# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_ns40p_auto
_database_code_depnum_ccdc_archive 'CCDC 2440504'
loop_
_audit_author_name
_audit_author_address
'Nishtha Chaturvedi' BHU
_audit_update_record             
;
2025-12-09 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_audit_creation_date             2025-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H48 Cu4 N8 Ni P4 S12, C12 H32 N4 Ni O6, 4(C3 H7 N O), 3[H2O]'
_chemical_formula_sum            'C84 H114 Cu4 N16 Ni2 O13 P4 S12'
_chemical_formula_weight         2436.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'NI Cu P S N C H'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   17.9807(2)
_cell_length_b                   17.9807(2)
_cell_length_c                   16.7565(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5417.47(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13766
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.0730
_cell_measurement_theta_min      3.4760
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.595
_exptl_absorpt_coefficient_mu    4.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35210
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.067
_diffrn_reflns_theta_min         2.637
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00 -19.00   0.50    3.92    --  -40.83 138.00 106.00  156
  2  ω   -107.00 -26.00   0.50    3.92    --  -40.83 -36.00  84.00  162
  3  ω    -41.00  26.00   0.50    3.92    --  -40.83  36.00-118.00  134
  4  ω    -22.00  71.00   0.50    3.92    --   40.83 -85.00 -73.00  186
  5  ω    -26.00  41.00   0.50    3.92    --   40.83 -36.00  84.00  134
  6  ω     41.00 100.00   0.50    3.92    --   40.83-138.00  43.00  118
  7  ω   -148.00 -68.00   0.50   13.00    --  -82.50-132.00-139.00  160
  8  ω   -149.00 -68.00   0.50   13.00    --  -82.50 -36.00  84.00  162
  9  ω   -112.00 -13.00   0.50   13.00    --  -82.50  85.00  45.00  198
 10  ω   -152.00 -78.00   0.50   13.00    --  -82.50 -85.00 -73.00  148
 11  ω     89.00 171.00   0.50   13.00    --  104.00  36.00-118.00  164
 12  ω     34.00 132.00   0.50   13.00    --  104.00 -85.00 -73.00  196
 13  ω     41.00  66.00   0.50   13.00    --  104.00-138.00  43.00   50
 14  ω     90.00 115.00   0.50   13.00    --  104.00 132.00 -70.00   50
 15  ω     41.00  84.00   0.50   13.00    --  104.00-132.00-139.00   86
 16  ω     77.00 116.00   0.50   13.00    --  104.00-138.00  43.00   78
 17  ω    112.00 138.00   0.50   13.00    --  104.00  85.00  45.00   52
 18  ω    -28.00  27.00   0.50    3.92    --  -40.83  21.00 -30.00  110
 19  ω    -31.00  23.00   0.50    3.92    --   40.83 -11.00 -90.00  108
 20  ω    -30.00  16.00   0.50    3.92    --   40.83 -21.00 -90.00   92
 21  ω     43.00  68.00   0.50    3.92    --   40.83  36.00-118.00   50
 22  ω     36.00  65.00   0.50   13.00    --  104.00 -59.00   0.00   58
 23  ω     88.00 168.00   0.50   13.00    --  104.00  42.00   0.00  160
 24  ω     37.00  63.00   0.50   13.00    --  104.00 -93.00-150.00   52
 25  ω    149.00 174.00   0.50   13.00    --  104.00  25.00-150.00   50
 26  ω     90.00 123.00   0.50   13.00    --  104.00  33.00 -60.00   66
 27  ω    102.00 135.00   0.50   13.00    --  104.00 111.00  90.00   66
 28  ω     36.00  61.00   0.50   13.00    --  104.00 -59.00 -90.00   50
 29  ω     57.00  98.00   0.50   13.00    --  104.00 -77.00  60.00   82
 30  ω     97.00 124.00   0.50   13.00    --  104.00  25.00-150.00   54
 31  ω     38.00  67.00   0.50   13.00    --  104.00 -59.00 -30.00   58
 32  ω     88.00 130.00   0.50   13.00    --  104.00  42.00 -90.00   84
 33  ω     36.00  67.00   0.50   13.00    --  104.00 -59.00 120.00   62
 34  ω     38.00  68.00   0.50   13.00    --  104.00 -59.00-150.00   60
 35  ω     37.00  83.00   0.50   13.00    --  104.00 -68.00  60.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0380840000
_diffrn_orient_matrix_UB_12      0.0734967000
_diffrn_orient_matrix_UB_13      -0.0236145000
_diffrn_orient_matrix_UB_21      0.0118263000
_diffrn_orient_matrix_UB_22      -0.0186265000
_diffrn_orient_matrix_UB_23      -0.0888434000
_diffrn_orient_matrix_UB_31      -0.0758826000
_diffrn_orient_matrix_UB_32      -0.0397803000
_diffrn_orient_matrix_UB_33      -0.0020503000
_diffrn_oxdiff_ac3_digest_hkl    41075dec094d5872aedd15b40e3f8681fed81b
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4181
_reflns_number_total             5329
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.595
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5329
_refine_ls_number_restraints     303
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0871
_refine_ls_restrained_S_all      1.103
_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)+(0.1741P)²+2.5705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.2692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N7-C21 = N7A-C21A = N7A-C25A = N7-C25
 1.45 with sigma of 0.01
 O28A-C3A = O28-C3
 1.23 with sigma of 0.01
 N7A-C3A = N7-C3
 1.32 with sigma of 0.01
 N1A-C1A = N1-C6 = N1A-C6A = N1-C1
 1.45 with sigma of 0.01
 N1-C2 = N1A-C2A
 1.32 with sigma of 0.01
 O3-C2 = O3A-C2A
 1.23 with sigma of 0.01
 C2-C1
 2.46 with sigma of 0.04
 C2-C6
 2.45 with sigma of 0.04
 N1-C1 \\sim N1-C6
 with sigma of 0.02
 Ni2-O28 \\sim Ni2-O28A
 with sigma of 0.02
 Ni2-C3 \\sim Ni2-C3A
 with sigma of 0.04
 N7-O28 \\sim N7A-O28A
 with sigma of 0.04
 C21-C25 \\sim C21A-C25A
 with sigma of 0.04
 O3-N1 \\sim O3A-N1A
 with sigma of 0.04
 C21-C3 \\sim C21A-C3A
 with sigma of 0.04
 C25-C3 \\sim C25A-C3A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C2-C1 \\sim C2A-C1A
 with sigma of 0.04
 C1-C6 \\sim C1A-C6A
 with sigma of 0.04
3. Restrained planarity
 C2, O3, N1, C1, C6
 with sigma of 0.1
 N1A, C2A, O3A, C1A, C6A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim O3 \\sim N1 \\sim C1 \\sim C6 \\sim O3A \\sim C2A \\sim N1A \\sim C1A
\\sim C6A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N7 \\sim C21 \\sim C25 \\sim N7A \\sim C21A \\sim C25A \\sim O28 \\sim C3 \\sim
O28A \\sim C3A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(N1A) = Uanis(N1)
5. Others
 Sof(O3A)=Sof(C2A)=Sof(H2AA)=Sof(N1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(C2)=Sof(H2)=Sof(O3)=Sof(N1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C6)=
 Sof(H6C)=Sof(H6D)=Sof(H6E)=FVAR(1)
 Sof(O28A)=Sof(C3A)=Sof(H3A)=Sof(N7A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(2)
 Sof(N7)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(O28)=Sof(C3)=Sof(H3)=FVAR(2)
 Fixed Sof: H6A(0.25) H6B(0.25) H2A(0.25) H2B(0.25)
6.a Rotating group:
 O6(H6A,H6B), O2(H2A,H2B)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C23(H23), C30(H30), C3(H3), C2(H2), C2A(H2AA), C3A(H3A)
6.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C1(H1A,H1B,H1C), C6(H6C,H6D,H6E),
 C1A(H1AA,H1AB,H1AC), C6A(H6AA,H6AB,H6AC), C21A(H21D,H21E,H21F), C25A(H25D,H25E,
 H25F)
;
_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
Cu1 Cu 0.32428(5) 0.77614(5) 0.33029(4) 0.0573(3) Uani 1 1 d . . . . .
Ni1 Ni 0.250000 0.750000 0.500000 0.0401(4) Uani 1 4 d S T P . .
S1 S 0.47859(7) 0.82005(8) 0.53974(8) 0.0543(4) Uani 1 1 d . . . . .
S2 S 0.35827(7) 0.77898(7) 0.66104(7) 0.0524(4) Uani 1 1 d . . . . .
S3 S 0.51665(9) 0.83601(11) 0.36482(10) 0.0755(5) Uani 1 1 d . . . . .
P1 P 0.35962(7) 0.77179(7) 0.20307(7) 0.0488(4) Uani 1 1 d . . . . .
N3 N 0.3507(2) 0.7803(2) 0.5006(2) 0.0458(9) Uani 1 1 d . . . . .
N4 N 0.3855(2) 0.7932(2) 0.4279(2) 0.0476(9) Uani 1 1 d . . . . .
C5 C 0.5150(6) 0.6073(5) 0.2105(7) 0.112(3) Uani 1 1 d . . . . .
H5 H 0.519903 0.563307 0.239241 0.135 Uiso 1 1 calc R U . . .
C13 C 0.3898(3) 0.7909(3) 0.5645(3) 0.0462(10) Uani 1 1 d . . . . .
C18 C 0.4555(3) 0.8147(3) 0.4373(3) 0.0513(11) Uani 1 1 d . . . . .
C8 C 0.2873(3) 0.7281(3) 0.1402(3) 0.0536(12) Uani 1 1 d . . . . .
H8A H 0.305561 0.724438 0.085908 0.064 Uiso 1 1 calc R U . . .
H8B H 0.278225 0.677959 0.159396 0.064 Uiso 1 1 calc R U . . .
C9 C 0.4042(7) 0.9898(5) 0.1570(6) 0.112(3) Uani 1 1 d . . . . .
H9 H 0.412824 1.032571 0.186749 0.135 Uiso 1 1 calc R U . . .
C10 C 0.4421(3) 0.7161(3) 0.1819(3) 0.0570(12) Uani 1 1 d . . . . .
C11 C 0.3758(3) 0.8595(3) 0.1502(3) 0.0584(12) Uani 1 1 d . . . . .
C12 C 0.3720(4) 0.8656(4) 0.0679(4) 0.0731(17) Uani 1 1 d . . . . .
H12 H 0.359891 0.823868 0.037839 0.088 Uiso 1 1 calc R U . . .
C14 C 0.4967(4) 0.7382(5) 0.1289(5) 0.088(2) Uani 1 1 d . . . . .
H14 H 0.491934 0.782421 0.100650 0.106 Uiso 1 1 calc R U . . .
C15 C 0.4027(6) 0.9928(5) 0.0747(7) 0.112(3) Uani 1 1 d . . . . .
H15 H 0.413596 1.037518 0.049497 0.135 Uiso 1 1 calc R U . . .
C16 C 0.3924(5) 0.9213(4) 0.1953(5) 0.089(2) Uani 1 1 d . . . . .
H16 H 0.395698 0.917702 0.250569 0.107 Uiso 1 1 calc R U . . .
C17 C 0.5598(5) 0.6926(8) 0.1184(7) 0.123(4) Uani 1 1 d . . . . .
H17 H 0.596899 0.707178 0.082983 0.148 Uiso 1 1 calc R U . . .
C20 C 0.4516(4) 0.6511(4) 0.2227(5) 0.091(2) Uani 1 1 d . . . . .
H20 H 0.415526 0.635712 0.258916 0.109 Uiso 1 1 calc R U . . .
C23 C 0.3858(5) 0.9322(5) 0.0292(5) 0.096(2) Uani 1 1 d . . . . .
H23 H 0.383562 0.935510 -0.026130 0.115 Uiso 1 1 calc R U . . .
C30 C 0.5676(5) 0.6256(7) 0.1605(7) 0.109(3) Uani 1 1 d . . . . .
H30 H 0.608864 0.595261 0.153058 0.130 Uiso 1 1 calc R U . . .
Ni2 Ni 0.750000 0.750000 0.55378(11) 0.0572(5) Uani 1 4 d DS T P . .
N7 N 0.5490(16) 0.633(3) 0.556(2) 0.083(3) Uani 0.187(10) 1 d D U P A 1
C21 C 0.536(2) 0.635(3) 0.471(2) 0.084(6) Uani 0.187(10) 1 d D U P A 1
H21A H 0.501079 0.596929 0.456733 0.126 Uiso 0.187(10) 1 calc R U P A 1
H21B H 0.582082 0.626656 0.443320 0.126 Uiso 0.187(10) 1 calc R U P A 1
H21C H 0.516415 0.682754 0.456126 0.126 Uiso 0.187(10) 1 calc R U P A 1
C25 C 0.488(2) 0.617(3) 0.610(3) 0.098(6) Uani 0.187(10) 1 d D U P A 1
H25A H 0.452885 0.657008 0.609388 0.147 Uiso 0.187(10) 1 calc R U P A 1
H25B H 0.506985 0.610760 0.663423 0.147 Uiso 0.187(10) 1 calc R U P A 1
H25C H 0.463846 0.571755 0.593723 0.147 Uiso 0.187(10) 1 calc R U P A 1
O28 O 0.6524(14) 0.695(2) 0.5299(17) 0.077(4) Uani 0.187(10) 1 d D U P A 1
C3 C 0.6109(14) 0.6666(19) 0.5795(17) 0.078(3) Uani 0.187(10) 1 d D U P A 1
H3 H 0.622971 0.668629 0.633450 0.094 Uiso 0.187(10) 1 calc R U P A 1
C2 C 0.1965(9) 1.1255(7) 0.1286(9) 0.125(3) Uani 0.683(11) 1 d D U P B 1
H2 H 0.197871 1.167710 0.160539 0.150 Uiso 0.683(11) 1 calc R U P B 1
O3 O 0.1960(9) 1.1309(10) 0.0545(8) 0.169(5) Uani 0.683(11) 1 d D U P B 1
N1 N 0.1950(9) 1.0586(6) 0.1607(7) 0.113(2) Uani 0.683(11) 1 d D U P B 1
C1 C 0.2013(11) 1.0506(10) 0.2465(8) 0.131(4) Uani 0.683(11) 1 d D U P B 1
H1A H 0.214637 1.097640 0.269572 0.196 Uiso 0.683(11) 1 calc R U P B 1
H1B H 0.238967 1.014538 0.258653 0.196 Uiso 0.683(11) 1 calc R U P B 1
H1C H 0.154541 1.034492 0.267982 0.196 Uiso 0.683(11) 1 calc R U P B 1
C6 C 0.1885(12) 0.9913(8) 0.1142(10) 0.127(4) Uani 0.683(11) 1 d D U P B 1
H6C H 0.191327 1.003260 0.058426 0.190 Uiso 0.683(11) 1 calc R U P B 1
H6D H 0.141602 0.967911 0.125260 0.190 Uiso 0.683(11) 1 calc R U P B 1
H6E H 0.228186 0.957981 0.127907 0.190 Uiso 0.683(11) 1 calc R U P B 1
O3A O 0.2006(16) 1.1618(13) 0.2167(16) 0.147(7) Uani 0.317(11) 1 d D U P B 2
C2A C 0.1931(14) 1.0940(13) 0.2159(17) 0.125(4) Uani 0.317(11) 1 d D U P B 2
H2AA H 0.185028 1.069514 0.264019 0.150 Uiso 0.317(11) 1 calc R U P B 2
N1A N 0.1960(14) 1.0546(12) 0.1498(16) 0.113(2) Uani 0.317(11) 1 d D U P B 2
C1A C 0.208(2) 1.082(2) 0.0692(18) 0.133(5) Uani 0.317(11) 1 d D U P B 2
H1AA H 0.173517 1.120958 0.057869 0.199 Uiso 0.317(11) 1 calc R U P B 2
H1AB H 0.200725 1.041727 0.031945 0.199 Uiso 0.317(11) 1 calc R U P B 2
H1AC H 0.257967 1.100145 0.064355 0.199 Uiso 0.317(11) 1 calc R U P B 2
C6A C 0.187(3) 0.9744(13) 0.153(2) 0.129(6) Uani 0.317(11) 1 d D U P B 2
H6AA H 0.184630 0.958440 0.207362 0.194 Uiso 0.317(11) 1 calc R U P B 2
H6AB H 0.227827 0.950827 0.126508 0.194 Uiso 0.317(11) 1 calc R U P B 2
H6AC H 0.141233 0.960971 0.126264 0.194 Uiso 0.317(11) 1 calc R U P B 2
O6 O 0.750000 0.750000 0.6760(5) 0.098(3) Uani 1 4 d S T P A .
H6A H 0.725154 0.789030 0.696602 0.147 Uiso 0.25 1 d R U P . .
H6B H 0.795762 0.756824 0.696602 0.147 Uiso 0.25 1 d R U P . .
