# Supplementary Information (SI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 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_na-10_auto
_database_code_depnum_ccdc_archive 'CCDC 2422623'
loop_
_audit_author_name
_audit_author_address
'Akash Shrivastav'
;Banaras Hindu University
India
;
_audit_update_record             
;
2025-12-11 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-05
_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         'C26 H22 N8 S2 Zn, C3 H7 N O'
_chemical_formula_sum            'C29 H29 N9 O S2 Zn'
_chemical_formula_weight         649.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H N 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.72710(14)
_cell_length_b                   19.29125(17)
_cell_length_c                   11.45396(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.6724(11)
_cell_angle_gamma                90
_cell_volume                     3064.18(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.7730
_cell_measurement_theta_min      3.9220
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94652
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19264
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.911
_diffrn_reflns_theta_min         3.926
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00 106.00   0.50    0.20    --   40.83  77.00  30.00   80
  2  ω     22.00  75.00   0.50    0.20    --   40.83  65.00  60.00  106
  3  ω     15.00  62.00   0.50    0.20    --   40.83  77.00  30.00   94
  4  ω     20.00  48.00   0.50    0.20    --   40.83  77.00   0.00   56
  5  ω     14.00  52.00   0.50    0.20    --   40.83  77.00 -30.00   76
  6  ω     32.00  58.00   0.50    0.20    --   40.83  54.00 -30.00   52
  7  ω     53.00  79.00   0.50    0.20    --   40.83  32.00 -30.00   52
  8  ω     69.00 108.00   0.50    0.20    --   40.83  54.00 -30.00   78
  9  ω     28.00  82.00   0.50    0.20    --   40.83  29.00-113.00  108
 10  ω     77.00 155.00   0.50    0.38    --  104.00  77.00 -30.00  156
 11  ω     78.00 147.00   0.50    0.38    --  104.00  75.00 -20.59  138
 12  ω     78.00 103.00   0.50    0.38    --  104.00  77.00 -90.00   50
 13  ω     77.00 125.00   0.50    0.38    --  104.00  77.00 -60.00   96
 14  ω     81.00 162.00   0.50    0.38    --  104.00  77.00  30.00  162
 15  ω     82.00 148.00   0.50    0.38    --  104.00  68.00  60.00  132
 16  ω     80.00 109.00   0.50    0.38    --  104.00  68.00  30.00   58
 17  ω     87.00 112.00   0.50    0.38    --  104.00  68.00   0.00   50
 18  ω     77.00 111.00   0.50    0.38    --  104.00  77.00   0.00   68
 19  ω     80.00 106.00   0.50    0.38    --  104.00  68.00 -30.00   52
 20  ω    144.00 170.00   0.50    0.38    --  104.00  68.00 -60.00   52
 21  ω     85.00 149.00   0.50    0.38    --  104.00  59.00 -60.00  128
 22  ω     85.00 149.00   0.50    0.38    --  104.00  60.00   0.88  128
 23  ω    113.00 141.00   0.50    0.38    --  104.00  59.00  30.00   56
 24  ω     82.00 108.00   0.50    0.38    --  104.00  59.00  30.00   52
 25  ω     84.00 148.00   0.50    0.38    --  104.00  59.00  60.00  128
 26  ω    137.00 163.00   0.50    0.38    --  104.00  59.00 -30.00   52
 27  ω     83.00 120.00   0.50    0.38    --  104.00  59.00 -30.00   74
 28  ω    108.00 171.00   0.50    0.38    --  104.00  59.00 -90.00  126
 29  ω     90.00 171.00   0.50    0.38    --  104.00  33.00-150.00  162
 30  ω    110.00 172.00   0.50    0.38    --  104.00  33.00-180.00  124
 31  ω    148.00 173.00   0.50    0.38    --  104.00  29.00-113.00   50
 32  ω     94.00 127.00   0.50    0.38    --  104.00  29.00-113.00   66
 33  ω    127.00 152.00   0.50    0.38    --  104.00  25.00 120.00   50
 34  ω    142.00 174.00   0.50    0.38    --  104.00  25.00 150.00   64
 35  ω     92.00 131.00   0.50    0.38    --  104.00  25.00 150.00   78
 36  ω    102.00 128.00   0.50    0.38    --  104.00 111.00  60.00   52
 37  ω    117.00 145.00   0.50    0.38    --  104.00  93.00 -60.00   56
 38  ω    140.00 165.00   0.50    0.38    --  104.00  93.00 -90.00   50
 39  ω    105.00 131.00   0.50    0.38    --  104.00  93.00 -90.00   52
 40  ω    -27.00  33.00   0.50    0.20    --   40.83 -29.00  85.00  120
 41  ω     40.00  65.00   0.50    0.38    --  104.00 -59.00-150.00   50
 42  ω     43.00  68.00   0.50    0.38    --  104.00 -59.00-120.00   50
 43  ω     36.00  63.00   0.50    0.38    --  104.00 -59.00 -90.00   54
 44  ω     39.00  67.00   0.50    0.38    --  104.00 -59.00   0.00   56
 45  ω     48.00  75.00   0.50    0.38    --  104.00 -77.00 120.00   54
 46  ω     37.00  99.00   0.50    0.38    --  104.00 -87.00 120.00  124
 47  ω     73.00 106.00   0.50    0.38    --  104.00-133.00  60.00   66
 48  ω     93.00 118.00   0.50    0.38    --  104.00-133.00  90.00   50
 49  ω     38.00  83.00   0.50    0.38    --  104.00-111.00 120.00   90
 50  ω     58.00  86.00   0.50    0.38    --  104.00-133.00  90.00   56
 51  ω     47.00 100.00   0.50    0.20    --   40.83-138.00 -30.00  106
 52  ω     39.00  98.00   0.50    0.38    --  104.00-111.00 -60.00  118
 53  ω     40.00  65.00   0.50    0.38    --  104.00-111.00-150.00   50
 54  ω     39.00  64.00   0.50    0.38    --  104.00-111.00-180.00   50
 55  ω     77.00 105.00   0.50    0.38    --  104.00-111.00-150.00   56
