0.683274 0.440451 0.046 Uiso 0.399(4) 1 calc R U P A 2
C15A C 0.4280(5) 0.6921(12) 0.7877(11) 0.013(2) Uani 0.399(4) 1 d G . P A 2
C16A C 0.3967(5) 0.7129(11) 0.8725(9) 0.016(2) Uani 0.399(4) 1 d G . P A 2
H16A H 0.411722 0.697377 0.945179 0.020 Uiso 0.399(4) 1 calc R U P A 2
C17A C 0.3434(5) 0.7563(11) 0.8510(10) 0.018(2) Uani 0.399(4) 1 d G . P A 2
H17A H 0.321984 0.770485 0.908934 0.021 Uiso 0.399(4) 1 calc R U P A 2
C18A C 0.3214(6) 0.7789(14) 0.7447(11) 0.017(3) Uani 0.399(4) 1 d G . P A 2
H18A H 0.285004 0.808614 0.729976 0.020 Uiso 0.399(4) 1 calc R U P A 2
C19A C 0.3528(7) 0.7582(18) 0.6599(10) 0.019(3) Uani 0.399(4) 1 d G . P A 2
H19A H 0.337762 0.773636 0.587260 0.022 Uiso 0.399(4) 1 calc R U P A 2
C20A C 0.4061(7) 0.7147(17) 0.6814(10) 0.014(2) Uani 0.399(4) 1 d G U P A 2
N1A N 0.4807(5) 0.6403(10) 0.8098(12) 0.016(2) Uani 0.399(4) 1 d . . P A 2
C2A C 0.5312(7) 0.6955(11) 0.8239(19) 0.016(3) Uani 0.399(4) 1 d . . P A 2
Ni1A Ni 0.49000(6) 0.50661(11) 0.8064(2) 0.0172(4) Uani 0.399(4) 1 d . . P A 2
C1A C 0.5778(5) 0.6261(10) 0.8389(13) 0.014(3) Uani 0.399(4) 1 d . . P A 2
C3A C 0.5380(9) 0.7955(12) 0.831(3) 0.014(3) Uani 0.399(4) 1 d . U P A 2
H3A H 0.505892 0.838097 0.822622 0.016 Uiso 0.399(4) 1 calc R U P A 2
O2A O 0.4155(4) 0.4783(7) 0.7574(8) 0.019(2) Uani 0.399(4) 1 d . . P A 2
O1A O 0.5661(3) 0.5326(5) 0.8379(6) 0.0176(14) Uani 0.399(4) 1 d . . P A 2
N2A N 0.5015(3) 0.3725(5) 0.7955(7) 0.0217(16) Uani 0.399(4) 1 d . . P A 2
C6A C 0.6353(7) 0.6678(12) 0.8526(15) 0.012(2) Uani 0.399(4) 1 d . U P A 2
C4A C 0.5934(11) 0.8350(14) 0.850(3) 0.022(4) Uani 0.399(4) 1 d . . P A 2
C22A C 0.4064(4) 0.3848(8) 0.7340(9) 0.016(2) Uani 0.399(4) 1 d . . P A 2
C23A C 0.4551(4) 0.3219(7) 0.7574(9) 0.0203(18) Uani 0.399(4) 1 d . . P A 2
C36A C 0.5561(4) 0.3254(6) 0.8174(9) 0.0277(17) Uani 0.399(4) 1 d . . P A 2
C37A C 0.5802(6) 0.3121(10) 0.9214(14) 0.036(2) Uani 0.399(4) 1 d . . P A 2
H37A H 0.559764 0.333413 0.978332 0.043 Uiso 0.399(4) 1 calc R U P A 2
C38A C 0.6332(4) 0.2692(7) 0.9493(11) 0.040(2) Uani 0.399(4) 1 d . . P A 2
H38A H 0.648333 0.259987 1.023224 0.048 Uiso 0.399(4) 1 calc R U P A 2
C39A C 0.6622(5) 0.2412(11) 0.8689(15) 0.043(3) Uani 0.399(4) 1 d . . P A 2
H39A H 0.698505 0.211928 0.886751 0.051 Uiso 0.399(4) 1 calc R U P A 2
C40A C 0.6416(5) 0.2531(9) 0.7620(15) 0.041(2) Uani 0.399(4) 1 d . . P A 2
H40A H 0.663361 0.232709 0.706707 0.049 Uiso 0.399(4) 1 calc R U P A 2
C41A C 0.5868(5) 0.2966(9) 0.7344(12) 0.037(2) Uani 0.399(4) 1 d . . P A 2
C5A C 0.6388(11) 0.7679(16) 0.853(3) 0.017(4) Uani 0.399(4) 1 d . . P A 2
H5A H 0.675822 0.795537 0.857055 0.020 Uiso 0.399(4) 1 calc R U P A 2
C11A C 0.6855(8) 0.5965(15) 0.8635(19) 0.018(3) Uani 0.399(4) 1 d . . P A 2
C7A C 0.6045(14) 0.9460(17) 0.851(3) 0.032(3) Uani 0.399(4) 1 d . . P A 2
C27A C 0.3545(7) 0.3465(13) 0.6847(18) 0.013(3) Uani 0.399(4) 1 d . . P A 2
C24A C 0.4501(4) 0.2181(7) 0.7352(10) 0.024(2) Uani 0.399(4) 1 d . . P A 2