O2 O 0.750000 0.750000 0.4329(6) 0.102(3) Uani 1 4 d S T P A 1
H2A H 0.796308 0.733717 0.386430 0.153 Uiso 0.25 1 d R U P A 1
H2B H 0.703692 0.766283 0.386430 0.153 Uiso 0.25 1 d R U P A 1
O28A O 0.6530(3) 0.6891(4) 0.5648(4) 0.0757(18) Uani 0.813(10) 1 d D U P A 2
C3A C 0.6093(4) 0.6746(4) 0.5102(5) 0.076(2) Uani 0.813(10) 1 d D U P A 2
H3A H 0.621389 0.689318 0.458604 0.091 Uiso 0.813(10) 1 calc R U P A 2
N7A N 0.5464(4) 0.6390(5) 0.5220(6) 0.082(2) Uani 0.813(10) 1 d D U P A 2
C21A C 0.4995(6) 0.6254(6) 0.4529(6) 0.100(3) Uani 0.813(10) 1 d D U P A 2
H21D H 0.517631 0.653643 0.408328 0.149 Uiso 0.813(10) 1 calc R U P A 2
H21E H 0.449417 0.640140 0.464764 0.149 Uiso 0.813(10) 1 calc R U P A 2
H21F H 0.500530 0.573395 0.439965 0.149 Uiso 0.813(10) 1 calc R U P A 2
C25A C 0.5208(7) 0.6156(7) 0.6001(6) 0.105(3) Uani 0.813(10) 1 d D U P A 2
H25D H 0.561664 0.595193 0.629724 0.158 Uiso 0.813(10) 1 calc R U P A 2
H25E H 0.482769 0.578538 0.594140 0.158 Uiso 0.813(10) 1 calc R U P A 2
H25F H 0.500868 0.657671 0.628273 0.158 Uiso 0.813(10) 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
Cu1 Cu1 2.8315(17) 2_565 ?
Cu1 S2 2.3767(15) 8_666 ?
Cu1 S2 2.5545(16) 7_566 ?
Cu1 P1 2.2258(14) . ?
Cu1 N4 1.996(4) . ?
Ni1 N3 1.891(4) . ?
Ni1 N3 1.891(4) 7_566 ?
Ni1 N3 1.891(4) 2_565 ?
Ni1 N3 1.891(4) 8_666 ?
S1 C13 1.730(5) . ?
S1 C18 1.769(5) . ?
S2 C13 1.728(5) . ?
S3 C18 1.682(5) . ?
P1 C8 1.848(5) . ?
P1 C10 1.824(6) . ?
P1 C11 1.832(6) . ?
N3 N4 1.388(6) . ?
N3 C13 1.296(6) . ?
N4 C18 1.327(7) . ?
C5 H5 0.9300 . ?
C5 C20 1.402(11) . ?
C5 C30 1.305(14) . ?
C8 C8 1.557(11) 2_565 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C15 1.380(14) . ?
C9 C16 1.405(11) . ?
C10 C14 1.383(9) . ?
C10 C20 1.364(10) . ?
C11 C12 1.384(8) . ?
C11 C16 1.377(10) . ?
C12 H12 0.9300 . ?
C12 C23 1.383(10) . ?
C14 H14 0.9300 . ?
C14 C17 1.411(12) . ?
C15 H15 0.9300 . ?
C15 C23 1.364(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C30 1.402(16) . ?
C20 H20 0.9300 . ?
C23 H23 0.9300 . ?
C30 H30 0.9300 . ?
Ni2 O28 2.056(16) 3_655 ?
Ni2 O28 2.056(16) 2_665 ?
Ni2 O28 2.056(16) 4_565 ?
Ni2 O28 2.056(16) . ?
Ni2 O6 2.047(9) . ?
Ni2 O2 2.025(11) . ?
Ni2 O28A 2.068(5) 4_565 ?
Ni2 O28A 2.068(5) 3_655 ?
Ni2 O28A 2.068(5) 2_665 ?
Ni2 O28A 2.068(5) . ?
N7 C21 1.449(10) . ?
N7 C25 1.453(10) . ?
N7 C3 1.324(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O28 C3 1.227(10) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C2 O3 1.244(9) . ?
C2 N1 1.318(9) . ?
N1 C1 1.449(8) . ?
N1 C6 1.444(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C6 H6C 0.9600 . ?
C6 H6D 0.9600 . ?
C6 H6E 0.9600 . ?
O3A C2A 1.226(10) . ?
C2A H2AA 0.9300 . ?
C2A N1A 1.316(10) . ?
N1A C1A 1.453(10) . ?
N1A C6A 1.452(10) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
O6 H6A 0.9(6) 4_565 ?
O6 H6A 0.9011 2_665 ?
O6 H6A 0.9(6) 3_655 ?
O6 H6A 0.9010 . ?
O6 H6B 0.9011(10) 2_665 ?
O6 H6B 0.9(6) 4_565 ?
O6 H6B 0.9010 . ?
O6 H6B 0.9(6) 3_655 ?
O2 H2A 1.1772 . ?
O2 H2B 1.1772 . ?
O28A C3A 1.234(8) . ?
C3A H3A 0.9300 . ?
C3A N7A 1.313(7) . ?
N7A C21A 1.453(8) . ?
N7A C25A 1.452(9) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Cu1 Cu1 52.06(4) 7_566 2_565 ?
S2 Cu1 Cu1 57.96(4) 8_666 2_565 ?
S2 Cu1 S2 109.59(5) 8_666 7_566 ?
P1 Cu1 Cu1 104.93(4) . 2_565 ?
P1 Cu1 S2 96.45(5) . 7_566 ?
P1 Cu1 S2 107.66(6) . 8_666 ?
N4 Cu1 Cu1 124.84(12) . 2_565 ?
N4 Cu1 S2 106.59(13) . 8_666 ?
N4 Cu1 S2 105.92(13) . 7_566 ?
N4 Cu1 P1 129.28(13) . . ?
N3 Ni1 N3 179.4(2) 2_565 . ?
N3 Ni1 N3 90.004(2) 8_666 . ?
N3 Ni1 N3 89.999(2) 7_566 . ?
N3 Ni1 N3 179.4(2) 8_666 7_566 ?
N3 Ni1 N3 90.001(2) 2_565 8_666 ?
N3 Ni1 N3 90.001(2) 2_565 7_566 ?
C13 S1 C18 90.0(2) . . ?
Cu1 S2 Cu1 69.98(5) 7_566 8_666 ?
C13 S2 Cu1 108.94(17) . 8_666 ?
C13 S2 Cu1 110.98(17) . 7_566 ?
C8 P1 Cu1 111.07(18) . . ?
C10 P1 Cu1 115.94(19) . . ?
C10 P1 C8 103.1(2) . . ?
C10 P1 C11 104.4(3) . . ?
C11 P1 Cu1 118.61(19) . . ?
C11 P1 C8 101.7(3) . . ?
N4 N3 Ni1 118.4(3) . . ?
C13 N3 Ni1 124.5(3) . . ?
C13 N3 N4 117.1(4) . . ?
N3 N4 Cu1 116.4(3) . . ?
C18 N4 Cu1 131.7(3) . . ?
C18 N4 N3 111.9(4) . . ?
C20 C5 H5 118.6 . . ?
C30 C5 H5 118.6 . . ?
C30 C5 C20 122.7(9) . . ?
S2 C13 S1 124.4(3) . . ?
N3 C13 S1 110.3(4) . . ?
N3 C13 S2 125.3(4) . . ?
S3 C18 S1 122.3(3) . . ?
N4 C18 S1 110.6(4) . . ?
N4 C18 S3 127.0(4) . . ?
P1 C8 H8A 109.0 . . ?
P1 C8 H8B 109.0 . . ?
C8 C8 P1 113.0(4) 2_565 . ?
C8 C8 H8A 109.0 2_565 . ?
C8 C8 H8B 109.0 2_565 . ?
H8A C8 H8B 107.8 . . ?
C15 C9 H9 120.4 . . ?
C15 C9 C16 119.2(8) . . ?
C16 C9 H9 120.4 . . ?
C14 C10 P1 123.0(5) . . ?
C20 C10 P1 118.3(5) . . ?
C20 C10 C14 118.6(6) . . ?
C12 C11 P1 122.9(5) . . ?
C16 C11 P1 117.6(5) . . ?
C16 C11 C12 119.5(6) . . ?
C11 C12 H12 119.1 . . ?
C23 C12 C11 121.8(7) . . ?
C23 C12 H12 119.1 . . ?
C10 C14 H14 120.5 . . ?
C10 C14 C17 119.0(9) . . ?
C17 C14 H14 120.5 . . ?
C9 C15 H15 118.9 . . ?
C23 C15 C9 122.1(8) . . ?
C23 C15 H15 118.9 . . ?
C9 C16 H16 120.4 . . ?
C11 C16 C9 119.3(7) . . ?
C11 C16 H16 120.4 . . ?
C14 C17 H17 119.5 . . ?
C30 C17 C14 121.0(9) . . ?
C30 C17 H17 119.5 . . ?
C5 C20 H20 119.7 . . ?
C10 C20 C5 120.7(8) . . ?
C10 C20 H20 119.7 . . ?
C12 C23 H23 121.0 . . ?
C15 C23 C12 117.9(8) . . ?
C15 C23 H23 121.0 . . ?
C5 C30 C17 117.9(8) . . ?
C5 C30 H30 121.0 . . ?
C17 C30 H30 121.0 . . ?
O28 Ni2 O28 87.8(3) 2_665 3_655 ?
O28 Ni2 O28 87.8(3) 2_665 4_565 ?
O28 Ni2 O28 87.8(3) . 4_565 ?
O28 Ni2 O28 157.5(16) . 2_665 ?
O28 Ni2 O28 87.8(3) . 3_655 ?
O28 Ni2 O28 157.5(16) 3_655 4_565 ?
O28 Ni2 O28A 93.5(13) . 3_655 ?
O28 Ni2 O28A 88.5(13) . 4_565 ?
O28 Ni2 O28A 173.4(9) 3_655 4_565 ?
O28 Ni2 O28A 16.6(8) 3_655 3_655 ?
O28 Ni2 O28A 93.5(13) 2_665 4_565 ?
O28 Ni2 O28A 93.5(13) 3_655 2_665 ?
O28 Ni2 O28A 16.6(8) 4_565 4_565 ?
O28 Ni2 O28A 88.5(13) 4_565 2_665 ?
O28 Ni2 O28A 88.5(13) 2_665 3_655 ?
O28 Ni2 O28A 173.4(10) 4_565 3_655 ?
O28 Ni2 O28A 16.6(8) 2_665 2_665 ?
O28 Ni2 O28A 173.4(10) . 2_665 ?
O6 Ni2 O28 101.2(8) . 3_655 ?
O6 Ni2 O28 101.2(8) . 4_565 ?
O6 Ni2 O28 101.2(8) . 2_665 ?
O6 Ni2 O28 101.2(8) . . ?
O6 Ni2 O28A 84.9(2) . 4_565 ?
O6 Ni2 O28A 84.9(2) . 3_655 ?
O6 Ni2 O28A 84.9(2) . 2_665 ?
O6 Ni2 O28A 84.9(2) . . ?
O2 Ni2 O28 78.8(8) . . ?
O2 Ni2 O28 78.8(8) . 2_665 ?
O2 Ni2 O28 78.8(8) . 4_565 ?
O2 Ni2 O28 78.8(8) . 3_655 ?
O2 Ni2 O6 180.0 . . ?
O2 Ni2 O28A 95.1(2) . 2_665 ?
O2 Ni2 O28A 95.1(2) . 4_565 ?
O2 Ni2 O28A 95.1(2) . 3_655 ?
O28A Ni2 O28A 89.54(4) 3_655 . ?
O28A Ni2 O28A 89.54(4) 4_565 . ?
O28A Ni2 O28A 89.54(4) 2_665 4_565 ?
O28A Ni2 O28A 169.7(4) 2_665 . ?
O28A Ni2 O28A 89.54(4) 2_665 3_655 ?
O28A Ni2 O28A 169.7(4) 4_565 3_655 ?
C21 N7 C25 120(2) . . ?
C3 N7 C21 115(2) . . ?
C3 N7 C25 123(3) . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3 O28 Ni2 125.9(19) . . ?
N7 C3 H3 120.1 . . ?
O28 C3 N7 120(2) . . ?
O28 C3 H3 120.1 . . ?
O3 C2 H2 120.7 . . ?
O3 C2 N1 118.6(15) . . ?
N1 C2 H2 120.7 . . ?
C2 N1 C1 119.6(11) . . ?
C2 N1 C6 123.1(13) . . ?
C6 N1 C1 117.4(13) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C6 H6C 109.5 . . ?
N1 C6 H6D 109.5 . . ?
N1 C6 H6E 109.5 . . ?
H6C C6 H6D 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
O3A C2A H2AA 118.7 . . ?
O3A C2A N1A 123(2) . . ?
N1A C2A H2AA 118.7 . . ?
C2A N1A C1A 127(2) . . ?
C2A N1A C6A 120(2) . . ?
C6A N1A C1A 112(2) . . ?
N1A C1A H1AA 109.5 . . ?
N1A C1A H1AB 109.5 . . ?
N1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N1A C6A H6AA 109.5 . . ?
N1A C6A H6AB 109.5 . . ?
N1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Ni2 O6 H6A 112.6 . . ?
Ni2 O6 H6A 113(10) . 3_655 ?
Ni2 O6 H6A 113(10) . 4_565 ?
Ni2 O6 H6A 112.59(2) . 2_665 ?
Ni2 O6 H6B 112.59(9) . 2_665 ?
Ni2 O6 H6B 112.6 . . ?
Ni2 O6 H6B 113(10) . 4_565 ?
Ni2 O6 H6B 113(10) . 3_655 ?
H6A O6 H6A 81.5 . 4_565 ?
H6A O6 H6A 81.5 2_665 3_655 ?
H6A O6 H6A 134.8 3_655 4_565 ?
H6A O6 H6A 81.5 . 3_655 ?
H6A O6 H6A 134.8 . 2_665 ?
H6A O6 H6A 81.5 2_665 4_565 ?
H6A O6 H6B 101.5 2_665 2_665 ?
H6A O6 H6B 129.1 . 4_565 ?
H6A O6 H6B 101.5 3_655 3_655 ?
H6A O6 H6B 22.1 3_655 2_665 ?
H6A O6 H6B 60.4 3_655 4_565 ?
H6A O6 H6B 129.1 4_565 2_665 ?
H6A O6 H6B 101.5 4_565 4_565 ?
H6A O6 H6B 101.5 . . ?
H6A O6 H6B 22.1 2_665 4_565 ?
H6A O6 H6B 22.1 . 3_655 ?
H6A O6 H6B 60.4 . 2_665 ?
H6A O6 H6B 129.1 2_665 3_655 ?
H6A O6 H6B 60.4 4_565 3_655 ?
H6B O6 H6A 22.1 . 4_565 ?
H6B O6 H6A 129.1 . 3_655 ?
H6B O6 H6A 60.4 . 2_665 ?
H6B O6 H6B 134.8 . 2_665 ?
H6B O6 H6B 81.5 2_665 3_655 ?
H6B O6 H6B 81.5 . 3_655 ?
H6B O6 H6B 134.8 3_655 4_565 ?
H6B O6 H6B 81.5 . 4_565 ?
H6B O6 H6B 81.5 2_665 4_565 ?
Ni2 O2 H2A 131.4 . . ?
Ni2 O2 H2B 131.4 . . ?
H2A O2 H2B 97.1 . . ?
C3A O28A Ni2 125.7(6) . . ?
O28A C3A H3A 118.7 . . ?
O28A C3A N7A 122.7(8) . . ?
N7A C3A H3A 118.7 . . ?
C3A N7A C21A 117.5(9) . . ?
C3A N7A C25A 123.4(9) . . ?
C25A N7A C21A 119.0(8) . . ?
N7A C21A H21D 109.5 . . ?
N7A C21A H21E 109.5 . . ?
N7A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N7A C25A H25D 109.5 . . ?
N7A C25A H25E 109.5 . . ?
N7A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 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
Cu1 S2 C13 S1 -143.9(3) 7_566 . . . ?
Cu1 S2 C13 S1 141.0(3) 8_666 . . . ?
Cu1 S2 C13 N3 37.1(5) 7_566 . . . ?
Cu1 S2 C13 N3 -38.1(5) 8_666 . . . ?
Cu1 P1 C8 C8 61.9(4) . . . 2_565 ?
Cu1 P1 C10 C14 -139.1(5) . . . . ?
Cu1 P1 C10 C20 38.3(6) . . . . ?
Cu1 P1 C11 C12 -156.6(5) . . . . ?
Cu1 P1 C11 C16 23.3(6) . . . . ?
Cu1 N4 C18 S1 179.8(3) . . . . ?
Cu1 N4 C18 S3 0.6(8) . . . . ?
Ni1 N3 N4 Cu1 -1.0(4) . . . . ?
Ni1 N3 N4 C18 179.4(3) . . . . ?
Ni1 N3 C13 S1 -178.8(2) . . . . ?
Ni1 N3 C13 S2 0.4(6) . . . . ?
P1 C10 C14 C17 177.8(7) . . . . ?
P1 C10 C20 C5 -178.0(7) . . . . ?
P1 C11 C12 C23 -178.9(6) . . . . ?
P1 C11 C16 C9 -179.1(8) . . . . ?
N3 Ni1 N3 N4 91.6(3) 7_566 . . . ?
N3 Ni1 N3 N4 -87.8(3) 8_666 . . . ?
N3 Ni1 N3 C13 91.4(4) 8_666 . . . ?
N3 Ni1 N3 C13 -89.2(4) 7_566 . . . ?
N3 N4 C18 S1 -0.6(5) . . . . ?
N3 N4 C18 S3 -179.8(4) . . . . ?
N4 N3 C13 S1 0.4(5) . . . . ?
N4 N3 C13 S2 179.6(3) . . . . ?
C13 S1 C18 S3 180.0(4) . . . . ?
C13 S1 C18 N4 0.7(4) . . . . ?
C13 N3 N4 Cu1 179.8(3) . . . . ?
C13 N3 N4 C18 0.1(6) . . . . ?
C18 S1 C13 S2 -179.8(3) . . . . ?
C18 S1 C13 N3 -0.6(4) . . . . ?
C8 P1 C10 C14 99.3(6) . . . . ?
C8 P1 C10 C20 -83.3(6) . . . . ?