 56  ω     39.00 106.00   0.50    0.38    --  104.00 -93.00   0.00  134
 57  ω     72.00 103.00   0.50    0.38    --  104.00 -93.00  60.00   62
 58  ω    105.00 131.00   0.50    0.38    --  104.00 -87.00 120.00   52
 59  ω    -25.00  28.00   0.50    0.20    --  -40.83  77.00 -90.00  106
 60  ω    -28.00  15.00   0.50    0.20    --  -40.83  29.00-113.00   86
 61  ω    -61.00 -31.00   0.50    0.20    --  -40.83  77.00 -90.00   60
 62  ω    -59.00 -18.00   0.50    0.20    --  -40.83  54.00   0.00   82
 63  ω    -11.00  25.00   0.50    0.20    --  -40.83  54.00   0.00   72
 64  ω    -45.00 -15.00   0.50    0.38    --  -82.50  42.00 -60.00   60
 65  ω   -109.00 -58.00   0.50    0.20    --  -40.83 -29.00  85.00  102
 66  ω    -47.00 -21.00   0.50    0.38    --  -82.50  42.00  60.00   52
 67  ω    -49.00 -24.00   0.50    0.38    --  -82.50  50.00  30.00   50
 68  ω    -50.00 -24.00   0.50    0.20    --  -40.83 -11.00 -60.00   52
 69  ω   -113.00 -87.00   0.50    0.20    --  -40.83 -11.00 -60.00   52
 70  ω    -81.00 -55.00   0.50    0.38    --  -82.50 -77.00  30.00   52
 71  ω    -80.00 -55.00   0.50    0.38    --  -82.50 -77.00  17.57   50
 72  ω    -80.00 -55.00   0.50    0.38    --  -82.50 -77.00   0.00   50
 73  ω    -87.00 -55.00   0.50    0.38    --  -82.50 -77.00  -9.69   64
 74  ω   -151.00-102.00   0.50    0.38    --  -82.50 -77.00  17.57   98
 75  ω   -142.00-116.00   0.50    0.38    --  -82.50 -77.00  -9.69   52
 76  ω   -138.00-113.00   0.50    0.38    --  -82.50 -77.00 -49.80   50
 77  ω   -137.00-111.00   0.50    0.38    --  -82.50 -77.00 -30.00   52
 78  ω    -80.00 -55.00   0.50    0.38    --  -82.50 -77.00 -49.80   50
 79  ω    -80.00 -55.00   0.50    0.38    --  -82.50 -77.00 -30.00   50
 80  ω    -81.00 -55.00   0.50    0.38    --  -82.50 -77.00 -35.78   52
 81  ω    -82.00 -57.00   0.50    0.38    --  -82.50 -71.00 -63.51   50
 82  ω    -87.00 -57.00   0.50    0.38    --  -82.50 -71.00 -74.23   60
 83  ω   -100.00 -58.00   0.50    0.38    --  -82.50 -68.00 -90.00   84
 84  ω   -147.00-122.00   0.50    0.38    --  -82.50 -71.00 -74.23   50
 85  ω    -83.00 -58.00   0.50    0.38    --  -82.50 -68.00 -30.00   50
 86  ω    -83.00 -58.00   0.50    0.38    --  -82.50 -68.00  30.00   50
 87  ω   -151.00 -96.00   0.50    0.38    --  -82.50 -77.00  60.00  110
 88  ω   -118.00 -70.00   0.50    0.38    --  -82.50 -29.00  85.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0424493000
_diffrn_orient_matrix_UB_12      0.0292345000
_diffrn_orient_matrix_UB_13      -0.0957365000
_diffrn_orient_matrix_UB_21      -0.0991300000
_diffrn_orient_matrix_UB_22      -0.0073844000
_diffrn_orient_matrix_UB_23      -0.1023236000
_diffrn_orient_matrix_UB_31      -0.0266788000
_diffrn_orient_matrix_UB_32      0.0739613000
_diffrn_orient_matrix_UB_33      0.0276194000
_diffrn_oxdiff_digest_hkl        
;
017109b5c92b88234af8e8ab69ed5b7f52df30
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2823
_reflns_number_total             3017
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.00024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3017
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.076
_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)+(0.0365P)²+1.3210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0728
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C14-O3
 1.22 with sigma of 0.02
 C14-N5
 1.36 with sigma of 0.02
 N5-C15
 1.45 with sigma of 0.02
 N5-C16
 1.46 with sigma of 0.02
 C14-C15
 2.46 with sigma of 0.04
 C14-C16
 2.45 with sigma of 0.04
 N5-C15 \\sim N5-C16
 with sigma of 0.02
2. Restrained planarity
 C14, O3, N5, C15, C16
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C14 \\sim O3 \\sim N5 \\sim C15 \\sim C16: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C14, O3, N5, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C14(0.5) H14(0.5) O3(0.5) N5(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 H15C(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C9(H9), C6(H6), C1(H1), C4(H4A), C13(H13), C3(H3), C2(H2), C12(H12),
 C10(H10), C11(H11), C14(H14)
6.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_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
Zn1 Zn 0.500000 0.32058(2) 0.250000 0.04439(11) Uani 1 2 d S T P . .
S1 S 0.52416(3) 0.40297(2) 0.42042(4) 0.05110(12) Uani 1 1 d . . . . .
N2 N 0.37132(8) 0.30625(6) 0.29468(11) 0.0415(3) Uani 1 1 d . . . . .
N1 N 0.41846(9) 0.23264(6) 0.12647(12) 0.0464(3) Uani 1 1 d . . . . .
N4 N 0.39346(9) 0.43391(7) 0.51990(12) 0.0494(3) Uani 1 1 d . . . . .
H4 H 0.438929 0.462777 0.555190 0.059 Uiso 1 1 calc R U . . .
N3 N 0.34587(9) 0.34510(7) 0.37906(12) 0.0485(3) Uani 1 1 d . . . . .
C5 C 0.33708(10) 0.21550(7) 0.14788(14) 0.0436(3) Uani 1 1 d . . . . .
C7 C 0.41202(10) 0.39112(7) 0.43615(13) 0.0424(3) Uani 1 1 d . . . . .
C8 C 0.31235(11) 0.43901(7) 0.55871(14) 0.0450(3) Uani 1 1 d . . . . .
C9 C 0.21926(12) 0.42302(9) 0.48493(16) 0.0552(4) Uani 1 1 d . . . . .
H9 H 0.207136 0.405799 0.405283 0.066 Uiso 1 1 calc R U . . .
C6 C 0.31503(11) 0.25668(8) 0.24154(15) 0.0510(4) Uani 1 1 d . . . . .
H6 H 0.260556 0.246998 0.262421 0.061 Uiso 1 1 calc R U . . .
C1 C 0.43993(13) 0.19717(10) 0.03953(18) 0.0612(4) Uani 1 1 d . . . . .
H1 H 0.495762 0.208796 0.023215 0.073 Uiso 1 1 calc R U . . .