H24A H 0.482039 0.175778 0.750191 0.029 Uiso 0.399(4) 1 calc R U P A 2
C12A C 0.6860(8) 0.5316(14) 0.7644(14) 0.023(3) Uani 0.399(4) 1 d . . P A 2
H12D H 0.652041 0.489679 0.755898 0.035 Uiso 0.399(4) 1 calc R U P A 2
H12E H 0.719996 0.489732 0.773392 0.035 Uiso 0.399(4) 1 calc R U P A 2
H12F H 0.686339 0.573182 0.699795 0.035 Uiso 0.399(4) 1 calc R U P A 2
C13A C 0.7419(12) 0.648(3) 0.879(5) 0.026(5) Uani 0.399(4) 1 d . . P A 2
H13D H 0.746308 0.687107 0.813807 0.039 Uiso 0.399(4) 1 calc R U P A 2
H13E H 0.772277 0.598242 0.889602 0.039 Uiso 0.399(4) 1 calc R U P A 2
H13F H 0.744053 0.691219 0.942170 0.039 Uiso 0.399(4) 1 calc R U P A 2
C14A C 0.6831(11) 0.5298(17) 0.9654(14) 0.026(4) Uani 0.399(4) 1 d . . P A 2
H14D H 0.688995 0.570562 1.031206 0.039 Uiso 0.399(4) 1 calc R U P A 2
H14E H 0.712901 0.479310 0.968310 0.039 Uiso 0.399(4) 1 calc R U P A 2
H14F H 0.645896 0.497491 0.960803 0.039 Uiso 0.399(4) 1 calc R U P A 2
C8A C 0.6552(13) 0.959(2) 0.921(3) 0.037(4) Uani 0.399(4) 1 d . . P A 2
H8AA H 0.651787 0.927609 0.991068 0.056 Uiso 0.399(4) 1 calc R U P A 2
H8AB H 0.662789 1.029626 0.931570 0.056 Uiso 0.399(4) 1 calc R U P A 2
H8AC H 0.686513 0.928090 0.888419 0.056 Uiso 0.399(4) 1 calc R U P A 2
C9A C 0.5578(10) 0.9801(18) 0.9117(19) 0.045(4) Uani 0.399(4) 1 d . . P A 2
H9AA H 0.521168 0.964360 0.869573 0.068 Uiso 0.399(4) 1 calc R U P A 2
H9AB H 0.560739 1.051816 0.922882 0.068 Uiso 0.399(4) 1 calc R U P A 2
H9AC H 0.560626 0.946687 0.982269 0.068 Uiso 0.399(4) 1 calc R U P A 2
C10A C 0.6023(12) 0.978(2) 0.740(2) 0.044(5) Uani 0.399(4) 1 d . . P A 2
H10D H 0.636696 0.955771 0.710839 0.066 Uiso 0.399(4) 1 calc R U P A 2
H10E H 0.599803 1.050007 0.736693 0.066 Uiso 0.399(4) 1 calc R U P A 2
H10F H 0.568871 0.948753 0.697233 0.066 Uiso 0.399(4) 1 calc R U P A 2
C26A C 0.3522(9) 0.2467(14) 0.6667(19) 0.016(3) Uani 0.399(4) 1 d . U P A 2
H26A H 0.317202 0.219148 0.635139 0.019 Uiso 0.399(4) 1 calc R U P A 2
C32A C 0.3032(13) 0.403(2) 0.647(3) 0.016(2) Uani 0.399(4) 1 d . . P A 2
C25A C 0.3994(5) 0.1813(9) 0.6927(10) 0.018(2) Uani 0.399(4) 1 d . . P A 2
C33A C 0.3187(16) 0.480(3) 0.552(2) 0.022(4) Uani 0.399(4) 1 d . U P A 2
H33D H 0.350271 0.522378 0.581833 0.033 Uiso 0.399(4) 1 calc R U P A 2
H33E H 0.285390 0.520626 0.528018 0.033 Uiso 0.399(4) 1 calc R U P A 2
H33F H 0.329534 0.442058 0.490618 0.033 Uiso 0.399(4) 1 calc R U P A 2
C34A C 0.2525(13) 0.356(2) 0.606(3) 0.018(3) Uani 0.399(4) 1 d . U P A 2
H34D H 0.258514 0.317530 0.541112 0.027 Uiso 0.399(4) 1 calc R U P A 2
H34E H 0.223077 0.405892 0.586085 0.027 Uiso 0.399(4) 1 calc R U P A 2
H34F H 0.240411 0.311598 0.661015 0.027 Uiso 0.399(4) 1 calc R U P A 2
C35A C 0.2870(9) 0.4734(17) 0.7468(18) 0.022(3) Uani 0.399(4) 1 d . . P A 2
H35D H 0.276750 0.431740 0.806026 0.033 Uiso 0.399(4) 1 calc R U P A 2
H35E H 0.254787 0.515927 0.720177 0.033 Uiso 0.399(4) 1 calc R U P A 2
H35F H 0.319761 0.514583 0.773463 0.033 Uiso 0.399(4) 1 calc R U P A 2
C28A C 0.3929(9) 0.0682(14) 0.6709(17) 0.024(3) Uani 0.399(4) 1 d . . P A 2