C8 P1 C11 C12 -34.5(6) . . . . ?
C8 P1 C11 C16 145.4(6) . . . . ?
C9 C15 C23 C12 -2.0(17) . . . . ?
C10 P1 C8 C8 -173.2(3) . . . 2_565 ?
C10 P1 C11 C12 72.5(6) . . . . ?
C10 P1 C11 C16 -107.6(6) . . . . ?
C10 C14 C17 C30 0.2(16) . . . . ?
C11 P1 C8 C8 -65.2(4) . . . 2_565 ?
C11 P1 C10 C14 -6.6(6) . . . . ?
C11 P1 C10 C20 170.7(6) . . . . ?
C11 C12 C23 C15 -0.7(13) . . . . ?
C12 C11 C16 C9 0.8(12) . . . . ?
C14 C10 C20 C5 -0.6(12) . . . . ?
C14 C17 C30 C5 -0.9(18) . . . . ?
C15 C9 C16 C11 -3.3(16) . . . . ?
C16 C9 C15 C23 4.0(18) . . . . ?
C16 C11 C12 C23 1.2(11) . . . . ?
C20 C5 C30 C17 0.8(18) . . . . ?
C20 C10 C14 C17 0.5(12) . . . . ?
C30 C5 C20 C10 -0.1(17) . . . . ?
Ni2 O28 C3 N7 179(3) . . . . ?
Ni2 O28A C3A N7A -176.2(7) . . . . ?
C21 N7 C3 O28 -1(6) . . . . ?
C25 N7 C3 O28 -163(5) . . . . ?
O3 C2 N1 C1 175.2(15) . . . . ?
O3 C2 N1 C6 -4(2) . . . . ?
O3A C2A N1A C1A 0.0(4) . . . . ?
O3A C2A N1A C6A -179.9(3) . . . . ?
O28A C3A N7A C21A 179.8(9) . . . . ?
O28A C3A N7A C25A 2.1(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.771 129.6 30.5 '3 H2O'
2 0.750 0.750 0.229 129.6 30.7 '3 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.512
_oxdiff_exptl_absorpt_empirical_full_min 0.166
####################################################################### 
# 
# 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_ns-96_auto
_database_code_depnum_ccdc_archive 'CCDC 2441627'
loop_
_audit_author_name
_audit_author_address
'Nishtha Chaturvedi' BHU
_audit_update_record             
;
2025-12-09 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_audit_creation_date             2025-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 N4 Ni P2 S6, C13 H12 O P'
_chemical_formula_sum            'C43 H38 N4 Ni O P3 S6'
_chemical_formula_weight         970.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Ni S '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3069(2)
_cell_length_b                   14.2107(3)
_cell_length_c                   20.9064(3)
_cell_angle_alpha                96.5250(10)
_cell_angle_beta                 98.9700(10)
_cell_angle_gamma                100.841(2)
_cell_volume                     2368.11(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18752
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.8450
_cell_measurement_theta_min      3.1850
_shelx_estimated_absorpt_T_max   0.672
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    4.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32342
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.145
_diffrn_reflns_theta_min         2.163
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -22.00   0.50    0.41    --  -40.83 -20.00 168.00  182
  2  ω     22.00 113.00   0.50    0.41    --   40.83  20.00 -24.00  182
  3  ω    -31.00  27.00   0.50    0.41    --   40.83 -20.00 168.00  116
  4  ω   -155.00 -64.00   0.50    1.63    --  -82.50 -20.00 168.00  182
  5  ω     77.00 168.00   0.50    1.63    --   96.04  20.00 -24.00  182
  6  ω    -61.00  26.00   0.50    0.41    --  -40.83  54.00  90.00  174
  7  ω    -28.00  31.00   0.50    0.41    --  -40.83  21.00  60.00  118
  8  ω    -27.00  31.00   0.50    0.41    --  -40.83  20.00 -24.00  116
  9  ω     18.00  78.00   0.50    0.41    --   40.83-104.00  90.00  120
 10  ω     18.00  78.00   0.50    0.41    --   40.83-104.00   0.00  120
 11  ω    -35.00  24.00   0.50    0.41    --   40.83 -11.00  60.00  118
 12  ω     41.00 100.00   0.50    0.41    --   40.83-138.00 -90.00  118
 13  ω    -35.00  24.00   0.50    0.41    --   40.83 -11.00-150.00  118
 14  ω     14.00  43.00   0.50    0.41    --   40.83  78.00 -86.10   58
 15  ω      9.00  42.00   0.50    0.41    --   40.83  92.00 -16.58   66
 16  ω    -35.00  24.00   0.50    0.41    --   40.83 -11.00 -60.00  118
 17  ω      8.00  35.00   0.50    0.41    --   40.83  93.00  85.61   54
 18  ω      9.00  42.00   0.50    0.41    --   40.83  92.00-163.23   66
 19  ω      8.00  35.00   0.50    0.41    --   40.83  93.00 -61.31   54
 20  ω    -47.00 -15.00   0.50    1.63    --  -82.50  42.00 120.00   64
 21  ω    -47.00 -15.00   0.50    1.63    --  -82.50  42.00-180.00   64
 22  ω    -47.00 -15.00   0.50    1.63    --  -82.50  42.00-120.00   64
 23  ω    -47.00 -15.00   0.50    1.63    --  -82.50  42.00-150.00   64
 24  ω    -47.00 -15.00   0.50    1.63    --  -82.50  42.00  30.00   64
 25  ω    -47.00 -15.00   0.50    1.63    --  -82.50  42.00 -90.00   64
 26  ω    -47.00 -15.00   0.50    1.63    --  -82.50  42.00   0.00   64
 27  ω    -80.00  -9.00   0.50    1.63    --  -82.50  96.00-120.00  142
 28  ω     71.00 169.00   0.50    1.63    --   96.04  17.00 -90.00  196
 29  ω     99.00 160.00   0.50    1.63    --   96.04 117.00-150.00  122
 30  ω     28.00  83.00   0.50    1.63    --   96.04 -68.00 150.00  110
 31  ω     81.00 164.00   0.50    1.63    --   96.04 145.00 120.00  166
 32  ω     28.00  68.00   0.50    1.63    --   96.04 -59.00 150.00   80
 33  ω     32.00 110.00   0.50    1.63    --   96.04-117.00   0.00  156
 34  ω     32.00 110.00   0.50    1.63    --   96.04-117.00 120.00  156
 35  ω     81.00 166.00   0.50    1.63    --   96.04  25.00  60.00  170
 36  ω     29.00  57.00   0.50    1.63    --   96.04 -50.00-120.00   56
 37  ω     29.00  57.00   0.50    1.63    --   96.04 -50.00 -60.00   56
 38  ω     29.00  57.00   0.50    1.63    --   96.04 -50.00   0.00   56
 39  ω     23.00 106.00   0.50    1.63    --   96.04 -96.00  90.00  166
 40  ω     44.00 127.00   0.50    1.63    --   96.04-145.00-120.00  166
 41  ω     79.00 162.00   0.50    1.63    --   96.04  42.00 -90.00  166
 42  ω     29.00  57.00   0.50    1.63    --   96.04 -50.00 120.00   56
 43  ω     27.00 105.00   0.50    1.63    --   96.04 -77.00-120.00  156
 44  ω     32.00 110.00   0.50    1.63    --   96.04-117.00-120.00  156
 45  ω     23.00 106.00   0.50    1.63    --   96.04 -96.00 120.00  166
 46  ω    105.00 170.00   0.50    1.63    --   96.04  96.00 120.00  130
 47  ω     44.00 127.00   0.50    1.63    --   96.04-145.00 120.00  166
 48  ω     32.00 110.00   0.50    1.63    --   96.04-117.00 -30.00  156
 49  ω     99.00 160.00   0.50    1.63    --   96.04 117.00 150.00  122
 50  ω     28.00  83.00   0.50    1.63    --   96.04 -68.00-150.00  110
 51  ω     72.00 164.00   0.50    1.63    --   96.04  68.00-120.00  184
 52  ω     23.00 106.00   0.50    1.63    --   96.04 -96.00-150.00  166
 53  ω     82.00 164.00   0.50    1.63    --   96.04  33.00 150.00  164
 54  ω     81.00 164.00   0.50    1.63    --   96.04 145.00 150.00  166
 55  ω     28.00  68.00   0.50    1.63    --   96.04 -59.00 120.00   80
 56  ω     27.00 105.00   0.50    1.63    --   96.04 -77.00 120.00  156
 57  ω     28.00  83.00   0.50    1.63    --   96.04 -68.00 -60.00  110
 58  ω   -109.00 -14.00   0.50    0.41    --  -40.83 -77.00 120.00  190
 59  ω   -108.00 -21.00   0.50    0.41    --  -40.83 -54.00   0.00  174
 60  ω     10.00  43.00   0.50    0.41    --   40.83  88.00  25.28   66
 61  ω     21.00 108.00   0.50    0.41    --   40.83  54.00   0.00  174
 62  ω     14.00  43.00   0.50    0.41    --   40.83  79.00 129.01   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1185575000
_diffrn_orient_matrix_UB_12      -0.0705126000
_diffrn_orient_matrix_UB_13      -0.0063424000
_diffrn_orient_matrix_UB_21      -0.1508980000
_diffrn_orient_matrix_UB_22      -0.0857073000
_diffrn_orient_matrix_UB_23      -0.0191498000
_diffrn_orient_matrix_UB_31      -0.0067922000
_diffrn_orient_matrix_UB_32      0.0116706000
_diffrn_orient_matrix_UB_33      -0.0726765000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6909
_reflns_number_total             8551
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8551
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+1.9727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1100
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C15-C39 = C43-C37 = C42A-C34A
 1.39 with sigma of 0.02
 C39A-C15 = C43A-C37A = C42-C34
 1.39 with sigma of 0.02
 C3-C13 = C13-C23 = C23-C22 = C22-C25 = C25-C19 = C19-C3
 1.39 with sigma of 0.01
 C1-C18 = C18-C28 = C28-C26 = C26-C29 = C29-C20 = C20-C1
 1.39 with sigma of 0.01
 C15-C34 \\sim C15-C34A
 with sigma of 0.02
 C15-C39 \\sim C15-C39A
 with sigma of 0.02
 C34-C42 \\sim C34A-C42A
 with sigma of 0.02
 C37-C42 \\sim C37A-C42A
 with sigma of 0.02
 C37-C43 \\sim C37A-C43A
 with sigma of 0.02
 C39-C43 \\sim C39A-C43A
 with sigma of 0.02
 C15-C42 \\sim C15-C42A
 with sigma of 0.04
 C15-C43 \\sim C15-C43A
 with sigma of 0.04
 C34-C37 \\sim C34A-C37A
 with sigma of 0.04
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C42-C43 \\sim C42A-C43A
 with sigma of 0.04
 C16-C31 \\sim C16-C31A
 with sigma of 0.02
 C16-C32 \\sim C16-C32A
 with sigma of 0.02
 C31-C35 \\sim C31A-C35A
 with sigma of 0.02
 C32-C40 \\sim C32A-C40A
 with sigma of 0.02
 C35-C41 \\sim C35A-C41A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C16-C35 \\sim C16-C35A
 with sigma of 0.04
 C16-C40 \\sim C16-C40A
 with sigma of 0.04
 C31-C41 \\sim C31A-C41A
 with sigma of 0.04
 C32-C41 \\sim C32A-C41A
 with sigma of 0.04
 C35-C40 \\sim C35A-C40A
 with sigma of 0.04
 C12-C24 \\sim C12-C24A
 with sigma of 0.02
 C12-C38 \\sim C12-C38A
 with sigma of 0.02
 C24-C30 \\sim C24A-C30A
 with sigma of 0.02
 C38-C36 \\sim C38A-C36A
 with sigma of 0.02
 C30-C33 \\sim C30A-C33A
 with sigma of 0.02
 C36-C33 \\sim C36A-C33A
 with sigma of 0.02
 C12-C30 \\sim C12-C30A
 with sigma of 0.04
 C12-C36 \\sim C12-C36A
 with sigma of 0.04
 C24-C33 \\sim C24A-C33A
 with sigma of 0.04
 C38-C33 \\sim C38A-C33A
 with sigma of 0.04
 C30-C36 \\sim C30A-C36A
 with sigma of 0.04
 C3-C23 \\sim C13-C22 \\sim C23-C25 \\sim C22-C19 \\sim C25-C3 \\sim C19-C13
 with sigma of 0.02
 C1-C28 \\sim C18-C26 \\sim C28-C29 \\sim C26-C20 \\sim C29-C1 \\sim C20-C18
 with sigma of 0.02
3. Restrained planarity
 C39, C15, C34, C42, C37, C43
 with sigma of 0.1
 C3, C13, C23, C22, C25, C19
 with sigma of 0.1
 C1, C18, C28, C26, C29, C20
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C31) = Uanis(C35) = Uanis(C41) = Uanis(C40) = Uanis(C32)
Uanis(C31A) = Uanis(C35A) = Uanis(C41A) = Uanis(C40A) = Uanis(C32A)
Uanis(C38) = Uanis(C36) = Uanis(C33) = Uanis(C30) = Uanis(C24)
Uanis(C24A) = Uanis(C30A) = Uanis(C33A) = Uanis(C36A) = Uanis(C38A)
5. Others
 Sof(C24A)=Sof(H24A)=Sof(C30A)=Sof(H30A)=Sof(C33A)=Sof(H33A)=Sof(C36A)=
 Sof(H36A)=Sof(C38A)=Sof(H38A)=1-FVAR(1)
 Sof(C24)=Sof(H24)=Sof(C38)=Sof(H38)=Sof(C30)=Sof(H30)=Sof(C36)=Sof(H36)=
 Sof(C33)=Sof(H33)=FVAR(1)
 Fixed Sof: C31(0.45) H31(0.45) C32(0.45) H32(0.45) C34(0.5) H34(0.5)
 C35(0.45) H35(0.45) C37(0.5) H37(0.5) C39(0.5) H39(0.5) C40(0.45) H40(0.45)
 C41(0.45) H41(0.45) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C39A(0.5) H39A(0.5)
 C43A(0.5) H43A(0.5) C37A(0.5) H37A(0.5) C42A(0.5) H42A(0.5) C34A(0.5)
 H34A(0.5) C40A(0.55) H40A(0.55) C41A(0.55) H41A(0.55) C35A(0.55) H35A(0.55)
 C31A(0.55) H31A(0.55) C32A(0.55) H32A(0.55)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C8(H8A,H8B), C11(H11A,H11B)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C5(H5), C7(H7), C13(H13), C14(H14), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28),
  C29(H29), C31(H31), C32(H32), C34(H34), C35(H35), C37(H37), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C39A(H39A), C43A(H43A), C37A(H37A),
 C42A(H42A), C34A(H34A), C40A(H40A), C41A(H41A), C35A(H35A), C31A(H31A),
 C32A(H32A), C24(H24), C38(H38), C30(H30), C36(H36), C33(H33), C24A(H24A),
 C30A(H30A), C33A(H33A), C36A(H36A), C38A(H38A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.69595(5) 0.24733(3) 0.30047(2) 0.03797(13) Uani 1 1 d . . . . .
P1 P 0.60593(9) 0.35157(5) 0.36092(3) 0.03860(16) Uani 1 1 d . . . . .
S1 S 0.95243(8) 0.31990(5) 0.35483(4) 0.04297(17) Uani 1 1 d . . . . .
P2 P 0.43760(9) 0.18747(6) 0.25544(4) 0.04309(18) Uani 1 1 d . . . . .
P3 P 0.58298(9) 0.56269(5) 0.10424(4) 0.04043(17) Uani 1 1 d . . . . .
S2 S 1.15282(10) 0.27069(6) 0.47431(4) 0.05001(19) Uani 1 1 d . . . . .
S4 S 0.78060(11) 0.13171(6) 0.23923(4) 0.0529(2) Uani 1 1 d . . . . .
S3 S 1.20997(12) 0.11382(6) 0.55725(5) 0.0657(3) Uani 1 1 d . . . . .
S5 S 0.82978(16) 0.15243(7) 0.10010(5) 0.0758(3) Uani 1 1 d . . . . .
S6 S 0.8182(2) 0.28219(10) -0.00479(6) 0.1047(5) Uani 1 1 d . . . . .
O1 O 0.6959(2) 0.49751(15) 0.12528(11) 0.0507(5) Uani 1 1 d . . . . .
N3 N 0.7516(3) 0.28228(18) 0.17687(12) 0.0469(6) Uani 1 1 d . . . . .
N2 N 0.9640(3) 0.11052(19) 0.45602(14) 0.0566(7) Uani 1 1 d . . . . .
H2 H 0.917323 0.053082 0.460916 0.068 Uiso 1 1 calc R U . . .
N1 N 0.8955(3) 0.15369(19) 0.40603(13) 0.0526(6) Uani 1 1 d . . . . .
N4 N 0.7594(3) 0.31418(19) 0.11757(13) 0.0535(7) Uani 1 1 d . . . . .
H4 H 0.738872 0.369933 0.111547 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6677(4) 0.4747(2) 0.34584(13) 0.0411(6) Uani 1 1 d . . . . .
C1 C 0.3896(3) 0.5380(2) 0.13410(13) 0.0415(6) Uani 1 1 d D . . . .
C2 C 0.9848(3) 0.2394(2) 0.40852(14) 0.0401(6) Uani 1 1 d . . . . .
C3 C 0.6642(3) 0.3518(2) 0.44838(14) 0.0434(7) Uani 1 1 d D . . . .
C4 C 0.5316(4) 0.5527(2) 0.01659(15) 0.0486(7) Uani 1 1 d . . . . .