C4 C 0.27664(12) 0.16299(9) 0.08416(16) 0.0542(4) Uani 1 1 d . . . . .
H4A H 0.220672 0.152459 0.100992 0.065 Uiso 1 1 calc R U . . .
C13 C 0.32883(13) 0.46526(9) 0.67721(15) 0.0556(4) Uani 1 1 d . . . . .
H13 H 0.391186 0.476671 0.727075 0.067 Uiso 1 1 calc R U . . .
C3 C 0.30073(13) 0.12662(9) -0.00452(17) 0.0612(4) Uani 1 1 d . . . . .
H3 H 0.261562 0.090824 -0.048107 0.073 Uiso 1 1 calc R U . . .
C2 C 0.38339(14) 0.14394(10) -0.02767(18) 0.0668(5) Uani 1 1 d . . . . .
H2 H 0.401045 0.120296 -0.087483 0.080 Uiso 1 1 calc R U . . .
C12 C 0.25326(16) 0.47444(10) 0.72111(17) 0.0678(5) Uani 1 1 d . . . . .
H12 H 0.264975 0.491813 0.800580 0.081 Uiso 1 1 calc R U . . .
C10 C 0.14420(14) 0.43279(11) 0.5303(2) 0.0692(5) Uani 1 1 d . . . . .
H10 H 0.081538 0.422130 0.480461 0.083 Uiso 1 1 calc R U . . .
C11 C 0.16099(16) 0.45813(11) 0.6484(2) 0.0742(6) Uani 1 1 d . . . . .
H11 H 0.110139 0.464072 0.678384 0.089 Uiso 1 1 calc R U . . .
C14 C 0.0408(3) 0.3122(2) 0.2749(4) 0.0729(10) Uani 0.5 1 d D U P A -1
H14 H 0.105271 0.309997 0.324658 0.088 Uiso 0.5 1 calc R U P A -1
O3 O 0.006(3) 0.36896(15) 0.257(3) 0.092(3) Uani 0.5 1 d D U P A -1
N5 N -0.0010(8) 0.25263(15) 0.2324(10) 0.066(2) Uani 0.5 1 d D U P A -1
C15 C 0.0487(4) 0.1868(3) 0.2625(7) 0.1100(18) Uani 0.5 1 d D U P A -1
H15A H 0.058688 0.168224 0.190003 0.165 Uiso 0.5 1 calc R U P A -1
H15B H 0.010525 0.155008 0.290963 0.165 Uiso 0.5 1 calc R U P A -1
H15C H 0.109919 0.193468 0.326536 0.165 Uiso 0.5 1 calc R U P A -1
C16 C -0.1006(3) 0.2508(3) 0.1516(5) 0.0925(14) Uani 0.5 1 d D U P A -1
H16A H -0.130049 0.295058 0.153217 0.139 Uiso 0.5 1 calc R U P A -1
H16B H -0.134570 0.215606 0.179465 0.139 Uiso 0.5 1 calc R U P A -1
H16C H -0.103247 0.240654 0.068466 0.139 Uiso 0.5 1 calc R U P A -1


_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
Zn1 S1 2.4486(4) 2_655 ?
Zn1 S1 2.4485(4) . ?
Zn1 N2 2.1407(12) . ?
Zn1 N2 2.1407(12) 2_655 ?
Zn1 N1 2.2754(12) 2_655 ?
Zn1 N1 2.2755(12) . ?
S1 C7 1.7356(14) . ?
N2 N3 1.3712(16) . ?
N2 C6 1.2777(19) . ?
N1 C5 1.3431(18) . ?
N1 C1 1.331(2) . ?
N4 H4 0.8600 . ?
N4 C7 1.3612(18) . ?
N4 C8 1.4112(19) . ?
N3 C7 1.3176(19) . ?
C5 C6 1.457(2) . ?
C5 C4 1.383(2) . ?
C8 C9 1.382(2) . ?
C8 C13 1.391(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(2) . ?
C6 H6 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.382(2) . ?
C4 H4A 0.9300 . ?
C4 C3 1.376(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.378(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.372(3) . ?
C2 H2 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.370(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C14 O3 1.199(15) . ?
C14 N5 1.317(7) . ?
N5 C15 1.449(6) . ?
N5 C16 1.447(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
S1 Zn1 S1 99.05(2) . 2_655 ?
N2 Zn1 S1 78.23(3) . . ?
N2 Zn1 S1 111.82(3) . 2_655 ?
N2 Zn1 S1 78.23(3) 2_655 2_655 ?
N2 Zn1 S1 111.82(3) 2_655 . ?
N2 Zn1 N2 165.16(6) . 2_655 ?
N2 Zn1 N1 74.22(4) . . ?
N2 Zn1 N1 94.55(4) . 2_655 ?
N2 Zn1 N1 94.55(4) 2_655 . ?
N2 Zn1 N1 74.22(4) 2_655 2_655 ?
N1 Zn1 S1 152.16(3) 2_655 2_655 ?
N1 Zn1 S1 94.80(3) . 2_655 ?
N1 Zn1 S1 152.16(3) . . ?
N1 Zn1 S1 94.80(3) 2_655 . ?
N1 Zn1 N1 83.59(7) 2_655 . ?
C7 S1 Zn1 96.28(5) . . ?
N3 N2 Zn1 124.89(9) . . ?
C6 N2 Zn1 117.86(10) . . ?
C6 N2 N3 117.22(12) . . ?
C5 N1 Zn1 112.74(9) . . ?
C1 N1 Zn1 129.79(11) . . ?
C1 N1 C5 117.47(13) . . ?
C7 N4 H4 114.5 . . ?
C7 N4 C8 131.02(12) . . ?
C8 N4 H4 114.5 . . ?
C7 N3 N2 112.72(11) . . ?
N1 C5 C6 115.73(12) . . ?
N1 C5 C4 122.63(14) . . ?
C4 C5 C6 121.63(13) . . ?
N4 C7 S1 114.66(10) . . ?
N3 C7 S1 127.42(11) . . ?
N3 C7 N4 117.90(12) . . ?
C9 C8 N4 124.24(14) . . ?
C9 C8 C13 119.29(15) . . ?
C13 C8 N4 116.39(14) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.59(16) . . ?
C10 C9 H9 120.2 . . ?
N2 C6 C5 119.29(13) . . ?
N2 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.27(16) . . ?
C2 C1 H1 118.4 . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 C5 118.88(15) . . ?
C3 C4 H4A 120.6 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.37(17) . . ?
C12 C13 H13 119.8 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.00(15) . . ?
C2 C3 H3 120.5 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.75(16) . . ?