C42A C 0.5422(5) 0.4321(8) 0.5687(10) 0.041(3) Uani 0.399(4) 1 d . . P A 2
H42D H 0.541730 0.448307 0.491615 0.062 Uiso 0.399(4) 1 calc R U P A 2
H42E H 0.569663 0.474669 0.612358 0.062 Uiso 0.399(4) 1 calc R U P A 2
H42F H 0.504304 0.442785 0.590241 0.062 Uiso 0.399(4) 1 calc R U P A 2
C29A C 0.3941(8) 0.0156(18) 0.7826(19) 0.035(4) Uani 0.399(4) 1 d . . P A 2
H29D H 0.422924 0.046651 0.835302 0.053 Uiso 0.399(4) 1 calc R U P A 2
H29E H 0.403311 -0.054489 0.774769 0.053 Uiso 0.399(4) 1 calc R U P A 2
H29F H 0.356778 0.021588 0.808098 0.053 Uiso 0.399(4) 1 calc R U P A 2
C30A C 0.4415(11) 0.0304(17) 0.6140(19) 0.037(3) Uani 0.399(4) 1 d . . P A 2
H30D H 0.443432 0.068661 0.547439 0.055 Uiso 0.399(4) 1 calc R U P A 2
H30E H 0.435345 -0.039569 0.595596 0.055 Uiso 0.399(4) 1 calc R U P A 2
H30F H 0.477231 0.037819 0.662290 0.055 Uiso 0.399(4) 1 calc R U P A 2
C31A C 0.3354(9) 0.0406(19) 0.6057(17) 0.033(4) Uani 0.399(4) 1 d . . P A 2
H31D H 0.304460 0.063288 0.644891 0.050 Uiso 0.399(4) 1 calc R U P A 2
H31E H 0.333146 -0.031325 0.596442 0.050 Uiso 0.399(4) 1 calc R U P A 2
H31F H 0.332224 0.072489 0.534149 0.050 Uiso 0.399(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C20 1.730(10) . ?
S1 C21 1.86(3) . ?
O2 C22 1.311(9) . ?
O2 Ni1 1.829(7) . y
N1 C2 1.352(12) . ?
N1 C15 1.414(9) . ?
N1 Ni1 1.835(9) . y
C1 C2 1.430(10) . ?
C1 C6 1.403(13) . ?
C1 O1 1.313(9) . ?
C2 C3 1.403(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(17) . ?
C4 C5 1.435(13) . ?
C4 C7 1.544(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(14) . ?
C6 C11 1.538(11) . ?
C7 C8 1.60(2) . ?
C7 C9 1.579(19) . ?
C7 C10 1.60(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.544(11) . ?
C11 C13 1.56(2) . ?
C11 C14 1.520(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.431(9) . ?
C22 C27 1.431(13) . ?
C23 C24 1.419(9) . ?
C23 N2 1.344(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(9) . ?
C25 C26 1.419(13) . ?
C25 C28 1.520(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(15) . ?
C27 C32 1.59(3) . ?
C28 C29 1.535(13) . ?
C28 C30 1.531(12) . ?
C28 C31 1.511(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.46(3) . ?
C32 C34 1.63(3) . ?
C32 C35 1.48(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9801 . ?
C34 H34C 0.9801 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Ni1 O1 1.825(5) . y
Ni1 N2 1.845(6) . y
S2 C41 1.747(6) . ?
S2 C42 1.782(8) . ?
N2 C36 1.444(9) . ?
C36 C37 1.383(10) . ?
C36 C41 1.394(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.365(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
S2A C41A 1.807(15) . ?
S2A C42A 1.797(12) . ?
S1A C21A 1.70(4) . ?
S1A C20A 1.817(12) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C15A N1A 1.429(13) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
N1A C2A 1.405(18) . ?
N1A Ni1A 1.821(13) . y
C2A C1A 1.444(16) . ?
C2A C3A 1.363(17) . ?
Ni1A O2A 1.838(10) . y
Ni1A O1A 1.833(7) . y
Ni1A N2A 1.841(8) . y
C1A O1A 1.294(14) . ?