H4A H 0.446536 0.589332 0.005279 0.058 Uiso 1 1 calc R U . . .
H4B H 0.629696 0.580924 0.000049 0.058 Uiso 1 1 calc R U . . .
C5 C 0.7766(4) 0.4974(2) 0.30333(14) 0.0450(7) Uani 1 1 d . . . . .
H5 H 0.818439 0.448648 0.282194 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6031(4) 0.5492(2) 0.37594(15) 0.0519(8) Uani 1 1 d . . . . .
H7 H 0.528343 0.535288 0.404090 0.062 Uiso 1 1 calc R U . . .
C8 C 0.3203(4) 0.2818(2) 0.27190(15) 0.0492(7) Uani 1 1 d . . . . .
H8A H 0.342308 0.331558 0.244379 0.059 Uiso 1 1 calc R U . . .
H8B H 0.201585 0.254280 0.263028 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7843(4) 0.1965(2) 0.17503(15) 0.0482(7) Uani 1 1 d . . . . .
C6 C 1.1013(4) 0.1568(2) 0.49659(15) 0.0488(7) Uani 1 1 d . . . . .
C11 C 0.3771(4) 0.3244(2) 0.34340(15) 0.0482(7) Uani 1 1 d . . . . .
H11A H 0.333942 0.278638 0.370788 0.058 Uiso 1 1 calc R U . . .
H11B H 0.335999 0.383187 0.352476 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3530(4) 0.0911(2) 0.29834(16) 0.0504(7) Uani 1 1 d D . . . .
C13 C 0.7747(4) 0.4281(2) 0.48957(14) 0.0541(8) Uani 1 1 d D . . . .
H13 H 0.815545 0.484109 0.473076 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7614(5) 0.6644(3) 0.32282(17) 0.0609(9) Uani 1 1 d . . . . .
H14 H 0.794534 0.728082 0.315866 0.073 Uiso 1 1 calc R U . . .
C15 C 0.6797(4) 0.6887(2) 0.13028(15) 0.0498(7) Uani 1 1 d D . . . .
C16 C 0.3720(4) 0.1429(2) 0.16890(16) 0.0582(7) Uani 1 1 d D . . . .
C17 C 0.8238(4) 0.5918(2) 0.29198(16) 0.0543(8) Uani 1 1 d . . . . .
H17 H 0.897537 0.606350 0.263558 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3945(4) 0.5283(3) 0.19928(15) 0.0617(9) Uani 1 1 d D . . . .
H18 H 0.496481 0.535411 0.226958 0.074 Uiso 1 1 calc R U . . .
C19 C 0.6052(4) 0.2694(2) 0.47442(16) 0.0562(8) Uani 1 1 d D . . . .
H19 H 0.530566 0.217648 0.447636 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2361(4) 0.5260(3) 0.09392(16) 0.0585(9) Uani 1 1 d D . . . .
H20 H 0.230699 0.532362 0.049903 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6498(5) 0.6422(3) 0.36398(17) 0.0607(9) Uani 1 1 d . . . . .
H21 H 0.605805 0.691056 0.383845 0.073 Uiso 1 1 calc R U . . .
C22 C 0.7657(5) 0.3390(3) 0.57973(17) 0.0703(10) Uani 1 1 d D . . . .
H22 H 0.799885 0.334572 0.623604 0.084 Uiso 1 1 calc R U . . .
C23 C 0.8248(5) 0.4216(3) 0.55495(16) 0.0686(10) Uani 1 1 d D . . . .
H23 H 0.898655 0.473225 0.582154 0.082 Uiso 1 1 calc R U . . .
C25 C 0.6559(5) 0.2630(3) 0.53960(17) 0.0689(10) Uani 1 1 d D . . . .
H25 H 0.615645 0.207186 0.556379 0.083 Uiso 1 1 calc R U . . .
C26 C 0.0978(4) 0.4954(3) 0.18337(18) 0.0675(10) Uani 1 1 d D . . . .
H26 H -0.000193 0.480512 0.199853 0.081 Uiso 1 1 calc R U . . .
C27 C 0.7991(5) 0.2582(3) 0.06955(17) 0.0655(10) Uani 1 1 d . . . . .
C28 C 0.2482(4) 0.5080(3) 0.22357(18) 0.0696(10) Uani 1 1 d D . . . .
H28 H 0.252614 0.502957 0.267742 0.083 Uiso 1 1 calc R U . . .
C29 C 0.0912(4) 0.5046(3) 0.11840(18) 0.0704(11) Uani 1 1 d D . . . .
H29 H -0.011352 0.496423 0.090897 0.084 Uiso 1 1 calc R U . . .
C31 C 0.3691(13) 0.2047(10) 0.1240(6) 0.0582(7) Uani 0.45 1 d D . P A 1
H31 H 0.392660 0.271101 0.138113 0.070 Uiso 0.45 1 calc R U P A 1
C32 C 0.3677(12) 0.0441(9) 0.1477(6) 0.0582(7) Uani 0.45 1 d D . P A 1
H32 H 0.389441 0.002836 0.178028 0.070 Uiso 0.45 1 calc R U P A 1
C34 C 0.8498(13) 0.7146(11) 0.1444(6) 0.060(4) Uani 0.5 1 d D . P B 1
H34 H 0.911843 0.666683 0.142127 0.072 Uiso 0.5 1 calc R U P B 1
C35 C 0.2689(11) 0.1768(7) 0.0593(5) 0.0582(7) Uani 0.45 1 d D . P A -1
H35 H 0.246262 0.220908 0.031254 0.070 Uiso 0.45 1 calc R U P A -1
C37 C 0.843(3) 0.8831(13) 0.1598(13) 0.090(9) Uani 0.5 1 d D . P B 1
H37 H 0.897688 0.947788 0.167861 0.108 Uiso 0.5 1 calc R U P B 1
C39 C 0.593(2) 0.7625(10) 0.1313(8) 0.086(6) Uani 0.5 1 d D . P B 1
H39 H 0.477625 0.746868 0.122160 0.104 Uiso 0.5 1 calc R U P B 1
C40 C 0.2629(11) 0.0154(7) 0.0765(4) 0.0582(7) Uani 0.45 1 d D . P A -1
H40 H 0.237434 -0.050176 0.059781 0.070 Uiso 0.45 1 calc R U P A -1
C41 C 0.3104(11) 0.0697(7) 0.0376(4) 0.0582(7) Uani 0.45 1 d D . P A 1
H41 H 0.281770 0.044581 -0.006693 0.070 Uiso 0.45 1 calc R U P A 1
C42 C 0.932(2) 0.8109(12) 0.1622(8) 0.088(6) Uani 0.5 1 d D . P B 1
H42 H 1.047367 0.826498 0.175570 0.105 Uiso 0.5 1 calc R U P B 1
C43 C 0.673(2) 0.8592(11) 0.1455(10) 0.105(7) Uani 0.5 1 d D . P B 1
H43 H 0.611373 0.907417 0.145359 0.126 Uiso 0.5 1 calc R U P B 1
C39A C 0.593(2) 0.7527(11) 0.1564(8) 0.077(4) Uani 0.5 1 d D . P B 2
H39A H 0.483263 0.731454 0.161764 0.092 Uiso 0.5 1 calc R U P B 2
C43A C 0.672(3) 0.8495(12) 0.1745(9) 0.098(6) Uani 0.5 1 d D . P B 2
H43A H 0.617029 0.893254 0.193928 0.118 Uiso 0.5 1 calc R U P B 2
C37A C 0.829(3) 0.8802(12) 0.1640(17) 0.130(16) Uani 0.5 1 d D . P B 2
H37A H 0.881252 0.945089 0.176417 0.156 Uiso 0.5 1 calc R U P B 2
C42A C 0.914(2) 0.8174(11) 0.1352(8) 0.088(5) Uani 0.5 1 d D . P B 2
H42A H 1.018929 0.840093 0.126205 0.106 Uiso 0.5 1 calc R U P B 2
C34A C 0.8393(14) 0.7195(11) 0.1199(7) 0.068(4) Uani 0.5 1 d D . P B 2
H34A H 0.896903 0.675392 0.102788 0.082 Uiso 0.5 1 calc R U P B 2
C40A C 0.3311(11) 0.1701(7) 0.0561(4) 0.0816(15) Uani 0.55 1 d D . P A 1
H40A H 0.320188 0.211761 0.025154 0.098 Uiso 0.55 1 calc R U P A 1
C41A C 0.2417(11) 0.0818(7) 0.0367(4) 0.0816(15) Uani 0.55 1 d D . P A -1
H41A H 0.206988 0.061238 -0.008039 0.098 Uiso 0.55 1 calc R U P A -1
C35A C 0.3302(11) 0.0093(7) 0.0807(4) 0.0816(15) Uani 0.55 1 d D . P A 1
H35A H 0.319098 -0.056372 0.066315 0.098 Uiso 0.55 1 calc R U P A 1
C31A C 0.3242(12) 0.0464(9) 0.1441(6) 0.0816(15) Uani 0.55 1 d D . P A -1
H31A H 0.332182 0.000497 0.172186 0.098 Uiso 0.55 1 calc R U P A -1
C32A C 0.3313(13) 0.2077(11) 0.1253(6) 0.0816(15) Uani 0.55 1 d D . P A -1
H32A H 0.347034 0.273141 0.141440 0.098 Uiso 0.55 1 calc R U P A -1
C24 C 0.1843(14) 0.0529(16) 0.2944(12) 0.083(3) Uani 0.46(3) 1 d D . P C 1
H24 H 0.106602 0.076971 0.267488 0.100 Uiso 0.46(3) 1 calc R U P C 1
C38 C 0.4629(16) 0.0444(13) 0.3331(9) 0.083(3) Uani 0.46(3) 1 d D . P C 1
H38 H 0.576996 0.064090 0.334928 0.100 Uiso 0.46(3) 1 calc R U P C 1
C30 C 0.1282(15) -0.0199(13) 0.3294(9) 0.083(3) Uani 0.46(3) 1 d D . P C 1
H30 H 0.014582 -0.040659 0.328132 0.100 Uiso 0.46(3) 1 calc R U P C 1
C36 C 0.4030(13) -0.0313(15) 0.3648(12) 0.083(3) Uani 0.46(3) 1 d D . P C 1
H36 H 0.478172 -0.062976 0.386640 0.100 Uiso 0.46(3) 1 calc R U P C 1
C33 C 0.2383(16) -0.0607(14) 0.3652(8) 0.083(3) Uani 0.46(3) 1 d D . P C 1
H33 H 0.201775 -0.108378 0.389764 0.100 Uiso 0.46(3) 1 calc R U P C 1
C24A C 0.1807(11) 0.0656(10) 0.2927(8) 0.0622(19) Uani 0.54(3) 1 d D . P C 2
H24A H 0.112491 0.093619 0.264320 0.075 Uiso 0.54(3) 1 calc R U P C 2
C30A C 0.1113(12) -0.0003(8) 0.3285(6) 0.0622(19) Uani 0.54(3) 1 d D . P C 2
H30A H -0.003982 -0.020162 0.322482 0.075 Uiso 0.54(3) 1 calc R U P C 2
C33A C 0.2104(14) -0.0372(9) 0.3731(5) 0.0622(19) Uani 0.54(3) 1 d D . P C 2
H33A H 0.162129 -0.083469 0.396416 0.075 Uiso 0.54(3) 1 calc R U P C 2
C36A C 0.3837(12) -0.0063(9) 0.3844(6) 0.0622(19) Uani 0.54(3) 1 d D . P C 2
H36A H 0.450835 -0.027667 0.417152 0.075 Uiso 0.54(3) 1 calc R U P C 2
C38A C 0.4531(13) 0.0571(8) 0.3454(5) 0.0622(19) Uani 0.54(3) 1 d D . P C 2
H38A H 0.568301 0.076811 0.351178 0.075 Uiso 0.54(3) 1 calc R U P C 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
Ni1 P1 2.1533(8) . ?
Ni1 S1 2.2464(8) . ?
Ni1 P2 2.1719(8) . ?
Ni1 S4 2.2517(9) . ?
P1 C10 1.806(3) . ?
P1 C3 1.816(3) . ?
P1 C11 1.836(3) . ?
S1 C2 1.719(3) . ?
P2 C8 1.832(3) . ?
P2 C12 1.813(3) . ?
P2 C16 1.809(3) . ?
P3 O1 1.491(2) . ?
P3 C1 1.801(3) . ?
P3 C4 1.798(3) . ?
P3 C15 1.802(3) . ?
S2 C2 1.751(3) . ?
S2 C6 1.730(3) . ?
S4 C9 1.713(3) . ?
S3 C6 1.680(3) . ?
S5 C9 1.744(3) . ?
S5 C27 1.744(4) . ?
S6 C27 1.654(4) . ?
N3 N4 1.374(4) . ?
N3 C9 1.295(4) . ?
N2 H2 0.8600 . ?
N2 N1 1.373(3) . ?
N2 C6 1.320(4) . ?
N1 C2 1.292(4) . ?
N4 H4 0.8600 . ?
N4 C27 1.331(4) . ?
C10 C5 1.385(4) . ?
C10 C7 1.404(4) . ?
C1 C18 1.380(4) . ?
C1 C20 1.383(4) . ?
C3 C13 1.388(4) . ?
C3 C19 1.387(4) . ?
C4 C4 1.534(6) 2_665 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C17 1.383(4) . ?
C7 H7 0.9300 . ?
C7 C21 1.369(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C11 1.513(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C24 1.391(11) . ?
C12 C38 1.390(11) . ?
C12 C24A 1.392(9) . ?
C12 C38A 1.378(9) . ?
C13 H13 0.9300 . ?
C13 C23 1.384(4) . ?
C14 H14 0.9300 . ?
C14 C17 1.379(5) . ?
C14 C21 1.378(5) . ?
C15 C34 1.367(11) . ?
C15 C39 1.377(10) . ?
C15 C39A 1.381(10) . ?
C15 C34A 1.375(11) . ?
C16 C31 1.358(14) . ?
C16 C32 1.415(12) . ?
C16 C31A 1.369(12) . ?
C16 C32A 1.417(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C28 1.382(4) . ?
C19 H19 0.9300 . ?
C19 C25 1.380(4) . ?
C20 H20 0.9300 . ?
C20 C29 1.375(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.374(5) . ?
C22 C25 1.373(5) . ?
C23 H23 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C28 1.362(5) . ?
C26 C29 1.373(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C31 H31 0.9300 . ?
C31 C35 1.443(16) . ?
C31 C40A 1.414(14) . ?
C32 H32 0.9300 . ?
C32 C40 1.570(14) . ?
C32 C35A 1.398(13) . ?
C34 H34 0.9300 . ?
C34 C42 1.390(10) . ?
C35 H35 0.9300 . ?
C35 C41 1.653(13) . ?
C35 C40A 0.555(11) . ?
C35 C41A 1.343(12) . ?
C35 C32A 1.384(13) . ?
C37 H37 0.9300 . ?
C37 C42 1.377(15) . ?
C37 C43 1.362(12) . ?
C39 H39 0.9300 . ?
C39 C43 1.385(12) . ?
C40 H40 0.9300 . ?
C40 C41 1.242(15) . ?
C40 C41A 1.346(13) . ?
C40 C35A 0.577(10) . ?
C40 C31A 1.414(13) . ?
C41 H41 0.9300 . ?
C41 C40A 1.407(12) . ?
C41 C41A 0.625(10) . ?
C41 C35A 1.326(12) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C39A H39A 0.9300 . ?
C39A C43A 1.390(13) . ?
C43A H43A 0.9300 . ?
C43A C37A 1.360(13) . ?
C37A H37A 0.9300 . ?
C37A C42A 1.375(15) . ?
C42A H42A 0.9300 . ?
C42A C34A 1.390(10) . ?
C34A H34A 0.9300 . ?
C40A H40A 0.9300 . ?
C40A C41A 1.315(14) . ?
C40A C32A 1.483(16) . ?
C41A H41A 0.9300 . ?
C41A C35A 1.655(13) . ?
C35A H35A 0.9300 . ?
C35A C31A 1.382(15) . ?
C31A H31A 0.9300 . ?
C32A H32A 0.9300 . ?
C24 H24 0.9300 . ?
C24 C30 1.384(11) . ?
C38 H38 0.9300 . ?
C38 C36 1.381(11) . ?
C30 H30 0.9300 . ?
C30 C33 1.349(10) . ?
C36 H36 0.9300 . ?
C36 C33 1.355(10) . ?
C33 H33 0.9300 . ?
C24A H24A 0.9300 . ?
C24A C30A 1.365(9) . ?
C30A H30A 0.9300 . ?
C30A C33A 1.362(9) . ?
C33A H33A 0.9300 . ?
C33A C36A 1.398(9) . ?
C36A H36A 0.9300 . ?
C36A C38A 1.387(9) . ?
C38A H38A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 S1 86.50(3) . . ?
P1 Ni1 P2 87.22(3) . . ?
P1 Ni1 S4 176.79(4) . . ?
S1 Ni1 S4 95.29(3) . . ?
P2 Ni1 S1 173.68(4) . . ?
P2 Ni1 S4 90.96(3) . . ?
C10 P1 Ni1 113.92(10) . . ?
C10 P1 C3 107.15(13) . . ?
C10 P1 C11 105.32(14) . . ?
C3 P1 Ni1 114.63(10) . . ?
C3 P1 C11 105.74(14) . . ?
C11 P1 Ni1 109.38(10) . . ?
C2 S1 Ni1 100.00(10) . . ?
C8 P2 Ni1 106.96(10) . . ?
C12 P2 Ni1 109.29(10) . . ?
C12 P2 C8 104.39(15) . . ?