C3 C2 H2 120.6 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.42(17) . . ?
C11 C12 H12 119.8 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.94(18) . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.39(17) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
O3 C14 H14 116.1 . . ?
O3 C14 N5 127.8(18) . . ?
N5 C14 H14 116.1 . . ?
C14 N5 C15 122.8(8) . . ?
C14 N5 C16 120.3(5) . . ?
C16 N5 C15 117.0(5) . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Zn1 S1 C7 N4 -175.09(10) . . . . ?
Zn1 S1 C7 N3 6.62(14) . . . . ?
Zn1 N2 N3 C7 -3.23(18) . . . . ?
Zn1 N2 C6 C5 -4.1(2) . . . . ?
Zn1 N1 C5 C6 1.65(16) . . . . ?
Zn1 N1 C5 C4 -179.42(13) . . . . ?
Zn1 N1 C1 C2 179.17(14) . . . . ?
N2 N3 C7 S1 -3.4(2) . . . . ?
N2 N3 C7 N4 178.37(12) . . . . ?
N1 C5 C6 N2 1.4(2) . . . . ?
N1 C5 C4 C3 0.2(3) . . . . ?
N1 C1 C2 C3 0.2(3) . . . . ?
N4 C8 C9 C10 -177.12(16) . . . . ?
N4 C8 C13 C12 177.62(15) . . . . ?
N3 N2 C6 C5 177.78(13) . . . . ?
C5 N1 C1 C2 -0.6(3) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C7 N4 C8 C9 -29.6(3) . . . . ?
C7 N4 C8 C13 153.72(16) . . . . ?
C8 N4 C7 S1 -178.98(13) . . . . ?
C8 N4 C7 N3 -0.5(2) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C8 C13 C12 C11 -0.3(3) . . . . ?
C9 C8 C13 C12 0.8(2) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C6 N2 N3 C7 174.78(14) . . . . ?
C6 C5 C4 C3 179.05(16) . . . . ?
C1 N1 C5 C6 -178.54(15) . . . . ?
C1 N1 C5 C4 0.4(2) . . . . ?
C4 C5 C6 N2 -177.49(15) . . . . ?
C4 C3 C2 C1 0.4(3) . . . . ?
C13 C8 C9 C10 -0.5(3) . . . . ?
C13 C12 C11 C10 -0.4(3) . . . . ?
O3 C14 N5 C15 -178.7(17) . . . . ?
O3 C14 N5 C16 2(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 1.061
_oxdiff_exptl_absorpt_empirical_full_min 0.948
####################################################################### 
# 
# 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_acr-33_sq
_database_code_depnum_ccdc_archive 'CCDC 2491660'
loop_
_audit_author_name
_audit_author_address
'Akash Shrivastav'
;Banaras Hindu University
India
;
_audit_update_record             
;
2025-12-11 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-06
_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         
'C62 H52 Ag N8 Ni P2 S2, 2(C3 H7 N O), 1[C3H7NO], 1[NO3-]'
_chemical_formula_sum            'C71 H73 Ag N12 Ni O6 P2 S2'
_chemical_formula_weight         1483.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Ag Ag 0.1306 4.2820 '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                   13.47670(10)
_cell_length_b                   16.1583(2)
_cell_length_c                   17.9322(3)
_cell_angle_alpha                102.5080(10)
_cell_angle_beta                 102.5660(10)
_cell_angle_gamma                102.8790(10)
_cell_volume                     3568.41(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9230
_cell_measurement_theta_min      2.6210
_shelx_estimated_absorpt_T_max   0.669
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    3.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
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    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61301
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.157
_diffrn_reflns_theta_min         2.921
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11433
_reflns_number_total             12931
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.222
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         12931
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+0.2912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0828
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N11-C64 \\sim N10-C64
 with sigma of 0.02
 N11-C67 \\sim N10-C69
 with sigma of 0.02
 N11-C68 \\sim N10-C70
 with sigma of 0.02
 C64-C67 \\sim C64-C69
 with sigma of 0.04
 C64-C68 \\sim C64-C70
 with sigma of 0.04
 C67-C68 \\sim C69-C70
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(N10) = Uanis(C70) = Uanis(C69)
Uanis(C67) = Uanis(N11) = Uanis(C68)
4. Rigid body (RIGU) restrains
 N11, C67, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, C69, C70
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H64A)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(N10)=Sof(C70)=Sof(H70A)=
 Sof(H70B)=Sof(H70C)=1-FVAR(1)
 Sof(N11)=Sof(H64)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(H68A)=
 Sof(H68B)=Sof(H68C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), C3(H3), C5(H5), C12(H12), C13(H13), C14(H14), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64A),
 C64(H64), C66(H66)
6.b Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ag1 Ag -0.72743(2) 0.65441(2) 0.31386(2) 0.05317(6) Uani 1 1 d . . . . .
Ni1 Ni -0.79455(3) 0.81472(2) 0.21631(2) 0.05058(9) Uani 1 1 d . . . . .
S1 S -0.82125(4) 0.65851(3) 0.16867(3) 0.04895(11) Uani 1 1 d . . . . .
S2 S -0.69915(4) 0.82744(3) 0.35144(3) 0.05067(11) Uani 1 1 d . . . . .
P1 P -0.84457(4) 0.60009(3) 0.39281(3) 0.04941(12) Uani 1 1 d . . . . .
P2 P -0.57316(4) 0.59913(3) 0.29980(3) 0.05100(12) Uani 1 1 d . . . . .
N6 N -0.64484(13) 0.86922(11) 0.21428(10) 0.0532(4) Uani 1 1 d . . . . .
N2 N -0.95039(13) 0.77114(11) 0.20973(10) 0.0525(4) Uani 1 1 d . . . . .
N7 N -0.55519(13) 0.89232(11) 0.27616(10) 0.0563(4) Uani 1 1 d . . . . .
N4 N -1.00815(12) 0.54315(11) 0.12604(10) 0.0509(4) Uani 1 1 d . . . . .
H4 H -0.970393 0.511987 0.107400 0.061 Uiso 1 1 calc R U . . .
N8 N -0.49186(13) 0.89396(11) 0.40638(10) 0.0542(4) Uani 1 1 d . . . . .
H8 H -0.508650 0.889647 0.449273 0.065 Uiso 1 1 calc R U . . .
N3 N -1.01246(13) 0.68491(11) 0.18060(10) 0.0537(4) Uani 1 1 d . . . . .
O2 O -0.89497(16) 0.41829(14) 0.06890(13) 0.0915(6) Uani 1 1 d . . . . .