C1A C6A 1.466(18) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.41(3) . ?
O2A C22A 1.308(13) . ?
N2A C23A 1.332(11) . ?
N2A C36A 1.438(11) . ?
C6A C5A 1.35(2) . ?
C6A C11A 1.524(16) . ?
C4A C5A 1.40(2) . ?
C4A C7A 1.52(2) . ?
C22A C23A 1.435(13) . ?
C22A C27A 1.404(19) . ?
C23A C24A 1.431(13) . ?
C36A C37A 1.356(18) . ?
C36A C41A 1.390(18) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.389(16) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.33(2) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.36(2) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.429(17) . ?
C5A H5A 0.9500 . ?
C11A C12A 1.511(17) . ?
C11A C13A 1.50(3) . ?
C11A C14A 1.56(2) . ?
C7A C8A 1.40(5) . ?
C7A C9A 1.49(4) . ?
C7A C10A 1.44(5) . ?
C27A C26A 1.37(2) . ?
C27A C32A 1.46(4) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.347(14) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C26A H26A 0.9500 . ?
C26A C25A 1.431(19) . ?
C32A C33A 1.65(4) . ?
C32A C34A 1.40(5) . ?
C32A C35A 1.64(4) . ?
C25A C28A 1.557(19) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C28A C29A 1.55(2) . ?
C28A C30A 1.514(18) . ?
C28A C31A 1.54(2) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 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
C20 S1 C21 102.3(9) . . ?
C22 O2 Ni1 112.7(5) . . ?
C2 N1 C15 121.5(9) . . ?
C2 N1 Ni1 112.2(6) . . ?
C15 N1 Ni1 126.3(7) . . ?
C6 C1 C2 121.4(8) . . ?
O1 C1 C2 115.0(7) . . ?
O1 C1 C6 123.7(7) . . ?
N1 C2 C1 113.0(7) . . ?
N1 C2 C3 126.4(9) . . ?
C3 C2 C1 120.4(9) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(10) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.8(10) . . ?
C3 C4 C7 122.1(10) . . ?
C5 C4 C7 119.0(11) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 C4 124.1(13) . . ?
C6 C5 H5 117.9 . . ?
C1 C6 C11 121.1(9) . . ?
C5 C6 C1 115.7(10) . . ?
C5 C6 C11 123.2(10) . . ?
C4 C7 C8 115.7(14) . . ?
C4 C7 C9 117.6(11) . . ?
C4 C7 C10 107.0(14) . . ?
C8 C7 C10 104.7(14) . . ?
C9 C7 C8 106.3(16) . . ?
C9 C7 C10 104.3(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 109.7(8) . . ?
C6 C11 C13 110.0(14) . . ?
C12 C11 C13 109.1(16) . . ?
C14 C11 C6 109.0(9) . . ?
C14 C11 C12 110.8(8) . . ?
C14 C11 C13 108.2(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 119.8(6) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 N1 120.1(6) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 S1 113.2(6) . . ?
C19 C20 S1 126.7(6) . . ?
C19 C20 C15 120.0 . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 C23 116.0(6) . . ?
O2 C22 C27 124.1(7) . . ?
C27 C22 C23 120.0(7) . . ?
C24 C23 C22 120.8(6) . . ?
N2 C23 C22 111.9(6) . . ?
N2 C23 C24 127.3(6) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 118.7(8) . . ?
C24 C25 C28 120.0(8) . . ?
C26 C25 C28 121.2(9) . . ?
C25 C26 H26 117.4 . . ?
C27 C26 C25 125.1(11) . . ?
C27 C26 H26 117.4 . . ?
C22 C27 C32 116.9(11) . . ?
C26 C27 C22 115.9(10) . . ?
C26 C27 C32 127.3(12) . . ?
C25 C28 C29 106.7(8) . . ?
C25 C28 C30 111.5(9) . . ?
C30 C28 C29 109.1(11) . . ?
C31 C28 C25 112.8(10) . . ?
C31 C28 C29 110.1(10) . . ?
C31 C28 C30 106.5(10) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 C34 105.6(16) . . ?
C33 C32 C27 110.0(18) . . ?
C33 C32 C34 109(2) . . ?
C33 C32 C35 112.6(18) . . ?
C35 C32 C27 110.4(15) . . ?
C35 C32 C34 109.2(19) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 108.9 . . ?
C32 C34 H34B 109.4 . . ?
C32 C34 H34C 110.1 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 Ni1 N1 93.6(3) . . y
O2 Ni1 N2 86.2(3) . . y
N1 Ni1 N2 179.0(4) . . y
O1 Ni1 O2 179.3(3) . . y
O1 Ni1 N1 86.7(3) . . y
O1 Ni1 N2 93.5(2) . . y
C41 S2 C42 102.6(4) . . ?
C1 O1 Ni1 113.1(5) . . ?
C23 N2 Ni1 113.0(4) . . ?
C23 N2 C36 120.9(6) . . ?