C16 P2 Ni1 122.99(12) . . ?
C16 P2 C8 105.14(15) . . ?
C16 P2 C12 106.56(16) . . ?
O1 P3 C1 112.41(13) . . ?
O1 P3 C4 112.18(14) . . ?
O1 P3 C15 112.03(14) . . ?
C1 P3 C15 108.55(14) . . ?
C4 P3 C1 107.25(14) . . ?
C4 P3 C15 103.97(14) . . ?
C6 S2 C2 90.08(14) . . ?
C9 S4 Ni1 92.24(10) . . ?
C9 S5 C27 90.44(16) . . ?
C9 N3 N4 110.1(2) . . ?
N1 N2 H2 119.9 . . ?
C6 N2 H2 119.9 . . ?
C6 N2 N1 120.3(3) . . ?
C2 N1 N2 109.2(2) . . ?
N3 N4 H4 120.3 . . ?
C27 N4 N3 119.5(3) . . ?
C27 N4 H4 120.3 . . ?
C5 C10 P1 120.9(2) . . ?
C5 C10 C7 118.6(3) . . ?
C7 C10 P1 120.5(2) . . ?
C18 C1 P3 118.8(2) . . ?
C18 C1 C20 118.6(3) . . ?
C20 C1 P3 122.6(2) . . ?
S1 C2 S2 120.07(17) . . ?
N1 C2 S1 126.4(2) . . ?
N1 C2 S2 113.5(2) . . ?
C13 C3 P1 123.0(2) . . ?
C19 C3 P1 118.5(2) . . ?
C19 C3 C13 118.3(3) . . ?
P3 C4 H4A 109.1 . . ?
P3 C4 H4B 109.1 . . ?
C4 C4 P3 112.5(3) 2_665 . ?
C4 C4 H4A 109.1 2_665 . ?
C4 C4 H4B 109.1 2_665 . ?
H4A C4 H4B 107.8 . . ?
C10 C5 H5 119.7 . . ?
C17 C5 C10 120.7(3) . . ?
C17 C5 H5 119.7 . . ?
C10 C7 H7 119.9 . . ?
C21 C7 C10 120.2(3) . . ?
C21 C7 H7 119.9 . . ?
P2 C8 H8A 110.3 . . ?
P2 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C11 C8 P2 107.0(2) . . ?
C11 C8 H8A 110.3 . . ?
C11 C8 H8B 110.3 . . ?
S4 C9 S5 123.08(18) . . ?
N3 C9 S4 123.6(2) . . ?
N3 C9 S5 113.3(2) . . ?
S3 C6 S2 125.88(18) . . ?
N2 C6 S2 106.8(2) . . ?
N2 C6 S3 127.3(2) . . ?
P1 C11 H11A 110.1 . . ?
P1 C11 H11B 110.1 . . ?
C8 C11 P1 108.2(2) . . ?
C8 C11 H11A 110.1 . . ?
C8 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
C24 C12 P2 125.2(6) . . ?
C38 C12 P2 118.4(6) . . ?
C38 C12 C24 116.1(9) . . ?
C24A C12 P2 118.0(5) . . ?
C38A C12 P2 121.5(5) . . ?
C38A C12 C24A 119.2(6) . . ?
C3 C13 H13 119.7 . . ?
C23 C13 C3 120.7(3) . . ?
C23 C13 H13 119.7 . . ?
C17 C14 H14 120.1 . . ?
C21 C14 H14 120.1 . . ?
C21 C14 C17 119.8(3) . . ?
C34 C15 P3 118.8(7) . . ?
C34 C15 C39 117.0(10) . . ?
C39 C15 P3 123.9(8) . . ?
C39A C15 P3 120.8(9) . . ?
C34A C15 P3 117.7(7) . . ?
C34A C15 C39A 121.4(11) . . ?
C31 C16 P2 121.1(6) . . ?
C31 C16 C32 119.0(8) . . ?
C31 C16 C31A 115.6(8) . . ?
C31 C16 C32A 13.4(8) . . ?
C32 C16 P2 117.8(5) . . ?
C32 C16 C32A 122.9(8) . . ?
C31A C16 P2 123.3(6) . . ?
C31A C16 C32 15.0(6) . . ?
C31A C16 C32A 115.9(7) . . ?
C32A C16 P2 119.3(6) . . ?
C5 C17 H17 120.0 . . ?
C14 C17 C5 120.0(3) . . ?
C14 C17 H17 120.0 . . ?
C1 C18 H18 119.9 . . ?
C1 C18 C28 120.3(3) . . ?
C28 C18 H18 119.9 . . ?
C3 C19 H19 119.6 . . ?
C25 C19 C3 120.8(3) . . ?
C25 C19 H19 119.6 . . ?
C1 C20 H20 119.7 . . ?
C29 C20 C1 120.7(3) . . ?
C29 C20 H20 119.7 . . ?
C7 C21 C14 120.7(3) . . ?
C7 C21 H21 119.6 . . ?
C14 C21 H21 119.6 . . ?
C23 C22 H22 120.0 . . ?
C25 C22 H22 120.0 . . ?
C25 C22 C23 119.9(3) . . ?
C13 C23 H23 119.9 . . ?
C22 C23 C13 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C19 C25 H25 119.9 . . ?
C22 C25 C19 120.2(3) . . ?
C22 C25 H25 119.9 . . ?
C28 C26 H26 120.1 . . ?
C28 C26 C29 119.8(3) . . ?
C29 C26 H26 120.1 . . ?
S6 C27 S5 125.6(2) . . ?
N4 C27 S5 106.6(3) . . ?
N4 C27 S6 127.7(3) . . ?
C18 C28 H28 119.7 . . ?
C26 C28 C18 120.6(3) . . ?
C26 C28 H28 119.7 . . ?
C20 C29 H29 119.9 . . ?
C26 C29 C20 120.1(3) . . ?
C26 C29 H29 119.9 . . ?
C16 C31 H31 119.4 . . ?
C16 C31 C35 122.2(12) . . ?
C16 C31 C40A 121.3(10) . . ?
C35 C31 H31 113.6 . . ?
C40A C31 H31 119.4 . . ?
C40A C31 C35 22.4(5) . . ?
C16 C32 H32 120.5 . . ?
C16 C32 C40 108.4(9) . . ?
C40 C32 H32 127.3 . . ?
C35A C32 C16 119.1(9) . . ?
C35A C32 H32 120.5 . . ?
C35A C32 C40 21.4(5) . . ?
C15 C34 H34 119.2 . . ?
C15 C34 C42 121.6(12) . . ?
C42 C34 H34 119.2 . . ?
C31 C35 H35 123.4 . . ?
C31 C35 C41 101.5(9) . . ?
C41 C35 H35 125.7 . . ?
C40A C35 C31 75.9(16) . . ?
C40A C35 H35 105.5 . . ?
C40A C35 C41 54.6(16) . . ?
C40A C35 C41A 75.2(17) . . ?
C40A C35 C32A 89.1(17) . . ?
C41A C35 C31 114.3(10) . . ?
C41A C35 H35 120.7 . . ?
C41A C35 C41 21.0(5) . . ?
C41A C35 C32A 118.6(9) . . ?
C32A C35 C31 13.2(7) . . ?
C32A C35 H35 120.7 . . ?
C32A C35 C41 109.7(8) . . ?
C42 C37 H37 120.2 . . ?
C43 C37 H37 120.2 . . ?
C43 C37 C42 119.6(13) . . ?
C15 C39 H39 118.8 . . ?
C15 C39 C43 122.4(12) . . ?
C43 C39 H39 118.8 . . ?
C32 C40 H40 116.2 . . ?
C41 C40 C32 113.7(10) . . ?
C41 C40 H40 114.5 . . ?
C41 C40 C41A 27.6(5) . . ?
C41 C40 C31A 117.9(9) . . ?
C41A C40 C32 121.9(9) . . ?
C41A C40 H40 120.3 . . ?
C41A C40 C31A 119.3(8) . . ?
C35A C40 C32 62.2(14) . . ?
C35A C40 H40 82.9 . . ?
C35A C40 C41 85.4(18) . . ?
C35A C40 C41A 112.6(19) . . ?
C35A C40 C31A 75.0(15) . . ?
C31A C40 C32 12.7(7) . . ?
C31A C40 H40 120.3 . . ?
C35 C41 H41 116.7 . . ?
C40 C41 C35 108.0(9) . . ?
C40 C41 H41 116.8 . . ?
C40 C41 C40A 117.9(9) . . ?
C40 C41 C35A 25.7(5) . . ?
C40A C41 C35 18.8(5) . . ?
C40A C41 H41 118.7 . . ?
C41A C41 C35 50.3(13) . . ?
C41A C41 C40 85.5(16) . . ?
C41A C41 H41 90.4 . . ?
C41A C41 C40A 68.7(14) . . ?
C41A C41 C35A 110.8(17) . . ?
C35A C41 C35 121.1(8) . . ?
C35A C41 H41 118.7 . . ?
C35A C41 C40A 122.7(8) . . ?
C34 C42 H42 120.2 . . ?
C37 C42 C34 119.7(13) . . ?
C37 C42 H42 120.2 . . ?
C37 C43 C39 119.4(13) . . ?
C37 C43 H43 120.3 . . ?
C39 C43 H43 120.3 . . ?
C15 C39A H39A 120.7 . . ?
C15 C39A C43A 118.6(13) . . ?
C43A C39A H39A 120.7 . . ?
C39A C43A H43A 120.0 . . ?
C37A C43A C39A 120.0(13) . . ?
C37A C43A H43A 120.0 . . ?
C43A C37A H37A 119.3 . . ?
C43A C37A C42A 121.4(12) . . ?
C42A C37A H37A 119.3 . . ?
C37A C42A H42A 120.4 . . ?
C37A C42A C34A 119.2(13) . . ?
C34A C42A H42A 120.4 . . ?
C15 C34A C42A 119.2(12) . . ?
C15 C34A H34A 120.4 . . ?
C42A C34A H34A 120.4 . . ?
C31 C40A H40A 121.6 . . ?
C31 C40A C32A 12.8(7) . . ?
C35 C40A C31 81.7(17) . . ?
C35 C40A C41 106.6(19) . . ?
C35 C40A H40A 82.2 . . ?
C35 C40A C41A 80.8(18) . . ?
C35 C40A C32A 68.9(16) . . ?
C41 C40A C31 116.7(9) . . ?
C41 C40A H40A 121.6 . . ?
C41 C40A C32A 118.9(10) . . ?
C41A C40A C31 118.0(10) . . ?
C41A C40A C41 26.3(5) . . ?
C41A C40A H40A 114.0 . . ?
C41A C40A C32A 113.7(11) . . ?
C32A C40A H40A 118.0 . . ?
C35 C41A C40 122.2(8) . . ?
C35 C41A H41A 118.9 . . ?
C35 C41A C35A 119.8(8) . . ?
C40 C41A H41A 118.9 . . ?
C40 C41A C35A 18.8(5) . . ?
C41 C41A C35 108.7(16) . . ?
C41 C41A C40 66.9(15) . . ?
C41 C41A C40A 85.0(15) . . ?
C41 C41A H41A 94.2 . . ?
C41 C41A C35A 48.5(13) . . ?
C40A C41A C35 24.1(5) . . ?
C40A C41A C40 117.2(8) . . ?
C40A C41A H41A 118.2 . . ?
C40A C41A C35A 107.1(7) . . ?
C35A C41A H41A 117.7 . . ?
C32 C35A C41A 113.1(8) . . ?
C32 C35A H35A 119.9 . . ?
C40 C35A C32 96.4(16) . . ?
C40 C35A C41 68.9(16) . . ?
C40 C35A C41A 48.6(15) . . ?
C40 C35A H35A 104.4 . . ?
C40 C35A C31A 81.3(16) . . ?
C41 C35A C32 120.2(9) . . ?
C41 C35A C41A 20.7(5) . . ?
C41 C35A H35A 119.9 . . ?
C41 C35A C31A 114.5(10) . . ?
C41A C35A H35A 123.0 . . ?
C31A C35A C32 15.1(6) . . ?
C31A C35A C41A 103.0(8) . . ?
C31A C35A H35A 123.6 . . ?
C16 C31A C40 121.0(10) . . ?
C16 C31A C35A 123.6(12) . . ?
C16 C31A H31A 119.5 . . ?
C40 C31A H31A 119.5 . . ?
C35A C31A C40 23.8(5) . . ?
C35A C31A H31A 111.6 . . ?
C16 C32A C40A 112.8(10) . . ?
C16 C32A H32A 118.9 . . ?
C35 C32A C16 122.1(10) . . ?
C35 C32A C40A 22.0(5) . . ?
C35 C32A H32A 118.9 . . ?
C40A C32A H32A 123.9 . . ?
C12 C24 H24 118.9 . . ?
C30 C24 C12 122.1(10) . . ?
C30 C24 H24 118.9 . . ?
C12 C38 H38 119.9 . . ?
C36 C38 C12 120.2(10) . . ?
C36 C38 H38 119.9 . . ?
C24 C30 H30 120.0 . . ?
C33 C30 C24 120.0(10) . . ?
C33 C30 H30 120.0 . . ?
C38 C36 H36 118.9 . . ?
C33 C36 C38 122.1(9) . . ?
C33 C36 H36 118.9 . . ?
C30 C33 C36 119.0(9) . . ?
C30 C33 H33 120.5 . . ?
C36 C33 H33 120.5 . . ?
C12 C24A H24A 119.8 . . ?
C30A C24A C12 120.3(8) . . ?
C30A C24A H24A 119.8 . . ?
C24A C30A H30A 119.9 . . ?
C33A C30A C24A 120.2(8) . . ?
C33A C30A H30A 119.9 . . ?
C30A C33A H33A 119.6 . . ?
C30A C33A C36A 120.8(7) . . ?
C36A C33A H33A 119.6 . . ?
C33A C36A H36A 120.8 . . ?
C38A C36A C33A 118.3(7) . . ?
C38A C36A H36A 120.8 . . ?
C12 C38A C36A 120.7(8) . . ?
C12 C38A H38A 119.7 . . ?
C36A C38A H38A 119.7 . . ?

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
Ni1 P1 C10 C5 -5.9(3) . . . . ?
Ni1 P1 C10 C7 172.7(2) . . . . ?
Ni1 P1 C3 C13 111.8(3) . . . . ?
Ni1 P1 C3 C19 -63.4(3) . . . . ?
Ni1 P1 C11 C8 -32.4(2) . . . . ?
Ni1 S1 C2 S2 -168.17(15) . . . . ?
Ni1 S1 C2 N1 12.1(3) . . . . ?
Ni1 P2 C8 C11 -45.3(2) . . . . ?
Ni1 P2 C12 C24 163.1(15) . . . . ?
Ni1 P2 C12 C38 -23.5(11) . . . . ?
Ni1 P2 C12 C24A 158.8(9) . . . . ?
Ni1 P2 C12 C38A -8.2(7) . . . . ?
Ni1 P2 C16 C31 -73.4(6) . . . . ?
Ni1 P2 C16 C32 89.7(6) . . . . ?
Ni1 P2 C16 C31A 105.9(6) . . . . ?
Ni1 P2 C16 C32A -88.8(6) . . . . ?
Ni1 S4 C9 S5 -176.26(19) . . . . ?
Ni1 S4 C9 N3 2.8(3) . . . . ?
P1 C10 C5 C17 -179.9(2) . . . . ?
P1 C10 C7 C21 -179.7(3) . . . . ?
P1 C3 C13 C23 -175.0(3) . . . . ?
P1 C3 C19 C25 175.0(3) . . . . ?
P2 C8 C11 P1 48.1(3) . . . . ?
P2 C12 C24 C30 -179.0(13) . . . . ?
P2 C12 C38 C36 -178.1(11) . . . . ?
P2 C12 C24A C30A -174.2(9) . . . . ?
P2 C12 C38A C36A 170.5(7) . . . . ?
P2 C16 C31 C35 -158.8(8) . . . . ?
P2 C16 C31 C40A 174.8(6) . . . . ?
P2 C16 C32 C40 164.6(6) . . . . ?
P2 C16 C32 C35A -175.0(7) . . . . ?
P2 C16 C31A C40 175.5(6) . . . . ?
P2 C16 C31A C35A -156.4(6) . . . . ?
P2 C16 C32A C35 -175.2(7) . . . . ?
P2 C16 C32A C40A 162.3(7) . . . . ?
P3 C1 C18 C28 -179.1(3) . . . . ?
P3 C1 C20 C29 178.2(3) . . . . ?
P3 C15 C34 C42 177.3(10) . . . . ?
P3 C15 C39 C43 -173.6(12) . . . . ?
P3 C15 C39A C43A -178.7(12) . . . . ?
P3 C15 C34A C42A 175.6(11) . . . . ?
O1 P3 C1 C18 47.7(3) . . . . ?
O1 P3 C1 C20 -130.6(3) . . . . ?
O1 P3 C4 C4 51.0(4) . . . 2_665 ?
O1 P3 C15 C34 22.0(6) . . . . ?
O1 P3 C15 C39 -164.1(8) . . . . ?
O1 P3 C15 C39A -136.6(9) . . . . ?
O1 P3 C15 C34A 46.9(7) . . . . ?
N3 N4 C27 S5 0.4(4) . . . . ?
N3 N4 C27 S6 -179.1(3) . . . . ?
N2 N1 C2 S1 178.0(2) . . . . ?
N2 N1 C2 S2 -1.8(3) . . . . ?
N1 N2 C6 S2 2.8(4) . . . . ?
N1 N2 C6 S3 -175.8(3) . . . . ?
N4 N3 C9 S4 -178.1(2) . . . . ?