N1 N -0.82987(16) 0.93503(12) 0.25433(11) 0.0633(5) Uani 1 1 d . . . . .
C1 C -0.95779(15) 0.62995(13) 0.15945(11) 0.0479(4) Uani 1 1 d . . . . .
N5 N -0.82067(15) 0.82474(12) 0.09887(11) 0.0620(4) Uani 1 1 d . . . . .
C2 C -0.38209(16) 0.92049(13) 0.41401(13) 0.0546(5) Uani 1 1 d . . . . .
N9 N -0.75042(17) 0.40001(15) 0.02955(12) 0.0745(6) Uani 1 1 d . . . . .
O1 O -0.4845(2) 1.12252(15) 0.44076(14) 0.1059(7) Uani 1 1 d . . . . .
C3 C -0.99685(19) 0.83115(15) 0.22765(14) 0.0636(6) Uani 1 1 d . . . . .
H3 H -1.068902 0.816568 0.223806 0.076 Uiso 1 1 calc R U . . .
C4 C -0.57429(16) 0.87439(12) 0.34068(12) 0.0494(4) Uani 1 1 d . . . . .
C5 C -0.66465(17) 0.64279(14) 0.51903(14) 0.0616(5) Uani 1 1 d . . . . .
H5 H -0.628095 0.649252 0.481274 0.074 Uiso 1 1 calc R U . . .
C6 C -0.95493(15) 0.64744(14) 0.39865(12) 0.0514(4) Uani 1 1 d . . . . .
C7 C -0.47519(15) 0.62001(13) 0.39467(13) 0.0524(5) Uani 1 1 d . . . . .
C8 C -0.90859(15) 0.48102(13) 0.35810(12) 0.0514(4) Uani 1 1 d . . . . .
C9 C -0.77421(16) 0.62029(13) 0.49683(12) 0.0511(4) Uani 1 1 d . . . . .
C10 C -1.11378(15) 0.49583(13) 0.11713(12) 0.0525(5) Uani 1 1 d . . . . .
C11 C -0.60906(16) 0.47969(14) 0.25719(13) 0.0555(5) Uani 1 1 d . . . . .
C12 C -1.05515(17) 0.59827(16) 0.39373(14) 0.0637(6) Uani 1 1 d . . . . .
H12 H -1.069573 0.537470 0.385624 0.076 Uiso 1 1 calc R U . . .
C13 C -0.9550(2) 0.33372(16) 0.37221(17) 0.0741(7) Uani 1 1 d . . . . .
H13 H -0.950804 0.295544 0.404097 0.089 Uiso 1 1 calc R U . . .
C14 C -0.33822(18) 0.90135(16) 0.35145(15) 0.0700(6) Uani 1 1 d . . . . .
H14 H -0.381846 0.872671 0.300164 0.084 Uiso 1 1 calc R U . . .
C15 C -0.49306(16) 0.64734(14) 0.24152(13) 0.0541(5) Uani 1 1 d . . . . .
C16 C -0.9320(2) 0.92257(15) 0.25413(14) 0.0640(6) Uani 1 1 d . . . . .
C17 C -0.6092(2) 0.65571(17) 0.59719(16) 0.0736(7) Uani 1 1 d . . . . .
H17 H -0.535575 0.670549 0.611510 0.088 Uiso 1 1 calc R U . . .
C18 C -1.1155(2) 0.7273(2) 0.41243(17) 0.0785(7) Uani 1 1 d . . . . .
H18 H -1.168827 0.754237 0.417523 0.094 Uiso 1 1 calc R U . . .
C19 C -0.90401(17) 0.42360(14) 0.40498(14) 0.0600(5) Uani 1 1 d . . . . .
H19 H -0.866737 0.445136 0.458595 0.072 Uiso 1 1 calc R U . . .
C20 C -1.0109(2) 0.30097(17) 0.29399(18) 0.0802(7) Uani 1 1 d . . . . .
H20 H -1.045656 0.240957 0.272664 0.096 Uiso 1 1 calc R U . . .
C21 C -0.4440(2) 0.55626(16) 0.42583(15) 0.0710(6) Uani 1 1 d . . . . .
H21 H -0.471920 0.497033 0.397047 0.085 Uiso 1 1 calc R U . . .
C22 C -0.7307(2) 0.86378(15) 0.08408(14) 0.0657(6) Uani 1 1 d . . . . .
C23 C -0.7305(3) 0.87772(19) 0.01046(15) 0.0860(8) Uani 1 1 d . . . . .
H23 H -0.668107 0.906598 0.001594 0.103 Uiso 1 1 calc R U . . .
C24 C -0.6349(2) 0.88826(15) 0.14977(13) 0.0647(6) Uani 1 1 d . . . . .
H24 H -0.569184 0.916480 0.145274 0.078 Uiso 1 1 calc R U . . .
C25 C -0.8065(2) 0.4470(2) 0.06307(16) 0.0795(7) Uani 1 1 d . . . . .
H25 H -0.775061 0.507540 0.084067 0.095 Uiso 1 1 calc R U . . .
C26 C -1.13474(18) 0.63873(19) 0.40076(16) 0.0722(6) Uani 1 1 d . . . . .
H26 H -1.201901 0.604763 0.397440 0.087 Uiso 1 1 calc R U . . .
C27 C -0.3273(2) 0.69452(19) 0.21150(19) 0.0811(8) Uani 1 1 d . . . . .
H27 H -0.255363 0.698864 0.221259 0.097 Uiso 1 1 calc R U . . .
C28 C -1.15546(19) 0.41690(15) 0.05743(15) 0.0696(6) Uani 1 1 d . . . . .
H28 H -1.116444 0.399425 0.023188 0.083 Uiso 1 1 calc R U . . .
C29 C -1.17174(19) 0.52131(17) 0.16794(16) 0.0725(6) Uani 1 1 d . . . . .
H29 H -1.144297 0.574233 0.208205 0.087 Uiso 1 1 calc R U . . .
C30 C -0.6615(2) 0.64692(17) 0.65349(16) 0.0769(7) Uani 1 1 d . . . . .
H30 H -0.623592 0.655361 0.705819 0.092 Uiso 1 1 calc R U . . .
C31 C -0.82636(19) 0.61266(17) 0.55500(14) 0.0672(6) Uani 1 1 d . . . . .
H31 H -0.899941 0.598701 0.541333 0.081 Uiso 1 1 calc R U . . .
C32 C -0.31583(19) 0.96275(16) 0.49014(15) 0.0695(6) Uani 1 1 d . . . . .