C36 N2 Ni1 126.1(4) . . ?
C37 C36 N2 120.6(7) . . ?
C37 C36 C41 121.2(7) . . ?
C41 C36 N2 118.1(6) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(8) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(6) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.5(7) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(8) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 S2 117.3(5) . . ?
C40 C41 S2 124.6(5) . . ?
C40 C41 C36 118.0(6) . . ?
S2 C42 H42A 109.5 . . ?
S2 C42 H42B 109.5 . . ?
S2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C42A S2A C41A 104.8(6) . . ?
C21A S1A C20A 104.1(13) . . ?
S1A C21A H21D 109.5 . . ?
S1A C21A H21E 109.5 . . ?
S1A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A N1A 119.5(9) . . ?
C20A C15A N1A 120.3(9) . . ?
C15A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C15A C20A S1A 120.5(8) . . ?
C19A C20A S1A 119.5(8) . . ?
C19A C20A C15A 120.0 . . ?
C15A N1A Ni1A 126.0(11) . . ?
C2A N1A C15A 118.4(12) . . ?
C2A N1A Ni1A 115.2(9) . . ?
N1A C2A C1A 107.4(11) . . ?
C3A C2A N1A 128.8(13) . . ?
C3A C2A C1A 123.6(13) . . ?
N1A Ni1A O2A 95.7(5) . . y
N1A Ni1A O1A 85.6(5) . . y
N1A Ni1A N2A 176.5(5) . . y
O2A Ni1A N2A 85.2(4) . . y
O1A Ni1A O2A 172.9(4) . . y
O1A Ni1A N2A 93.1(3) . . y
C2A C1A C6A 116.9(12) . . ?
O1A C1A C2A 118.1(10) . . ?
O1A C1A C6A 125.0(11) . . ?
C2A C3A H3A 120.5 . . ?
C2A C3A C4A 119.0(15) . . ?
C4A C3A H3A 120.5 . . ?
C22A O2A Ni1A 113.5(7) . . ?
C1A O1A Ni1A 113.3(7) . . ?
C23A N2A Ni1A 114.1(6) . . ?
C23A N2A C36A 121.7(7) . . ?
C36A N2A Ni1A 124.1(5) . . ?
C1A C6A C11A 118.2(13) . . ?
C5A C6A C1A 116.1(15) . . ?
C5A C6A C11A 125.7(16) . . ?
C3A C4A C7A 122.0(18) . . ?
C5A C4A C3A 117.2(16) . . ?
C5A C4A C7A 120.3(19) . . ?
O2A C22A C23A 114.9(9) . . ?
O2A C22A C27A 124.3(11) . . ?
C27A C22A C23A 120.7(10) . . ?
N2A C23A C22A 112.1(8) . . ?
N2A C23A C24A 128.1(8) . . ?
C24A C23A C22A 119.7(8) . . ?
C37A C36A N2A 120.1(11) . . ?
C37A C36A C41A 117.9(11) . . ?
C41A C36A N2A 121.8(10) . . ?
C36A C37A H37A 118.2 . . ?
C36A C37A C38A 123.7(16) . . ?
C38A C37A H37A 118.2 . . ?
C37A C38A H38A 121.1 . . ?
C39A C38A C37A 117.8(13) . . ?
C39A C38A H38A 121.1 . . ?
C38A C39A H39A 118.7 . . ?
C38A C39A C40A 122.5(13) . . ?
C40A C39A H39A 118.7 . . ?
C39A C40A H40A 120.4 . . ?
C39A C40A C41A 119.1(15) . . ?
C41A C40A H40A 120.4 . . ?
C36A C41A S2A 125.3(9) . . ?
C36A C41A C40A 118.9(13) . . ?
C40A C41A S2A 115.8(12) . . ?
C6A C5A C4A 127(2) . . ?
C6A C5A H5A 116.7 . . ?
C4A C5A H5A 116.7 . . ?
C6A C11A C14A 109.3(14) . . ?
C12A C11A C6A 112.4(13) . . ?
C12A C11A C14A 109.1(13) . . ?
C13A C11A C6A 113(2) . . ?
C13A C11A C12A 106(3) . . ?
C13A C11A C14A 107(2) . . ?
C8A C7A C4A 105(3) . . ?
C8A C7A C9A 107(3) . . ?
C8A C7A C10A 119(3) . . ?
C9A C7A C4A 100(2) . . ?
C10A C7A C4A 107(3) . . ?
C10A C7A C9A 117(3) . . ?
C22A C27A C32A 126.7(17) . . ?
C26A C27A C22A 116.8(15) . . ?
C26A C27A C32A 116.5(19) . . ?
C23A C24A H24A 120.4 . . ?
C25A C24A C23A 119.1(9) . . ?
C25A C24A H24A 120.4 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C27A C26A H26A 118.0 . . ?
C27A C26A C25A 123.9(17) . . ?