N4 N3 C9 S5 1.0(3) . . . . ?
C10 P1 C3 C13 -15.7(3) . . . . ?
C10 P1 C3 C19 169.1(2) . . . . ?
C10 P1 C11 C8 90.4(2) . . . . ?
C10 C5 C17 C14 -0.4(5) . . . . ?
C10 C7 C21 C14 -0.5(5) . . . . ?
C1 P3 C4 C4 -72.9(3) . . . 2_665 ?
C1 P3 C15 C34 146.7(6) . . . . ?
C1 P3 C15 C39 -39.4(8) . . . . ?
C1 P3 C15 C39A -11.9(9) . . . . ?
C1 P3 C15 C34A 171.6(7) . . . . ?
C1 C18 C28 C26 1.4(6) . . . . ?
C1 C20 C29 C26 0.2(6) . . . . ?
C2 S2 C6 S3 175.6(2) . . . . ?
C2 S2 C6 N2 -3.0(3) . . . . ?
C3 P1 C10 C5 122.0(2) . . . . ?
C3 P1 C10 C7 -59.5(3) . . . . ?
C3 P1 C11 C8 -156.3(2) . . . . ?
C3 C13 C23 C22 0.2(6) . . . . ?
C3 C19 C25 C22 0.2(6) . . . . ?
C4 P3 C1 C18 171.5(3) . . . . ?
C4 P3 C1 C20 -6.9(3) . . . . ?
C4 P3 C15 C34 -99.3(6) . . . . ?
C4 P3 C15 C39 74.6(8) . . . . ?
C4 P3 C15 C39A 102.1(9) . . . . ?
C4 P3 C15 C34A -74.4(7) . . . . ?
C5 C10 C7 C21 -1.1(4) . . . . ?
C7 C10 C5 C17 1.5(4) . . . . ?
C8 P2 C12 C24 49.0(15) . . . . ?
C8 P2 C12 C38 -137.7(11) . . . . ?
C8 P2 C12 C24A 44.6(9) . . . . ?
C8 P2 C12 C38A -122.4(6) . . . . ?
C8 P2 C16 C31 49.0(6) . . . . ?
C8 P2 C16 C32 -147.8(6) . . . . ?
C8 P2 C16 C31A -131.6(6) . . . . ?
C8 P2 C16 C32A 33.6(6) . . . . ?
C9 S5 C27 S6 179.7(3) . . . . ?
C9 S5 C27 N4 0.2(3) . . . . ?
C9 N3 N4 C27 -1.0(4) . . . . ?
C6 S2 C2 S1 -176.93(19) . . . . ?
C6 S2 C2 N1 2.9(3) . . . . ?
C6 N2 N1 C2 -0.7(4) . . . . ?
C11 P1 C10 C5 -125.8(2) . . . . ?
C11 P1 C10 C7 52.8(3) . . . . ?
C11 P1 C3 C13 -127.7(3) . . . . ?
C11 P1 C3 C19 57.2(3) . . . . ?
C12 P2 C8 C11 70.5(2) . . . . ?
C12 P2 C16 C31 159.5(6) . . . . ?
C12 P2 C16 C32 -37.4(6) . . . . ?
C12 P2 C16 C31A -21.2(6) . . . . ?
C12 P2 C16 C32A 144.0(6) . . . . ?
C12 C24 C30 C33 -5(3) . . . . ?
C12 C38 C36 C33 -2(2) . . . . ?
C12 C24A C30A C33A 4.1(18) . . . . ?
C13 C3 C19 C25 -0.4(5) . . . . ?
C15 P3 C1 C18 -76.8(3) . . . . ?
C15 P3 C1 C20 104.9(3) . . . . ?
C15 P3 C4 C4 172.3(3) . . . 2_665 ?
C15 C34 C42 C37 -6(2) . . . . ?
C15 C39 C43 C37 -1(3) . . . . ?
C15 C39A C43A C37A 3(3) . . . . ?
C16 P2 C8 C11 -177.5(2) . . . . ?
C16 P2 C12 C24 -62.0(15) . . . . ?
C16 P2 C12 C38 111.4(11) . . . . ?
C16 P2 C12 C24A -66.3(9) . . . . ?
C16 P2 C12 C38A 126.7(6) . . . . ?
C16 C31 C35 C41 -46.1(13) . . . . ?
C16 C31 C35 C40A -95(2) . . . . ?
C16 C31 C35 C41A -28.5(15) . . . . ?
C16 C31 C35 C32A 84(5) . . . . ?
C16 C31 C40A C35 99(2) . . . . ?
C16 C31 C40A C41 -5.2(14) . . . . ?
C16 C31 C40A C41A 24.4(13) . . . . ?
C16 C31 C40A C32A 98(5) . . . . ?
C16 C32 C40 C41 53.0(12) . . . . ?
C16 C32 C40 C41A 23.0(14) . . . . ?
C16 C32 C40 C35A 123.6(18) . . . . ?
C16 C32 C40 C31A -59(4) . . . . ?
C16 C32 C35A C40 -64.7(19) . . . . ?
C16 C32 C35A C41 4.6(14) . . . . ?
C16 C32 C35A C41A -17.2(12) . . . . ?
C16 C32 C35A C31A -67(4) . . . . ?
C17 C14 C21 C7 1.6(5) . . . . ?
C18 C1 C20 C29 -0.1(5) . . . . ?
C19 C3 C13 C23 0.1(5) . . . . ?
C20 C1 C18 C28 -0.7(5) . . . . ?
C21 C14 C17 C5 -1.2(5) . . . . ?
C23 C22 C25 C19 0.1(6) . . . . ?
C25 C22 C23 C13 -0.4(6) . . . . ?
C27 S5 C9 S4 178.4(2) . . . . ?
C27 S5 C9 N3 -0.7(3) . . . . ?
C28 C26 C29 C20 0.4(7) . . . . ?
C29 C26 C28 C18 -1.2(6) . . . . ?
C31 C16 C32 C40 -31.9(13) . . . . ?
C31 C16 C32 C35A -11.5(13) . . . . ?
C31 C16 C31A C40 -5.1(11) . . . . ?
C31 C16 C31A C35A 22.9(11) . . . . ?
C31 C16 C32A C35 83(4) . . . . ?
C31 C16 C32A C40A 61(4) . . . . ?
C31 C35 C41 C40 61.9(12) . . . . ?
C31 C35 C41 C40A -63.3(17) . . . . ?
C31 C35 C41 C41A 129.8(17) . . . . ?
C31 C35 C41 C35A 37.5(13) . . . . ?
C31 C35 C40A C41 115.5(11) . . . . ?
C31 C35 C40A C41A 120.3(8) . . . . ?
C31 C35 C40A C32A 0.4(11) . . . . ?
C31 C35 C41A C40 18.3(15) . . . . ?
C31 C35 C41A C41 -55.7(18) . . . . ?
C31 C35 C41A C40A -66.7(16) . . . . ?
C31 C35 C41A C35A -3.5(13) . . . . ?
C31 C35 C32A C16 -72(5) . . . . ?
C31 C35 C32A C40A -2(5) . . . . ?
C31 C40A C41A C35 75.4(18) . . . . ?
C31 C40A C41A C40 -33.3(13) . . . . ?
C31 C40A C41A C41 -94.2(16) . . . . ?
C31 C40A C41A C35A -50.5(11) . . . . ?
C31 C40A C32A C16 -62(4) . . . . ?
C31 C40A C32A C35 178(5) . . . . ?
C32 C16 C31 C35 38.2(14) . . . . ?
C32 C16 C31 C40A 11.9(13) . . . . ?
C32 C16 C31A C40 -112(4) . . . . ?
C32 C16 C31A C35A -84(4) . . . . ?
C32 C16 C32A C35 6.3(12) . . . . ?
C32 C16 C32A C40A -16.2(12) . . . . ?
C32 C40 C41 C35 -68.3(11) . . . . ?
C32 C40 C41 C40A -51.0(13) . . . . ?
C32 C40 C41 C41A -114.0(14) . . . . ?
C32 C40 C41 C35A 56.9(13) . . . . ?
C32 C40 C41A C35 -17.9(16) . . . . ?
C32 C40 C41A C41 80.3(16) . . . . ?
C32 C40 C41A C40A 9.3(14) . . . . ?
C32 C40 C41A C35A 70.4(17) . . . . ?
C32 C40 C35A C41 -120.0(9) . . . . ?
C32 C40 C35A C41A -115.4(11) . . . . ?
C32 C40 C35A C31A 0.6(10) . . . . ?
C32 C40 C31A C16 101(5) . . . . ?
C32 C40 C31A C35A -2(4) . . . . ?
C32 C35A C31A C16 86(4) . . . . ?
C32 C35A C31A C40 178(4) . . . . ?
C34 C15 C39 C43 0.4(16) . . . . ?
C35 C31 C40A C41 -104(2) . . . . ?
C35 C31 C40A C41A -74.8(19) . . . . ?
C35 C31 C40A C32A -2(5) . . . . ?
C35 C41 C40A C31 89(2) . . . . ?
C35 C41 C40A C41A -11(2) . . . . ?
C35 C41 C40A C32A 75(2) . . . . ?
C35 C41 C41A C40 -117.9(10) . . . . ?
C35 C41 C41A C40A 4.5(9) . . . . ?
C35 C41 C41A C35A -113.7(12) . . . . ?
C35 C41 C35A C32 -19.9(14) . . . . ?
C35 C41 C35A C40 65.1(17) . . . . ?
C35 C41 C35A C41A 55.4(14) . . . . ?
C35 C41 C35A C31A -4.1(13) . . . . ?
C35 C40A C41A C40 -108.7(18) . . . . ?
C35 C40A C41A C41 -170(2) . . . . ?
C35 C40A C41A C35A -125.9(17) . . . . ?
C35 C40A C32A C16 120.0(18) . . . . ?
C35 C41A C35A C32 25.4(13) . . . . ?
C35 C41A C35A C40 103.0(19) . . . . ?
C35 C41A C35A C41 -89.2(18) . . . . ?
C35 C41A C35A C31A 37.2(13) . . . . ?
C39 C15 C34 C42 3.0(14) . . . . ?
C40 C32 C35A C41 69.3(17) . . . . ?
C40 C32 C35A C41A 47.5(15) . . . . ?
C40 C32 C35A C31A -2(4) . . . . ?
C40 C41 C40A C31 27.3(14) . . . . ?
C40 C41 C40A C35 -62(2) . . . . ?
C40 C41 C40A C41A -72.4(15) . . . . ?
C40 C41 C40A C32A 13.0(13) . . . . ?
C40 C41 C41A C35 117.9(10) . . . . ?
C40 C41 C41A C40A 122.4(8) . . . . ?
C40 C41 C41A C35A 4.2(9) . . . . ?
C40 C41 C35A C32 -85.0(17) . . . . ?
C40 C41 C35A C41A -10(2) . . . . ?
C40 C41 C35A C31A -69.3(15) . . . . ?
C40 C41A C35A C32 -77.5(18) . . . . ?
C40 C41A C35A C41 168(2) . . . . ?
C40 C41A C35A C31A -65.8(17) . . . . ?
C40 C35A C31A C16 -91.6(19) . . . . ?
C41 C35 C40A C31 -115.5(11) . . . . ?
C41 C35 C40A C41A 4.8(9) . . . . ?
C41 C35 C40A C32A -115.2(10) . . . . ?
C41 C35 C41A C40 74.0(16) . . . . ?
C41 C35 C41A C40A -11(2) . . . . ?
C41 C35 C41A C35A 52.2(14) . . . . ?
C41 C35 C32A C16 -18.9(12) . . . . ?
C41 C35 C32A C40A 51.6(16) . . . . ?
C41 C40 C41A C35 -98.2(17) . . . . ?
C41 C40 C41A C40A -71.0(14) . . . . ?
C41 C40 C41A C35A -10(2) . . . . ?
C41 C40 C35A C32 120.0(9) . . . . ?
C41 C40 C35A C41A 4.6(9) . . . . ?
C41 C40 C35A C31A 120.5(8) . . . . ?
C41 C40 C31A C16 27.4(13) . . . . ?
C41 C40 C31A C35A -76.3(18) . . . . ?
C41 C40A C41A C35 170(2) . . . . ?
C41 C40A C41A C40 60.8(13) . . . . ?
C41 C40A C41A C35A 43.7(12) . . . . ?
C41 C40A C32A C16 22.1(13) . . . . ?
C41 C40A C32A C35 -98(2) . . . . ?
C41 C41A C35A C32 114.6(17) . . . . ?
C41 C41A C35A C40 -168(2) . . . . ?
C41 C41A C35A C31A 126.4(17) . . . . ?
C41 C35A C31A C16 -29.6(13) . . . . ?
C41 C35A C31A C40 62.0(15) . . . . ?
C42 C37 C43 C39 -2(3) . . . . ?
C43 C37 C42 C34 6(3) . . . . ?
C39A C15 C34A C42A -0.8(19) . . . . ?
C39A C43A C37A C42A 0(4) . . . . ?
C43A C37A C42A C34A -3(4) . . . . ?
C37A C42A C34A C15 4(3) . . . . ?
C34A C15 C39A C43A -2(2) . . . . ?
C40A C31 C35 C41 48.7(16) . . . . ?
C40A C31 C35 C41A 66.2(17) . . . . ?
C40A C31 C35 C32A 178(5) . . . . ?
C40A C35 C41 C40 125(2) . . . . ?
C40A C35 C41 C41A -167(3) . . . . ?
C40A C35 C41 C35A 101(2) . . . . ?
C40A C35 C41A C40 85(2) . . . . ?
C40A C35 C41A C41 11(2) . . . . ?
C40A C35 C41A C35A 63.2(19) . . . . ?
C40A C35 C32A C16 -70(2) . . . . ?
C40A C41 C41A C35 -4.5(9) . . . . ?
C40A C41 C41A C40 -122.4(8) . . . . ?
C40A C41 C41A C35A -118.1(10) . . . . ?
C40A C41 C35A C32 2.2(15) . . . . ?
C40A C41 C35A C40 87.2(18) . . . . ?
C40A C41 C35A C41A 77.4(16) . . . . ?
C40A C41 C35A C31A 17.9(14) . . . . ?
C40A C41A C35A C32 47.8(11) . . . . ?
C40A C41A C35A C40 125.4(19) . . . . ?
C40A C41A C35A C41 -66.8(16) . . . . ?
C40A C41A C35A C31A 59.6(12) . . . . ?
C41A C35 C41 C40 -67.9(16) . . . . ?
C41A C35 C41 C40A 167(3) . . . . ?
C41A C35 C41 C35A -92.3(19) . . . . ?
C41A C35 C40A C31 -120.3(8) . . . . ?
C41A C35 C40A C41 -4.8(9) . . . . ?
C41A C35 C40A C32A -120.0(8) . . . . ?
C41A C35 C32A C16 2.0(14) . . . . ?
C41A C35 C32A C40A 72.5(19) . . . . ?
C41A C40 C41 C35 45.6(11) . . . . ?
C41A C40 C41 C40A 63.0(13) . . . . ?
C41A C40 C41 C35A 170.8(19) . . . . ?
C41A C40 C35A C32 115.4(11) . . . . ?
C41A C40 C35A C41 -4.6(9) . . . . ?
C41A C40 C35A C31A 116.0(12) . . . . ?
C41A C40 C31A C16 -4.1(14) . . . . ?
C41A C40 C31A C35A -108(2) . . . . ?
C41A C41 C40A C31 99.7(16) . . . . ?
C41A C41 C40A C35 11(2) . . . . ?
C41A C41 C40A C32A 85.4(16) . . . . ?
C41A C41 C35A C32 -75.2(18) . . . . ?
C41A C41 C35A C40 10(2) . . . . ?
C41A C41 C35A C31A -59.5(18) . . . . ?
C41A C40A C32A C16 51.0(11) . . . . ?
C41A C40A C32A C35 -69.1(18) . . . . ?
C41A C35A C31A C16 -47.7(11) . . . . ?
C41A C35A C31A C40 43.8(14) . . . . ?
C35A C32 C40 C41 -70.6(18) . . . . ?
C35A C32 C40 C41A -101(2) . . . . ?
C35A C32 C40 C31A 177(4) . . . . ?
C35A C40 C41 C35 -125.2(15) . . . . ?
C35A C40 C41 C40A -107.9(16) . . . . ?
C35A C40 C41 C41A -170.8(19) . . . . ?
C35A C40 C41A C35 -88(2) . . . . ?
C35A C40 C41A C41 10(2) . . . . ?
C35A C40 C41A C40A -61(2) . . . . ?
C35A C40 C31A C16 104(2) . . . . ?
C35A C41 C40A C31 -2.1(14) . . . . ?
C35A C41 C40A C35 -91(2) . . . . ?
C35A C41 C40A C41A -101.8(18) . . . . ?
C35A C41 C40A C32A -16.3(14) . . . . ?
C35A C41 C41A C35 113.7(12) . . . . ?
C35A C41 C41A C40 -4.2(9) . . . . ?
C35A C41 C41A C40A 118.1(10) . . . . ?
C31A C16 C31 C35 21.8(12) . . . . ?
C31A C16 C31 C40A -4.6(11) . . . . ?
C31A C16 C32 C40 49(3) . . . . ?
C31A C16 C32 C35A 69(4) . . . . ?
C31A C16 C32A C35 -8.9(13) . . . . ?
C31A C16 C32A C40A -31.4(13) . . . . ?
C31A C40 C41 C35 -54.9(11) . . . . ?
C31A C40 C41 C40A -37.6(13) . . . . ?
C31A C40 C41 C41A -100.6(15) . . . . ?
C31A C40 C41 C35A 70.3(15) . . . . ?