H32 H -0.344322 0.975223 0.532667 0.083 Uiso 1 1 calc R U . . .
C33 C -0.7704(2) 0.62552(17) 0.63258(15) 0.0764(7) Uani 1 1 d . . . . .
H33 H -0.806274 0.619744 0.670854 0.092 Uiso 1 1 calc R U . . .
C34 C -1.0162(2) 0.77685(19) 0.4166(2) 0.0916(9) Uani 1 1 d . . . . .
H34 H -1.002614 0.837530 0.424178 0.110 Uiso 1 1 calc R U . . .
C35 C -0.53994(19) 0.68179(17) 0.18343(14) 0.0678(6) Uani 1 1 d . . . . .
H35 H -0.611652 0.678190 0.173686 0.081 Uiso 1 1 calc R U . . .
C36 C -0.3288(2) 0.66530(18) 0.54238(16) 0.0760(7) Uani 1 1 d . . . . .
H36 H -0.280058 0.680421 0.592076 0.091 Uiso 1 1 calc R U . . .
C37 C -0.9639(2) 0.44640(17) 0.27859(14) 0.0747(7) Uani 1 1 d . . . . .
H37 H -0.966469 0.483757 0.245817 0.090 Uiso 1 1 calc R U . . .
C38 C -1.0153(2) 0.35752(19) 0.24699(17) 0.0877(8) Uani 1 1 d . . . . .
H38 H -1.053271 0.335691 0.193528 0.105 Uiso 1 1 calc R U . . .
C39 C -0.9095(2) 0.79562(19) 0.03963(15) 0.0769(7) Uani 1 1 d . . . . .
H39 H -0.971346 0.766821 0.049217 0.092 Uiso 1 1 calc R U . . .
C40 C -0.9367(2) 0.73735(16) 0.40975(18) 0.0783(7) Uani 1 1 d . . . . .
H40 H -0.869976 0.771706 0.412634 0.094 Uiso 1 1 calc R U . . .
C41 C -0.7021(2) 0.42963(17) 0.26264(17) 0.0814(7) Uani 1 1 d . . . . .
H41 H -0.745726 0.457194 0.286122 0.098 Uiso 1 1 calc R U . . .
N11 N -0.3900(10) 1.1286(12) 0.3547(6) 0.102(3) Uani 0.421(16) 1 d D . P A 1
C42 C -0.38582(18) 0.65410(17) 0.25479(16) 0.0704(6) Uani 1 1 d . . . . .
H42 H -0.352915 0.631087 0.293364 0.084 Uiso 1 1 calc R U . . .
C43 C -0.2297(2) 0.9250(2) 0.36570(19) 0.0861(8) Uani 1 1 d . . . . .
H43 H -0.200533 0.912002 0.323651 0.103 Uiso 1 1 calc R U . . .
C44 C -0.3750(2) 0.72824(18) 0.15418(18) 0.0807(8) Uani 1 1 d . . . . .
H44 H -0.335516 0.755598 0.125182 0.097 Uiso 1 1 calc R U . . .
C45 C -0.7660(2) 1.01702(16) 0.27704(17) 0.0811(7) Uani 1 1 d . . . . .
H45 H -0.695090 1.025495 0.277965 0.097 Uiso 1 1 calc R U . . .
C46 C -0.3715(2) 0.57961(18) 0.49943(17) 0.0815(8) Uani 1 1 d . . . . .
H46 H -0.351582 0.535750 0.519969 0.098 Uiso 1 1 calc R U . . .
C47 C -0.9721(3) 0.99351(18) 0.27618(18) 0.0870(8) Uani 1 1 d . . . . .
H47 H -1.042855 0.984334 0.275670 0.104 Uiso 1 1 calc R U . . .
C48 C -0.5478(2) 0.43627(17) 0.21948(17) 0.0785(7) Uani 1 1 d . . . . .
H48 H -0.484973 0.468825 0.213834 0.094 Uiso 1 1 calc R U . . .
C49 C -0.9042(3) 1.07768(19) 0.2988(2) 0.1002(10) Uani 1 1 d . . . . .
H49 H -0.929192 1.126174 0.313720 0.120 Uiso 1 1 calc R U . . .
C50 C -0.7932(2) 0.3062(2) -0.00456(18) 0.0947(9) Uani 1 1 d . . . . .
H50A H -0.844152 0.283481 0.021347 0.142 Uiso 1 1 calc R U . . .
H50B H -0.737019 0.278583 0.002461 0.142 Uiso 1 1 calc R U . . .
H50C H -0.827137 0.293676 -0.060310 0.142 Uiso 1 1 calc R U . . .
C51 C -0.4811(2) 0.72164(19) 0.13959(16) 0.0790(7) Uani 1 1 d . . . . .
H51 H -0.513614 0.743909 0.100248 0.095 Uiso 1 1 calc R U . . .
C52 C -0.6711(3) 0.29688(18) 0.19768(17) 0.0880(8) Uani 1 1 d . . . . .
H52 H -0.691911 0.235617 0.178068 0.106 Uiso 1 1 calc R U . . .
C53 C -0.1642(2) 0.9674(2) 0.4406(2) 0.0904(9) Uani 1 1 d . . . . .
H53 H -0.091001 0.983251 0.449365 0.108 Uiso 1 1 calc R U . . .
C54 C -0.5788(2) 0.34563(19) 0.19038(18) 0.0896(9) Uani 1 1 d . . . . .
H54 H -0.536707 0.317420 0.165590 0.108 Uiso 1 1 calc R U . . .
C55 C -0.2069(2) 0.98633(19) 0.50259(19) 0.0884(8) Uani 1 1 d . . . . .
H55 H -0.162448 1.015299 0.553570 0.106 Uiso 1 1 calc R U . . .
C56 C -0.4314(2) 0.70677(16) 0.43922(16) 0.0804(8) Uani 1 1 d . . . . .
H56 H -0.451901 0.750993 0.419646 0.096 Uiso 1 1 calc R U . . .
C57 C -0.9148(3) 0.8058(2) -0.03482(16) 0.0928(9) Uani 1 1 d . . . . .
H57 H -0.978705 0.784349 -0.074702 0.111 Uiso 1 1 calc R U . . .
C58 C -0.8014(3) 1.09013(18) 0.29936(19) 0.0960(9) Uani 1 1 d . . . . .
H58 H -0.755331 1.146865 0.314492 0.115 Uiso 1 1 calc R U . . .
C59 C -1.2714(2) 0.4668(2) 0.1580(2) 0.1015(10) Uani 1 1 d . . . . .