C25A C26A H26A 118.0 . . ?
C27A C32A C33A 108(2) . . ?
C27A C32A C35A 109(2) . . ?
C34A C32A C27A 122(3) . . ?
C34A C32A C33A 106(3) . . ?
C34A C32A C35A 105(2) . . ?
C35A C32A C33A 105(2) . . ?
C24A C25A C26A 119.7(13) . . ?
C24A C25A C28A 119.7(11) . . ?
C26A C25A C28A 120.7(13) . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C29A C28A C25A 107.7(14) . . ?
C30A C28A C25A 110.3(14) . . ?
C30A C28A C29A 109.3(14) . . ?
C30A C28A C31A 110.5(15) . . ?
C31A C28A C25A 113.0(14) . . ?
C31A C28A C29A 105.9(15) . . ?
S2A C42A H42D 109.5 . . ?
S2A C42A H42E 109.5 . . ?
S2A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C28A C31A H31D 109.5 . . ?
C28A C31A H31E 109.5 . . ?
C28A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C22 C23 C24 176.0(7) . . . . ?
O2 C22 C23 N2 -4.1(10) . . . . ?
O2 C22 C27 C26 -174.0(11) . . . . ?
O2 C22 C27 C32 5.3(19) . . . . ?
O2 Ni1 N2 C23 -4.3(5) . . . . ?
O2 Ni1 N2 C36 177.5(6) . . . . ?
N1 C2 C3 C4 -174.4(19) . . . . ?
N1 C15 C16 C17 -176.6(10) . . . . ?
N1 C15 C20 S1 -7.2(10) . . . . ?
N1 C15 C20 C19 176.6(10) . . . . ?
N1 Ni1 O1 C1 -2.2(7) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C1 C6 C11 C12 62.5(14) . . . . ?
C1 C6 C11 C13 -177.5(18) . . . . ?
C1 C6 C11 C14 -59.0(14) . . . . ?
C2 N1 C15 C16 -83.0(13) . . . . ?
C2 N1 C15 C20 100.4(12) . . . . ?
C2 N1 Ni1 O2 -177.6(10) . . . . ?
C2 N1 Ni1 O1 1.8(10) . . . . ?
C2 C1 C6 C5 -4.3(19) . . . . ?
C2 C1 C6 C11 173.6(11) . . . . ?
C2 C1 O1 Ni1 2.1(12) . . . . ?
C2 C3 C4 C5 -4(3) . . . . ?
C2 C3 C4 C7 174.9(16) . . . . ?
C3 C4 C5 C6 3(3) . . . . ?
C3 C4 C7 C8 148(2) . . . . ?
C3 C4 C7 C9 21(3) . . . . ?
C3 C4 C7 C10 -96(2) . . . . ?
C4 C5 C6 C1 1(2) . . . . ?
C4 C5 C6 C11 -176.9(14) . . . . ?
C5 C4 C7 C8 -34(2) . . . . ?
C5 C4 C7 C9 -160.9(16) . . . . ?
C5 C4 C7 C10 82.2(18) . . . . ?
C5 C6 C11 C12 -119.8(15) . . . . ?
C5 C6 C11 C13 0(2) . . . . ?
C5 C6 C11 C14 118.7(16) . . . . ?
C6 C1 C2 N1 179.3(12) . . . . ?
C6 C1 C2 C3 3.9(19) . . . . ?
C6 C1 O1 Ni1 -177.8(9) . . . . ?
C7 C4 C5 C6 -175.4(18) . . . . ?
C15 N1 C2 C1 180.0(10) . . . . ?
C15 N1 C2 C3 -5(2) . . . . ?
C15 N1 Ni1 O2 1.3(9) . . . . ?
C15 N1 Ni1 O1 -179.4(8) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C20 S1 176.3(11) . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 S1 -175.7(12) . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C21 S1 C20 C15 -176.1(13) . . . . ?
C21 S1 C20 C19 -0.1(14) . . . . ?
C22 O2 Ni1 N1 -179.1(6) . . . . ?
C22 O2 Ni1 N2 1.9(6) . . . . ?
C22 C23 C24 C25 -1.0(11) . . . . ?
C22 C23 N2 Ni1 5.5(8) . . . . ?
C22 C23 N2 C36 -176.2(6) . . . . ?
C22 C27 C32 C33 60(2) . . . . ?
C22 C27 C32 C34 177.0(16) . . . . ?
C22 C27 C32 C35 -65(2) . . . . ?
C23 C22 C27 C26 5.2(17) . . . . ?
C23 C22 C27 C32 -175.5(13) . . . . ?
C23 C24 C25 C26 2.9(12) . . . . ?
C23 C24 C25 C28 -174.2(8) . . . . ?
C23 N2 C36 C37 82.6(9) . . . . ?
C23 N2 C36 C41 -100.2(8) . . . . ?
C24 C23 N2 Ni1 -174.7(6) . . . . ?