C31A C40 C41A C35 -3.4(15) . . . . ?
C31A C40 C41A C41 94.8(16) . . . . ?
C31A C40 C41A C40A 23.8(14) . . . . ?
C31A C40 C41A C35A 84.9(18) . . . . ?
C31A C40 C35A C32 -0.6(10) . . . . ?
C31A C40 C35A C41 -120.5(8) . . . . ?
C31A C40 C35A C41A -116.0(12) . . . . ?
C32A C16 C31 C35 -72(4) . . . . ?
C32A C16 C31 C40A -99(5) . . . . ?
C32A C16 C32 C40 -16.9(11) . . . . ?
C32A C16 C32 C35A 3.5(12) . . . . ?
C32A C16 C31A C40 9.8(12) . . . . ?
C32A C16 C31A C35A 37.8(12) . . . . ?
C32A C35 C41 C40 51.2(11) . . . . ?
C32A C35 C41 C40A -74.0(19) . . . . ?
C32A C35 C41 C41A 119.0(18) . . . . ?
C32A C35 C41 C35A 26.7(12) . . . . ?
C32A C35 C40A C31 -0.4(11) . . . . ?
C32A C35 C40A C41 115.2(10) . . . . ?
C32A C35 C40A C41A 120.0(8) . . . . ?
C32A C35 C41A C40 4.3(14) . . . . ?
C32A C35 C41A C41 -69.6(19) . . . . ?
C32A C35 C41A C40A -80.6(18) . . . . ?
C32A C35 C41A C35A -17.4(13) . . . . ?
C32A C40A C41A C35 62.0(16) . . . . ?
C32A C40A C41A C40 -46.7(12) . . . . ?
C32A C40A C41A C41 -107.6(15) . . . . ?
C32A C40A C41A C35A -63.9(10) . . . . ?
C24 C12 C38 C36 -4(2) . . . . ?
C24 C30 C33 C36 -2(2) . . . . ?
C38 C12 C24 C30 7(3) . . . . ?
C38 C36 C33 C30 5(2) . . . . ?
C24A C12 C38A C36A 3.7(16) . . . . ?
C24A C30A C33A C36A 1.9(14) . . . . ?
C30A C33A C36A C38A -5.0(12) . . . . ?
C33A C36A C38A C12 2.1(13) . . . . ?
C38A C12 C24A C30A -6.8(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.214
_oxdiff_exptl_absorpt_empirical_full_min 0.832
####################################################################### 
# 
# 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_exp_4713
_database_code_depnum_ccdc_archive 'CCDC 2487358'
loop_
_audit_author_name
_audit_author_address
'Nishtha Chaturvedi' BHU
_audit_update_record             
;
2025-12-09 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_audit_creation_date             2025-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H74 Cu2 N4 P6 S6, 1.5(C2 H3 N)'
_chemical_formula_sum            'C85 H78.50 Cu2 N5.50 P6 S6'
_chemical_formula_weight         1682.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P S Cu'
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'
Cu Cu -1.9646 0.5888 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0359(3)
_cell_length_b                   13.8734(4)
_cell_length_c                   14.8360(4)
_cell_angle_alpha                117.864(3)
_cell_angle_beta                 91.092(2)
_cell_angle_gamma                113.985(2)
_cell_volume                     2093.38(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17506
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.2050
_cell_measurement_theta_min      3.4670
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    3.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             871
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39138
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.045
_diffrn_reflns_theta_min         3.489
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -15.00   0.50    1.28    --  -40.83 -73.00 -90.00  188
  2  ω   -109.00 -15.00   0.50    1.28    --  -40.83 -73.00 -90.00  188
  3  ω    -66.00  28.00   0.50    1.28    --  -40.83  73.00  38.00  188
  4  ω    -27.00  67.00   0.50    1.28    --   40.83 -73.00 -90.00  188
  5  ω   -152.00 -57.00   0.50    5.11    --  -82.50 -73.00 -90.00  190
  6  ω    -93.00 -13.00   0.50    5.11    --  -82.50  73.00  38.00  160
  7  ω     27.00  93.00   0.50    5.11    --   96.04 -73.00 -90.00  132
  8  ω     70.00 164.00   0.50    5.11    --   96.04  73.00  38.00  188
  9  ω    -24.00  35.00   0.50    1.28    --  -40.83  11.00-180.00  118
 10  ω    -28.00  31.00   0.50    1.28    --  -40.83  21.00 150.00  118
 11  ω   -108.00 -17.00   0.50    1.28    --  -40.83 -65.00-150.00  182
 12  ω    -35.00  24.00   0.50    1.28    --   40.83 -11.00  90.00  118
 13  ω     41.00 100.00   0.50    1.28    --   40.83-138.00-180.00  118
 14  ω     41.00 100.00   0.50    1.28    --   40.83-138.00  90.00  118
 15  ω     28.00 109.00   0.50    1.28    --   40.83  32.00   0.00  162
 16  ω     18.00  78.00   0.50    1.28    --   40.83-104.00-120.00  120
 17  ω    -31.00  28.00   0.50    1.28    --   40.83 -21.00-180.00  118
 18  ω    -27.00  64.00   0.50    1.28    --   40.83 -65.00  30.00  182
 19  ω     15.00 110.00   0.50    1.28    --   40.83  73.00  38.00  190
 20  ω    -27.00  64.00   0.50    1.28    --   40.83 -65.00  30.00  182
 21  ω     15.00 110.00   0.50    1.28    --   40.83  73.00  38.00  190
 22  ω    -27.00  37.00   0.50    1.28    --   40.83 -32.00 120.00  128
 23  ω     28.00 109.00   0.50    1.28    --   40.83  32.00   0.00  162
 24  ω    -47.00 -15.00   0.50    5.11    --  -82.50  42.00-120.00   64
 25  ω    -47.00 -15.00   0.50    5.11    --  -82.50  42.00 150.00   64
 26  ω   -149.00 -63.00   0.50    5.11    --  -82.50 -50.00-150.00  172
 27  ω    -84.00 -18.00   0.50    5.11    --  -82.50 117.00-180.00  132
 28  ω   -153.00 -78.00   0.50    5.11    --  -82.50 -87.00   0.00  150
 29  ω   -149.00 -63.00   0.50    5.11    --  -82.50 -50.00-150.00  172
 30  ω     29.00  57.00   0.50    5.11    --   96.04 -50.00 -90.00   56
 31  ω     81.00 164.00   0.50    5.11    --   96.04 145.00 -90.00  166
 32  ω     74.00 163.00   0.50    5.11    --   96.04  59.00  90.00  178
 33  ω     44.00 127.00   0.50    5.11    --   96.04-145.00 -90.00  166
 34  ω     81.00 164.00   0.50    5.11    --   96.04 145.00-120.00  166
 35  ω     28.00  68.00   0.50    5.11    --   96.04 -59.00 -30.00   80
 36  ω     81.00 164.00   0.50    5.11    --   96.04 145.00 -90.00  166
 37  ω     32.00 110.00   0.50    5.11    --   96.04-117.00  60.00  156
 38  ω     81.00 166.00   0.50    5.11    --   96.04  25.00 -90.00  170
 39  ω     71.00 169.00   0.50    5.11    --   96.04  17.00  30.00  196
 40  ω     81.00 164.00   0.50    5.11    --   96.04 145.00 150.00  166
 41  ω     81.00 166.00   0.50    5.11    --   96.04  25.00 -90.00  170
 42  ω     29.00  57.00   0.50    5.11    --   96.04 -50.00-180.00   56
 43  ω     29.00  57.00   0.50    5.11    --   96.04 -50.00 -30.00   56
 44  ω     23.00 106.00   0.50    5.11    --   96.04 -96.00 -90.00  166
 45  ω     44.00 127.00   0.50    5.11    --   96.04-145.00  60.00  166
 46  ω     29.00  57.00   0.50    5.11    --   96.04 -50.00 -60.00   56
 47  ω     28.00  68.00   0.50    5.11    --   96.04 -59.00  60.00   80
 48  ω     81.00 164.00   0.50    5.11    --   96.04 145.00 -60.00  166
 49  ω     72.00 164.00   0.50    5.11    --   96.04  68.00  60.00  184
 50  ω     32.00 110.00   0.50    5.11    --   96.04-117.00 150.00  156
 51  ω     32.00 110.00   0.50    5.11    --   96.04-117.00 150.00  156
 52  ω     99.00 160.00   0.50    5.11    --   96.04 117.00 -60.00  122
 53  ω     44.00 127.00   0.50    5.11    --   96.04-145.00 120.00  166
 54  ω     99.00 160.00   0.50    5.11    --   96.04 117.00  90.00  122
 55  ω     99.00 160.00   0.50    5.11    --   96.04 117.00 -90.00  122
 56  ω     32.00 110.00   0.50    5.11    --   96.04-117.00 -90.00  156
 57  ω     32.00 110.00   0.50    5.11    --   96.04-117.00 120.00  156
 58  ω   -108.00 -17.00   0.50    1.28    --  -40.83 -65.00 150.00  182
 59  ω   -109.00 -14.00   0.50    1.28    --  -40.83 -77.00  30.00  190
 60  ω     14.00 110.00   0.50    1.28    --   40.83  77.00   0.00  192
 61  ω     14.00 110.00   0.50    1.28    --   40.83  77.00  60.00  192
 62  ω     14.00 110.00   0.50    1.28    --   40.83  77.00 -90.00  192
 63  ω     14.00 110.00   0.50    1.28    --   40.83  77.00-150.00  192
 64  ω     14.00 110.00   0.50    1.28    --   40.83  77.00 -30.00  192
 65  ω     14.00 110.00   0.50    1.28    --   40.83  77.00 120.00  192
 66  ω     14.00 110.00   0.50    1.28    --   40.83  77.00 150.00  192
 67  ω     14.00 110.00   0.50    1.28    --   40.83  77.00-180.00  192
 68  ω    -25.00  48.00   0.50    1.28    --   40.83 -43.00-150.00  146
 69  ω     14.00 110.00   0.50    1.28    --   40.83  77.00 -60.00  192
 70  ω     14.00 110.00   0.50    1.28    --   40.83  77.00-120.00  192
 71  ω     18.00 109.00   0.50    1.28    --   40.83  65.00  90.00  182
 72  ω     18.00 109.00   0.50    1.28    --   40.83  65.00 120.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0506509000
_diffrn_orient_matrix_UB_12      0.0123123000
_diffrn_orient_matrix_UB_13      -0.0892932000
_diffrn_orient_matrix_UB_21      -0.0021551000
_diffrn_orient_matrix_UB_22      0.1236345000
_diffrn_orient_matrix_UB_23      0.0417252000
_diffrn_orient_matrix_UB_31      0.1239414000
_diffrn_orient_matrix_UB_32      0.0693740000
_diffrn_orient_matrix_UB_33      0.0712217000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6156
_reflns_number_total             7587
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.105a 64-bit (release 14-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.875
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.065
_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)+(0.0862P)²+3.1352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C31(0.75) N3(0.75) C44(0.75) H44A(0.75) H44B(0.75) H44C(0.75)
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C23(H23), C16(H16), C29(H29), C12(H12), C25(H25), C19(H19), C6(H6),
 C26(H26), C39(H39), C28(H28), C13(H13), C15(H15), C27(H27), C22(H22), C21(H21),
  C14(H14), C20(H20), C42(H42), C10(H10), C35(H35), C34(H34), C8(H8), C7(H7),
 C9(H9), C37(H37), C38(H38), C43(H43), C36(H36), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73705(6) 0.57055(6) 0.39222(5) 0.0542(2) Uani 1 1 d . . . . .
P3 P 0.54776(10) 0.54675(10) 0.37766(9) 0.0485(3) Uani 1 1 d . . . . .
P1 P 0.85651(10) 0.76966(10) 0.53376(8) 0.0493(3) Uani 1 1 d . . . . .
S1 S 0.75828(11) 0.42869(10) 0.42314(9) 0.0576(3) Uani 1 1 d . . . . .
P2 P 0.83745(11) 0.61989(10) 0.28033(9) 0.0537(3) Uani 1 1 d . . . . .
S2 S 0.62367(14) 0.15161(12) 0.30915(11) 0.0755(4) Uani 1 1 d . . . . .
S3 S 0.48963(17) -0.08830(13) 0.09838(12) 0.0902(5) Uani 1 1 d . . . . .
N1 N 0.6667(4) 0.2701(4) 0.2134(3) 0.0630(10) Uani 1 1 d . . . . .
N2 N 0.6015(4) 0.1439(4) 0.1404(3) 0.0664(11) Uani 1 1 d . . . . .
H2 H 0.582735 0.117294 0.074204 0.080 Uiso 1 1 calc R U . . .
C24 C 0.4215(4) 0.4093(4) 0.2725(3) 0.0499(10) Uani 1 1 d . . . . .
C11 C 0.7959(4) 0.8756(4) 0.5961(4) 0.0540(10) Uani 1 1 d . . . . .
C18 C 0.5330(4) 0.6704(4) 0.3729(3) 0.0519(10) Uani 1 1 d . . . . .
C17 C 0.5022(4) 0.5536(4) 0.4952(3) 0.0489(9) Uani 1 1 d . . . . .
H17A H 0.556244 0.631533 0.557425 0.059 Uiso 1 1 calc R U . . .
H17B H 0.425896 0.549173 0.491293 0.059 Uiso 1 1 calc R U . . .
C1 C 0.6852(4) 0.2892(4) 0.3080(4) 0.0538(10) Uani 1 1 d . . . . .
C5 C 0.9614(4) 0.8123(4) 0.6465(3) 0.0542(10) Uani 1 1 d . . . . .
C40 C 0.7659(4) 0.5777(4) 0.1519(3) 0.0565(11) Uani 1 1 d . . . . .
C41 C 0.9659(5) 0.5972(4) 0.2585(4) 0.0622(12) Uani 1 1 d . . . . .
C23 C 0.5794(5) 0.7011(5) 0.3017(4) 0.0620(12) Uani 1 1 d . . . . .
H23 H 0.617081 0.659981 0.259510 0.074 Uiso 1 1 calc R U . . .
C3 C 0.9056(4) 0.7902(4) 0.3571(4) 0.0588(11) Uani 1 1 d . . . . .
H3A H 0.964918 0.823904 0.326517 0.071 Uiso 1 1 calc R U . . .
H3B H 0.847502 0.816474 0.355142 0.071 Uiso 1 1 calc R U . . .
C16 C 0.7940(4) 0.9541(4) 0.5638(4) 0.0622(12) Uani 1 1 d . . . . .
H16 H 0.822526 0.952862 0.506508 0.075 Uiso 1 1 calc R U . . .
C29 C 0.4346(5) 0.3145(5) 0.1922(4) 0.0653(12) Uani 1 1 d . . . . .
H29 H 0.508565 0.321752 0.190599 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7462(5) 0.8745(5) 0.6781(4) 0.0646(12) Uani 1 1 d . . . . .
H12 H 0.743023 0.819606 0.698493 0.078 Uiso 1 1 calc R U . . .
C4 C 0.9599(4) 0.8377(4) 0.4710(4) 0.0569(11) Uani 1 1 d . . . . .
H4A H 0.991168 0.926716 0.511863 0.068 Uiso 1 1 calc R U . . .
H4B H 1.024089 0.819498 0.472574 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3101(5) 0.3963(5) 0.2711(4) 0.0649(12) Uani 1 1 d . . . . .
H25 H 0.299057 0.459210 0.323909 0.078 Uiso 1 1 calc R U . . .
C19 C 0.4808(5) 0.7349(5) 0.4369(5) 0.0703(14) Uani 1 1 d . . . . .
H19 H 0.450962 0.717626 0.487074 0.084 Uiso 1 1 calc R U . . .
C6 C 0.9883(5) 0.7249(5) 0.6441(4) 0.0660(13) Uani 1 1 d . . . . .
H6 H 0.949549 0.643828 0.587493 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2154(5) 0.2909(6) 0.1923(4) 0.0724(14) Uani 1 1 d . . . . .
H26 H 0.141259 0.283712 0.191861 0.087 Uiso 1 1 calc R U . . .
C39 C 0.6862(5) 0.4560(5) 0.0839(4) 0.0724(14) Uani 1 1 d . . . . .
H39 H 0.673500 0.397973 0.103190 0.087 Uiso 1 1 calc R U . . .
C28 C 0.3393(6) 0.2090(5) 0.1142(4) 0.0780(15) Uani 1 1 d . . . . .
H28 H 0.349756 0.145679 0.061127 0.094 Uiso 1 1 calc R U . . .
C13 C 0.7013(5) 0.9552(6) 0.7294(5) 0.0780(15) Uani 1 1 d . . . . .
H13 H 0.669402 0.954966 0.784879 0.094 Uiso 1 1 calc R U . . .
C15 C 0.7496(5) 1.0339(5) 0.6170(5) 0.0785(16) Uani 1 1 d . . . . .
H15 H 0.750895 1.088384 0.596580 0.094 Uiso 1 1 calc R U . . .
C27 C 0.2307(6) 0.1968(5) 0.1144(4) 0.0774(15) Uani 1 1 d . . . . .
H27 H 0.166827 0.125106 0.062093 0.093 Uiso 1 1 calc R U . . .
C2 C 0.5690(5) 0.0658(5) 0.1737(4) 0.0669(13) Uani 1 1 d . . . . .
C22 C 0.5708(5) 0.7923(5) 0.2919(5) 0.0762(15) Uani 1 1 d . . . . .
H22 H 0.601089 0.810844 0.242465 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5181(6) 0.8543(5) 0.3548(5) 0.0819(17) Uani 1 1 d . . . . .