H59 H -1.310701 0.483215 0.192364 0.122 Uiso 1 1 calc R U . . .
C60 C -0.8245(3) 0.8480(2) -0.04930(16) 0.0982(10) Uani 1 1 d . . . . .
H60 H -0.826302 0.856577 -0.099141 0.118 Uiso 1 1 calc R U . . .
C61 C -1.2553(2) 0.36435(19) 0.0491(2) 0.0995(10) Uani 1 1 d . . . . .
H61 H -1.283335 0.311220 0.009134 0.119 Uiso 1 1 calc R U . . .
C62 C -0.3584(3) 0.72927(19) 0.51161(18) 0.0940(9) Uani 1 1 d . . . . .
H62 H -0.328686 0.788465 0.540115 0.113 Uiso 1 1 calc R U . . .
C63 C -1.3133(2) 0.3892(2) 0.0986(3) 0.1127(12) Uani 1 1 d . . . . .
H63 H -1.380912 0.353757 0.092137 0.135 Uiso 1 1 calc R U . . .
C64 C -0.3993(4) 1.13036(19) 0.4285(2) 0.0985(10) Uani 1 1 d D . . . .
H64A H -0.344475 1.137750 0.473198 0.118 Uiso 0.579(16) 1 calc R U P A 2
H64 H -0.339788 1.137641 0.469645 0.118 Uiso 0.421(16) 1 calc R U P A 1
C65 C -0.6493(3) 0.4426(2) 0.0193(2) 0.1022(10) Uani 1 1 d . . . . .
H65A H -0.628578 0.504452 0.046549 0.153 Uiso 1 1 calc R U . . .
H65B H -0.655898 0.435044 -0.036320 0.153 Uiso 1 1 calc R U . . .
H65C H -0.596541 0.416271 0.040902 0.153 Uiso 1 1 calc R U . . .
C66 C -0.7321(3) 0.33827(19) 0.2336(2) 0.0977(10) Uani 1 1 d . . . . .
H66 H -0.794839 0.305160 0.238884 0.117 Uiso 1 1 calc R U . . .
C67 C -0.4829(10) 1.1295(7) 0.2916(6) 0.102(3) Uani 0.421(16) 1 d D . P A 1
H67A H -0.526311 1.159987 0.315951 0.152 Uiso 0.421(16) 1 calc R U P A 1
H67B H -0.523898 1.069841 0.263096 0.152 Uiso 0.421(16) 1 calc R U P A 1
H67C H -0.458064 1.159168 0.255426 0.152 Uiso 0.421(16) 1 calc R U P A 1
C68 C -0.2960(11) 1.1228(7) 0.3290(9) 0.102(3) Uani 0.421(16) 1 d D . P A 1
H68A H -0.316239 1.079055 0.278574 0.152 Uiso 0.421(16) 1 calc R U P A 1
H68B H -0.248567 1.106344 0.367611 0.152 Uiso 0.421(16) 1 calc R U P A 1
H68C H -0.261237 1.179103 0.323860 0.152 Uiso 0.421(16) 1 calc R U P A 1
C69 C -0.4460(7) 1.1077(5) 0.2888(4) 0.0993(18) Uani 0.579(16) 1 d D . P A 2
H69A H -0.421492 1.144739 0.257465 0.149 Uiso 0.579(16) 1 calc R U P A 2
H69B H -0.511554 1.115980 0.297005 0.149 Uiso 0.579(16) 1 calc R U P A 2
H69C H -0.456870 1.046932 0.261434 0.149 Uiso 0.579(16) 1 calc R U P A 2
N10 N -0.3689(7) 1.1305(9) 0.3636(4) 0.0993(18) Uani 0.579(16) 1 d D . P A 2
C70 C -0.2553(7) 1.1455(5) 0.3659(6) 0.0993(18) Uani 0.579(16) 1 d D . P A 2
H70A H -0.213409 1.157234 0.419769 0.149 Uiso 0.579(16) 1 calc R U P A 2
H70B H -0.233018 1.195093 0.346136 0.149 Uiso 0.579(16) 1 calc R U P A 2
H70C H -0.245929 1.093755 0.333433 0.149 Uiso 0.579(16) 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
Ag1 S1 2.6573(5) . ?
Ag1 S2 2.6483(5) . ?
Ag1 P1 2.4818(5) . ?
Ag1 P2 2.4785(5) . ?
Ni1 S1 2.3995(6) . ?
Ni1 S2 2.4244(6) . ?
Ni1 N6 2.0252(17) . ?
Ni1 N2 2.0291(17) . ?
Ni1 N1 2.1095(18) . ?
Ni1 N5 2.1062(19) . ?
S1 C1 1.756(2) . ?
S2 C4 1.755(2) . ?
P1 C6 1.830(2) . ?
P1 C8 1.828(2) . ?
P1 C9 1.820(2) . ?
P2 C7 1.824(2) . ?
P2 C11 1.824(2) . ?
P2 C15 1.826(2) . ?
N6 N7 1.366(2) . ?
N6 C24 1.286(3) . ?
N2 N3 1.374(2) . ?
N2 C3 1.288(3) . ?
N7 C4 1.315(3) . ?
N4 H4 0.8600 . ?
N4 C1 1.350(2) . ?
N4 C10 1.414(3) . ?
N8 H8 0.8600 . ?
N8 C2 1.412(3) . ?
N8 C4 1.354(3) . ?
N3 C1 1.320(2) . ?
O2 C25 1.215(3) . ?
N1 C16 1.345(3) . ?
N1 C45 1.330(3) . ?
N5 C22 1.346(3) . ?
N5 C39 1.327(3) . ?
C2 C14 1.387(3) . ?
C2 C32 1.386(3) . ?
N9 C25 1.328(3) . ?
N9 C50 1.436(4) . ?
N9 C65 1.453(4) . ?
O1 C64 1.201(4) . ?
C3 H3 0.9300 . ?
C3 C16 1.453(3) . ?
C5 H5 0.9300 . ?
C5 C9 1.383(3) . ?
C5 C17 1.383(3) . ?
C6 C12 1.379(3) . ?
C6 C40 1.380(3) . ?
C7 C21 1.375(3) . ?
C7 C56 1.376(3) . ?
C8 C19 1.383(3) . ?
C8 C37 1.381(3) . ?
C9 C31 1.391(3) . ?
C10 C28 1.384(3) . ?
C10 C29 1.379(3) . ?
C11 C41 1.368(3) . ?
C11 C48 1.389(3) . ?
C12 H12 0.9300 . ?
C12 C26 1.389(3) . ?