C24 C23 N2 C36 3.6(11) . . . . ?
C24 C25 C26 C27 -0.6(19) . . . . ?
C24 C25 C28 C29 84.5(11) . . . . ?
C24 C25 C28 C30 -34.5(13) . . . . ?
C24 C25 C28 C31 -154.4(9) . . . . ?
C25 C26 C27 C22 -3(2) . . . . ?
C25 C26 C27 C32 177.4(16) . . . . ?
C26 C25 C28 C29 -92.5(12) . . . . ?
C26 C25 C28 C30 148.4(12) . . . . ?
C26 C25 C28 C31 28.6(14) . . . . ?
C26 C27 C32 C33 -121(2) . . . . ?
C26 C27 C32 C34 -4(3) . . . . ?
C26 C27 C32 C35 114.2(18) . . . . ?
C27 C22 C23 C24 -3.2(13) . . . . ?
C27 C22 C23 N2 176.7(9) . . . . ?
C28 C25 C26 C27 176.4(13) . . . . ?
Ni1 O2 C22 C23 0.7(9) . . . . ?
Ni1 O2 C22 C27 179.9(9) . . . . ?
Ni1 N1 C2 C1 -1.1(15) . . . . ?
Ni1 N1 C2 C3 174.0(13) . . . . ?
Ni1 N1 C15 C16 98.2(10) . . . . ?
Ni1 N1 C15 C20 -78.3(10) . . . . ?
Ni1 N2 C36 C37 -99.3(8) . . . . ?
Ni1 N2 C36 C41 77.8(8) . . . . ?
O1 C1 C2 N1 -0.6(16) . . . . ?
O1 C1 C2 C3 -176.0(13) . . . . ?
O1 C1 C6 C5 175.6(14) . . . . ?
O1 C1 C6 C11 -6.5(17) . . . . ?
O1 Ni1 N2 C23 176.4(5) . . . . ?
O1 Ni1 N2 C36 -1.8(6) . . . . ?
N2 C23 C24 C25 179.2(7) . . . . ?
N2 Ni1 O1 C1 176.8(7) . . . . ?
N2 C36 C37 C38 178.3(7) . . . . ?
N2 C36 C41 S2 3.9(8) . . . . ?
N2 C36 C41 C40 -177.2(6) . . . . ?
C36 C37 C38 C39 -1.8(11) . . . . ?
C37 C36 C41 S2 -179.0(6) . . . . ?
C37 C36 C41 C40 -0.1(10) . . . . ?
C37 C38 C39 C40 1.3(11) . . . . ?
C38 C39 C40 C41 -0.2(11) . . . . ?
C39 C40 C41 S2 178.4(6) . . . . ?
C39 C40 C41 C36 -0.4(10) . . . . ?
C41 C36 C37 C38 1.2(11) . . . . ?
C42 S2 C41 C36 175.3(5) . . . . ?
C42 S2 C41 C40 -3.5(7) . . . . ?
C21A S1A C20A C15A -178.4(18) . . . . ?
C21A S1A C20A C19A 5.0(18) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C15A N1A C2A C1A -176.9(13) . . . . ?
C15A N1A C2A C3A 7(3) . . . . ?
C15A N1A Ni1A O2A 4.6(12) . . . . ?
C15A N1A Ni1A O1A 177.6(12) . . . . ?
C16A C15A C20A S1A -176.5(15) . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
C16A C15A N1A C2A -96.9(17) . . . . ?
C16A C15A N1A Ni1A 90.5(14) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A S1A 176.6(15) . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C20A C15A N1A C2A 88.1(16) . . . . ?
C20A C15A N1A Ni1A -84.4(14) . . . . ?
N1A C15A C16A C17A -175.0(14) . . . . ?
N1A C15A C20A S1A -1.6(15) . . . . ?
N1A C15A C20A C19A 174.9(14) . . . . ?
N1A C2A C1A O1A -1(2) . . . . ?
N1A C2A C1A C6A 178.5(16) . . . . ?
N1A C2A C3A C4A 177(3) . . . . ?
N1A Ni1A O2A C22A 173.5(9) . . . . ?
N1A Ni1A O1A C1A -5.1(10) . . . . ?
C2A N1A Ni1A O2A -168.1(14) . . . . ?
C2A N1A Ni1A O1A 4.9(14) . . . . ?
C2A C1A O1A Ni1A 4.4(17) . . . . ?
C2A C1A C6A C5A 2(3) . . . . ?
C2A C1A C6A C11A -177.3(16) . . . . ?
C2A C3A C4A C5A 4(4) . . . . ?
C2A C3A C4A C7A 176(3) . . . . ?
Ni1A N1A C2A C1A -4(2) . . . . ?
Ni1A N1A C2A C3A -179.4(19) . . . . ?
Ni1A O2A C22A C23A 3.8(12) . . . . ?
Ni1A O2A C22A C27A -173.1(13) . . . . ?