H21 H 0.513044 0.916223 0.348914 0.098 Uiso 1 1 calc R U . . .
C14 C 0.7035(5) 1.0341(6) 0.6993(5) 0.0820(16) Uani 1 1 d . . . . .
H14 H 0.673925 1.088406 0.734433 0.098 Uiso 1 1 calc R U . . .
C20 C 0.4729(6) 0.8267(5) 0.4260(5) 0.0835(17) Uani 1 1 d . . . . .
H20 H 0.436055 0.869098 0.468094 0.100 Uiso 1 1 calc R U . . .
C42 C 1.0172(6) 0.5773(6) 0.3257(5) 0.0810(16) Uani 1 1 d . . . . .
H42 H 0.982363 0.568777 0.377446 0.097 Uiso 1 1 calc R U . . .
C10 C 1.0202(6) 0.9319(5) 0.7315(4) 0.0812(17) Uani 1 1 d . . . . .
H10 H 1.002439 0.991634 0.734388 0.097 Uiso 1 1 calc R U . . .
C35 C 0.7825(6) 0.6610(5) 0.1202(5) 0.0863(18) Uani 1 1 d . . . . .
H35 H 0.834944 0.744059 0.165357 0.104 Uiso 1 1 calc R U . . .
C34 C 1.0182(6) 0.6059(7) 0.1801(5) 0.0869(18) Uani 1 1 d . . . . .
H34 H 0.985516 0.619184 0.133591 0.104 Uiso 1 1 calc R U . . .
C8 C 1.1308(6) 0.8759(7) 0.8089(5) 0.0899(19) Uani 1 1 d . . . . .
H8 H 1.187684 0.897264 0.863359 0.108 Uiso 1 1 calc R U . . .
C7 C 1.0732(5) 0.7577(6) 0.7258(5) 0.0817(16) Uani 1 1 d . . . . .
H7 H 1.090715 0.698144 0.723764 0.098 Uiso 1 1 calc R U . . .
C9 C 1.1046(6) 0.9638(6) 0.8119(5) 0.093(2) Uani 1 1 d . . . . .
H9 H 1.144020 1.044956 0.868435 0.112 Uiso 1 1 calc R U . . .
C37 C 0.6445(6) 0.5039(7) -0.0428(5) 0.0914(19) Uani 1 1 d . . . . .
H37 H 0.603908 0.479121 -0.108394 0.110 Uiso 1 1 calc R U . . .
C38 C 0.6248(6) 0.4195(6) -0.0134(5) 0.098(2) Uani 1 1 d . . . . .
H38 H 0.570029 0.337321 -0.058653 0.117 Uiso 1 1 calc R U . . .
C43 C 1.1182(6) 0.5697(7) 0.3177(6) 0.099(2) Uani 1 1 d . . . . .
H43 H 1.152991 0.559716 0.365756 0.119 Uiso 1 1 calc R U . . .
C36 C 0.7224(7) 0.6221(7) 0.0229(5) 0.099(2) Uani 1 1 d . . . . .
H36 H 0.736051 0.679081 0.002231 0.118 Uiso 1 1 calc R U . . .
C32 C 1.1689(6) 0.5768(7) 0.2389(6) 0.099(2) Uani 1 1 d . . . . .
H32 H 1.236533 0.569380 0.232303 0.119 Uiso 1 1 calc R U . . .
C33 C 1.1189(6) 0.5948(7) 0.1710(6) 0.101(2) Uani 1 1 d . . . . .
H33 H 1.152687 0.599751 0.117654 0.121 Uiso 1 1 calc R U . . .
C31 C 0.9254(9) 0.2051(10) -0.0188(8) 0.101(3) Uani 0.75 1 d . . P . .
N3 N 0.9803(10) 0.1597(12) -0.0490(10) 0.171(5) Uani 0.75 1 d . . P . .
C44 C 0.8559(10) 0.2590(10) 0.0168(9) 0.118(3) Uani 0.75 1 d . . P . .
H44A H 0.776492 0.199742 -0.021992 0.177 Uiso 0.75 1 calc R U P . .
H44B H 0.878814 0.327807 0.007025 0.177 Uiso 0.75 1 calc R U P . .
H44C H 0.863416 0.287262 0.090463 0.177 Uiso 0.75 1 calc R U P . .


_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
Cu1 P3 2.3442(13) . ?
Cu1 P1 2.3283(13) . ?
Cu1 S1 2.3328(12) . ?
Cu1 P2 2.3138(13) . ?
P3 C24 1.830(5) . ?
P3 C18 1.835(4) . ?
P3 C17 1.826(4) . ?
P1 C11 1.828(5) . ?
P1 C5 1.829(5) . ?
P1 C4 1.846(5) . ?
S1 C1 1.709(5) . ?
P2 C40 1.814(5) . ?
P2 C41 1.834(5) . ?
P2 C3 1.846(5) . ?
S2 C1 1.753(5) . ?
S2 C2 1.727(5) . ?
S3 C2 1.678(5) . ?
N1 N2 1.394(5) . ?
N1 C1 1.299(6) . ?
N2 H2 0.8600 . ?
N2 C2 1.316(6) . ?
C24 C29 1.380(6) . ?
C24 C25 1.386(7) . ?
C11 C16 1.388(6) . ?
C11 C12 1.392(7) . ?
C18 C23 1.378(6) . ?
C18 C19 1.375(6) . ?
C17 C17 1.536(8) 2_666 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C5 C6 1.378(7) . ?
C5 C10 1.380(7) . ?
C40 C39 1.374(7) . ?
C40 C35 1.382(7) . ?
C41 C42 1.379(7) . ?
C41 C34 1.387(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.385(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.525(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.381(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.381(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C26 1.382(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(8) . ?
C39 H39 0.9300 . ?
C39 C38 1.387(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.357(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.353(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.371(9) . ?
C27 H27 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.356(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.353(9) . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.366(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.375(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.369(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.383(9) . ?
C8 H8 0.9300 . ?
C8 C7 1.359(9) . ?
C8 C9 1.377(9) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.366(9) . ?
C37 C36 1.337(9) . ?
C38 H38 0.9300 . ?
C43 H43 0.9300 . ?
C43 C32 1.377(9) . ?
C36 H36 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.359(9) . ?
C33 H33 0.9300 . ?
C31 N3 1.106(14) . ?
C31 C44 1.363(14) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P3 106.18(5) . . ?
P1 Cu1 S1 109.27(5) . . ?
S1 Cu1 P3 113.43(5) . . ?
P2 Cu1 P3 117.38(5) . . ?
P2 Cu1 P1 89.91(5) . . ?
P2 Cu1 S1 117.02(5) . . ?
C24 P3 Cu1 123.73(15) . . ?
C24 P3 C18 101.4(2) . . ?
C18 P3 Cu1 114.39(15) . . ?
C17 P3 Cu1 109.54(15) . . ?
C17 P3 C24 101.4(2) . . ?
C17 P3 C18 104.07(19) . . ?
C11 P1 Cu1 119.51(15) . . ?
C11 P1 C5 102.0(2) . . ?
C11 P1 C4 104.5(2) . . ?
C5 P1 Cu1 126.28(15) . . ?
C5 P1 C4 98.6(2) . . ?
C4 P1 Cu1 101.94(15) . . ?
C1 S1 Cu1 105.69(16) . . ?
C40 P2 Cu1 123.00(16) . . ?
C40 P2 C41 103.8(2) . . ?
C40 P2 C3 104.0(2) . . ?
C41 P2 Cu1 120.25(16) . . ?
C41 P2 C3 100.6(2) . . ?
C3 P2 Cu1 101.52(15) . . ?
C2 S2 C1 91.0(2) . . ?
C1 N1 N2 109.8(4) . . ?
N1 N2 H2 120.3 . . ?
C2 N2 N1 119.5(4) . . ?
C2 N2 H2 120.3 . . ?
C29 C24 P3 120.6(4) . . ?
C29 C24 C25 117.9(5) . . ?
C25 C24 P3 121.6(3) . . ?
C16 C11 P1 123.3(4) . . ?
C16 C11 C12 118.6(4) . . ?
C12 C11 P1 118.1(3) . . ?
C23 C18 P3 117.3(3) . . ?
C19 C18 P3 124.1(4) . . ?
C19 C18 C23 118.6(4) . . ?
P3 C17 H17A 109.5 . . ?
P3 C17 H17B 109.5 . . ?
C17 C17 P3 110.7(4) 2_666 . ?
C17 C17 H17A 109.5 2_666 . ?
C17 C17 H17B 109.5 2_666 . ?
H17A C17 H17B 108.1 . . ?
S1 C1 S2 120.6(3) . . ?
N1 C1 S1 126.9(4) . . ?
N1 C1 S2 112.5(3) . . ?
C6 C5 P1 119.5(4) . . ?
C6 C5 C10 118.7(5) . . ?
C10 C5 P1 121.7(4) . . ?
C39 C40 P2 117.6(4) . . ?
C39 C40 C35 118.2(5) . . ?
C35 C40 P2 124.1(4) . . ?
C42 C41 P2 119.2(4) . . ?
C42 C41 C34 117.9(5) . . ?
C34 C41 P2 122.7(4) . . ?
C18 C23 H23 119.4 . . ?
C18 C23 C22 121.1(5) . . ?
C22 C23 H23 119.4 . . ?
P2 C3 H3A 109.8 . . ?
P2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 P2 109.3(3) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.8(5) . . ?
C15 C16 H16 120.1 . . ?
C24 C29 H29 119.6 . . ?
C24 C29 C28 120.9(5) . . ?
C28 C29 H29 119.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
P1 C4 H4A 108.9 . . ?
P1 C4 H4B 108.9 . . ?
C3 C4 P1 113.4(3) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.6 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(5) . . ?
C20 C19 H19 120.2 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.1(5) . . ?
C38 C39 H39 119.9 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C16 C15 H15 119.5 . . ?
C14 C15 C16 120.9(5) . . ?
C14 C15 H15 119.5 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.2 . . ?
S3 C2 S2 126.5(3) . . ?
N2 C2 S2 107.2(4) . . ?
N2 C2 S3 126.3(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.2 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.6 . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.3(5) . . ?
C43 C42 H42 119.4 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.8(5) . . ?
C9 C10 H10 119.6 . . ?
C40 C35 H35 119.7 . . ?
C36 C35 C40 120.5(6) . . ?
C36 C35 H35 119.7 . . ?
C41 C34 H34 119.9 . . ?
C33 C34 C41 120.3(6) . . ?
C33 C34 H34 119.9 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(6) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.2(6) . . ?
C37 C38 H38 119.9 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C32 120.5(6) . . ?
C32 C43 H43 119.8 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2(6) . . ?
C37 C36 H36 119.4 . . ?
C43 C32 H32 120.4 . . ?
C33 C32 C43 119.1(6) . . ?
C33 C32 H32 120.4 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.9(6) . . ?
C32 C33 H33 119.6 . . ?
N3 C31 C44 178.8(14) . . ?
C31 C44 H44A 109.5 . . ?
C31 C44 H44B 109.5 . . ?
C31 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
Cu1 P3 C24 C29 -3.6(4) . . . . ?
Cu1 P3 C24 C25 175.8(3) . . . . ?
Cu1 P3 C18 C23 50.2(4) . . . . ?
Cu1 P3 C18 C19 -128.6(4) . . . . ?
Cu1 P3 C17 C17 -62.9(5) . . . 2_666 ?
Cu1 P1 C11 C16 -89.8(4) . . . . ?
Cu1 P1 C11 C12 88.2(4) . . . . ?
Cu1 P1 C5 C6 10.5(5) . . . . ?
Cu1 P1 C5 C10 -173.6(4) . . . . ?
Cu1 P1 C4 C3 33.9(3) . . . . ?
Cu1 S1 C1 S2 -151.7(2) . . . . ?
Cu1 S1 C1 N1 27.4(5) . . . . ?
Cu1 P2 C40 C39 -52.1(5) . . . . ?
Cu1 P2 C40 C35 124.8(5) . . . . ?
Cu1 P2 C41 C42 -14.3(5) . . . . ?
Cu1 P2 C41 C34 169.3(4) . . . . ?
Cu1 P2 C3 C4 46.2(4) . . . . ?
P3 C24 C29 C28 178.2(4) . . . . ?
P3 C24 C25 C26 -178.8(4) . . . . ?
P3 C18 C23 C22 179.1(4) . . . . ?
P3 C18 C19 C20 -179.2(5) . . . . ?
P1 C11 C16 C15 -178.2(4) . . . . ?
P1 C11 C12 C13 178.6(4) . . . . ?
P1 C5 C6 C7 175.9(4) . . . . ?
P1 C5 C10 C9 -175.4(5) . . . . ?
P2 C40 C39 C38 176.9(5) . . . . ?
P2 C40 C35 C36 -178.0(5) . . . . ?
P2 C41 C42 C43 -174.7(5) . . . . ?
P2 C41 C34 C33 176.3(5) . . . . ?
P2 C3 C4 P1 -55.0(4) . . . . ?
N1 N2 C2 S2 -0.8(6) . . . . ?
N1 N2 C2 S3 179.4(4) . . . . ?
N2 N1 C1 S1 -178.6(3) . . . . ?
N2 N1 C1 S2 0.5(5) . . . . ?
C24 P3 C18 C23 -85.4(4) . . . . ?
C24 P3 C18 C19 95.8(5) . . . . ?
C24 P3 C17 C17 69.4(5) . . . 2_666 ?
C24 C29 C28 C27 0.6(8) . . . . ?
C24 C25 C26 C27 0.6(8) . . . . ?
C11 P1 C5 C6 151.8(4) . . . . ?
C11 P1 C5 C10 -32.3(5) . . . . ?
C11 P1 C4 C3 -91.2(4) . . . . ?
C11 C16 C15 C14 -2.2(9) . . . . ?
C11 C12 C13 C14 1.1(9) . . . . ?
C18 P3 C24 C29 126.3(4) . . . . ?
C18 P3 C24 C25 -54.3(4) . . . . ?
C18 P3 C17 C17 174.4(4) . . . 2_666 ?
C18 C23 C22 C21 1.4(9) . . . . ?
C18 C19 C20 C21 -1.4(10) . . . . ?
C17 P3 C24 C29 -126.6(4) . . . . ?
C17 P3 C24 C25 52.8(4) . . . . ?
C17 P3 C18 C23 169.7(4) . . . . ?
C17 P3 C18 C19 -9.2(5) . . . . ?
C1 S2 C2 S3 -179.3(4) . . . . ?
C1 S2 C2 N2 0.9(4) . . . . ?
C1 N1 N2 C2 0.2(6) . . . . ?
C5 P1 C11 C16 125.6(4) . . . . ?
C5 P1 C11 C12 -56.4(4) . . . . ?
C5 P1 C4 C3 164.0(3) . . . . ?
C5 C6 C7 C8 -0.2(9) . . . . ?
C5 C10 C9 C8 -0.6(11) . . . . ?
C40 P2 C41 C42 -156.8(5) . . . . ?
C40 P2 C41 C34 26.8(5) . . . . ?
C40 P2 C3 C4 174.8(3) . . . . ?
C40 C39 C38 C37 1.1(11) . . . . ?
C40 C35 C36 C37 1.5(12) . . . . ?
C41 P2 C40 C39 89.0(4) . . . . ?
C41 P2 C40 C35 -94.1(5) . . . . ?
C41 P2 C3 C4 -77.9(4) . . . . ?
C41 C42 C43 C32 -2.7(11) . . . . ?
C41 C34 C33 C32 -0.8(12) . . . . ?
C23 C18 C19 C20 2.0(8) . . . . ?
C23 C22 C21 C20 -0.7(10) . . . . ?
C3 P2 C40 C39 -166.1(4) . . . . ?
C3 P2 C40 C35 10.8(6) . . . . ?
C3 P2 C41 C42 95.8(5) . . . . ?
C3 P2 C41 C34 -80.5(5) . . . . ?
C16 C11 C12 C13 -3.3(8) . . . . ?
C16 C15 C14 C13 0.0(10) . . . . ?
C29 C24 C25 C26 0.7(7) . . . . ?
C29 C28 C27 C26 0.7(9) . . . . ?
C12 C11 C16 C15 3.8(8) . . . . ?
C12 C13 C14 C15 0.6(10) . . . . ?
C4 P1 C11 C16 23.3(5) . . . . ?
C4 P1 C11 C12 -158.7(4) . . . . ?
C4 P1 C5 C6 -101.2(4) . . . . ?
C4 P1 C5 C10 74.6(5) . . . . ?
C25 C24 C29 C28 -1.3(7) . . . . ?
C25 C26 C27 C28 -1.3(8) . . . . ?
C19 C18 C23 C22 -2.0(8) . . . . ?
C6 C5 C10 C9 0.5(9) . . . . ?
C39 C40 C35 C36 -1.1(10) . . . . ?
C2 S2 C1 S1 178.3(3) . . . . ?
C2 S2 C1 N1 -0.8(4) . . . . ?
C22 C21 C20 C19 0.8(10) . . . . ?
C42 C41 C34 C33 -0.1(10) . . . . ?
C42 C43 C32 C33 1.8(12) . . . . ?
C10 C5 C6 C7 -0.1(8) . . . . ?
C35 C40 C39 C38 -0.2(9) . . . . ?
C34 C41 C42 C43 1.8(10) . . . . ?
C7 C8 C9 C10 0.3(11) . . . . ?
C9 C8 C7 C6 0.1(10) . . . . ?
C38 C37 C36 C35 -0.6(12) . . . . ?
C43 C32 C33 C34 0.0(13) . . . . ?
C36 C37 C38 C39 -0.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.244
_oxdiff_exptl_absorpt_empirical_full_min 0.664