Ni1A N2A C23A C22A -0.3(12) . . . . ?
Ni1A N2A C23A C24A 177.3(10) . . . . ?
Ni1A N2A C36A C37A 76.1(12) . . . . ?
Ni1A N2A C36A C41A -100.7(10) . . . . ?
C1A C2A C3A C4A 2(4) . . . . ?
C1A C6A C5A C4A 4(4) . . . . ?
C1A C6A C11A C12A 61(2) . . . . ?
C1A C6A C11A C13A -179(3) . . . . ?
C1A C6A C11A C14A -60(2) . . . . ?
C3A C2A C1A O1A 175.5(19) . . . . ?
C3A C2A C1A C6A -5(3) . . . . ?
C3A C4A C5A C6A -8(5) . . . . ?
C3A C4A C7A C8A 152(4) . . . . ?
C3A C4A C7A C9A 41(4) . . . . ?
C3A C4A C7A C10A -81(4) . . . . ?
O2A Ni1A N2A C23A 1.8(8) . . . . ?
O2A Ni1A N2A C36A 177.1(9) . . . . ?
O2A C22A C23A N2A -2.3(14) . . . . ?
O2A C22A C23A C24A 179.9(10) . . . . ?
O2A C22A C27A C26A -179.5(16) . . . . ?
O2A C22A C27A C32A 3(3) . . . . ?
O1A Ni1A N2A C23A -171.3(8) . . . . ?
O1A Ni1A N2A C36A 4.0(9) . . . . ?
O1A C1A C6A C5A -179(2) . . . . ?
O1A C1A C6A C11A 2(2) . . . . ?
N2A Ni1A O2A C22A -3.1(8) . . . . ?
N2A Ni1A O1A C1A 171.7(9) . . . . ?
N2A C23A C24A C25A -177.5(11) . . . . ?
N2A C36A C37A C38A -178.7(9) . . . . ?
N2A C36A C41A S2A -4.6(15) . . . . ?
N2A C36A C41A C40A 178.0(9) . . . . ?
C6A C1A O1A Ni1A -174.6(13) . . . . ?
C22A C23A C24A C25A -0.1(17) . . . . ?
C22A C27A C26A C25A -2(3) . . . . ?
C22A C27A C32A C33A 61(3) . . . . ?
C22A C27A C32A C34A -176(3) . . . . ?
C22A C27A C32A C35A -53(3) . . . . ?
C23A N2A C36A C37A -108.9(12) . . . . ?
C23A N2A C36A C41A 74.2(13) . . . . ?
C23A C22A C27A C26A 4(2) . . . . ?
C23A C22A C27A C32A -174(2) . . . . ?
C23A C24A C25A C26A 2(2) . . . . ?
C23A C24A C25A C28A -178.4(13) . . . . ?
C36A N2A C23A C22A -175.7(10) . . . . ?
C36A N2A C23A C24A 1.9(17) . . . . ?
C36A C37A C38A C39A 1.3(18) . . . . ?
C37A C36A C41A S2A 178.4(9) . . . . ?
C37A C36A C41A C40A 1.0(16) . . . . ?
C37A C38A C39A C40A 0(2) . . . . ?
C38A C39A C40A C41A 0(2) . . . . ?
C39A C40A C41A S2A -177.7(11) . . . . ?
C39A C40A C41A C36A -0.1(18) . . . . ?
C41A C36A C37A C38A -1.7(17) . . . . ?
C5A C6A C11A C12A -118(2) . . . . ?
C5A C6A C11A C13A 1(4) . . . . ?
C5A C6A C11A C14A 120(3) . . . . ?
C5A C4A C7A C8A -36(4) . . . . ?
C5A C4A C7A C9A -147(3) . . . . ?
C5A C4A C7A C10A 91(3) . . . . ?
C11A C6A C5A C4A -176(3) . . . . ?
C7A C4A C5A C6A 180(3) . . . . ?
C27A C22A C23A N2A 174.7(13) . . . . ?
C27A C22A C23A C24A -3.0(19) . . . . ?
C27A C26A C25A C24A -2(3) . . . . ?
C27A C26A C25A C28A 179.2(19) . . . . ?
C24A C25A C28A C29A 72.6(16) . . . . ?
C24A C25A C28A C30A -46.6(19) . . . . ?
C24A C25A C28A C31A -170.7(14) . . . . ?
C26A C27A C32A C33A -116(3) . . . . ?
C26A C27A C32A C34A 7(4) . . . . ?
C26A C27A C32A C35A 130(2) . . . . ?
C26A C25A C28A C29A -108.1(17) . . . . ?
C26A C25A C28A C30A 132.7(18) . . . . ?
C26A C25A C28A C31A 9(2) . . . . ?
C32A C27A C26A C25A 176(2) . . . . ?
C42A S2A C41A C36A 54.7(11) . . . . ?
C42A S2A C41A C40A -127.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.524(19)
2 0.476(19)