C13 H13 0.9300 . ?
C13 C19 1.392(3) . ?
C13 C20 1.362(4) . ?
C14 H14 0.9300 . ?
C14 C43 1.377(3) . ?
C15 C35 1.384(3) . ?
C15 C42 1.388(3) . ?
C16 C47 1.391(3) . ?
C17 H17 0.9300 . ?
C17 C30 1.365(4) . ?
C18 H18 0.9300 . ?
C18 C26 1.357(4) . ?
C18 C34 1.374(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C38 1.373(4) . ?
C21 H21 0.9300 . ?
C21 C46 1.377(3) . ?
C22 C23 1.387(3) . ?
C22 C24 1.456(3) . ?
C23 H23 0.9300 . ?
C23 C60 1.378(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C42 1.381(4) . ?
C27 C44 1.371(4) . ?
C28 H28 0.9300 . ?
C28 C61 1.379(4) . ?
C29 H29 0.9300 . ?
C29 C59 1.383(4) . ?
C30 H30 0.9300 . ?
C30 C33 1.376(4) . ?
C31 H31 0.9300 . ?
C31 C33 1.377(3) . ?
C32 H32 0.9300 . ?
C32 C55 1.386(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C40 1.378(4) . ?
C35 H35 0.9300 . ?
C35 C51 1.387(3) . ?
C36 H36 0.9300 . ?
C36 C46 1.353(4) . ?
C36 C62 1.366(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.377(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C57 1.369(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C66 1.387(4) . ?
N11 C64 1.350(10) . ?
N11 C67 1.499(11) . ?
N11 C68 1.454(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C53 1.367(4) . ?
C44 H44 0.9300 . ?
C44 C51 1.371(4) . ?
C45 H45 0.9300 . ?
C45 C58 1.384(4) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C49 1.377(4) . ?
C48 H48 0.9300 . ?
C48 C54 1.376(4) . ?
C49 H49 0.9300 . ?
C49 C58 1.352(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C52 C54 1.365(4) . ?
C52 C66 1.351(4) . ?
C53 H53 0.9300 . ?
C53 C55 1.367(4) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C56 C62 1.366(4) . ?
C57 H57 0.9300 . ?
C57 C60 1.363(5) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C59 C63 1.367(5) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C61 C63 1.359(5) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 H64A 0.9300 . ?
C64 H64 0.9300 . ?
C64 N10 1.314(8) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 N10 1.422(8) . ?
N10 C70 1.487(8) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 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 Ag1 S1 84.300(16) . . ?
P1 Ag1 S1 116.980(17) . . ?
P1 Ag1 S2 104.615(17) . . ?
P2 Ag1 S1 105.011(17) . . ?
P2 Ag1 S2 118.142(17) . . ?
P2 Ag1 P1 122.041(18) . . ?
S1 Ni1 S2 95.13(2) . . ?
N6 Ni1 S1 104.26(5) . . ?
N6 Ni1 S2 80.29(5) . . ?
N6 Ni1 N2 172.28(7) . . ?
N6 Ni1 N1 96.34(7) . . ?
N6 Ni1 N5 78.78(7) . . ?
N2 Ni1 S1 80.53(5) . . ?
N2 Ni1 S2 105.54(5) . . ?
N2 Ni1 N1 78.70(7) . . ?
N2 Ni1 N5 95.29(7) . . ?
N1 Ni1 S1 159.22(6) . . ?
N1 Ni1 S2 90.96(5) . . ?
N5 Ni1 S1 90.22(5) . . ?
N5 Ni1 S2 159.07(6) . . ?
N5 Ni1 N1 91.12(7) . . ?
Ni1 S1 Ag1 90.393(17) . . ?
C1 S1 Ag1 105.90(6) . . ?
C1 S1 Ni1 94.98(7) . . ?
Ni1 S2 Ag1 90.066(17) . . ?
C4 S2 Ag1 106.17(6) . . ?
C4 S2 Ni1 94.51(7) . . ?
C6 P1 Ag1 117.29(7) . . ?
C8 P1 Ag1 114.03(7) . . ?
C8 P1 C6 103.48(9) . . ?
C9 P1 Ag1 112.94(7) . . ?
C9 P1 C6 103.07(9) . . ?
C9 P1 C8 104.58(9) . . ?
C7 P2 Ag1 113.07(7) . . ?
C7 P2 C15 102.32(10) . . ?
C11 P2 Ag1 113.11(7) . . ?
C11 P2 C7 104.27(9) . . ?
C11 P2 C15 105.99(10) . . ?
C15 P2 Ag1 116.77(7) . . ?
N7 N6 Ni1 126.21(13) . . ?
C24 N6 Ni1 116.24(16) . . ?
C24 N6 N7 117.41(18) . . ?
N3 N2 Ni1 126.03(12) . . ?
C3 N2 Ni1 116.22(15) . . ?
C3 N2 N3 117.40(18) . . ?
C4 N7 N6 112.86(17) . . ?
C1 N4 H4 115.2 . . ?
C1 N4 C10 129.61(17) . . ?
C10 N4 H4 115.2 . . ?
C2 N8 H8 115.6 . . ?
C4 N8 H8 115.6 . . ?
C4 N8 C2 128.80(18) . . ?
C1 N3 N2 112.09(16) . . ?
C16 N1 Ni1 112.18(14) . . ?
C45 N1 Ni1 128.80(19) . . ?
C45 N1 C16 119.0(2) . . ?
N4 C1 S1 114.33(14) . . ?
N3 C1 S1 126.13(15) . . ?
N3 C1 N4 119.53(17) . . ?
C22 N5 Ni1 112.22(15) . . ?
C39 N5 Ni1 129.58(18) . . ?
C39 N5 C22 118.1(2) . . ?
C14 C2 N8 123.84(19) . . ?
C32 C2 N8 116.6(2) . . ?
C32 C2 C14 119.4(2) . . ?
C25 N9 C50 120.5(2) . . ?
C25 N9 C65 121.3(3) . . ?
C50 N9 C65 118.0(2) . . ?
N2 C3 H3 121.4 . . ?
N2 C3 C16 117.2(2) . . ?
C16 C3 H3 121.4 . . ?
N7 C4 S2 126.12(16) . . ?
N7 C4 N8 118.73(18) . . ?
N8 C4 S2 115.15(15) . . ?
C9 C5 H5 119.9 . . ?
C9 C5 C17 120.3(2) . . ?
C17 C5 H5 119.9 . . ?
C12 C6 P1 123.51(17) . . ?
C12 C6 C40 118.1(2) . . ?
C40 C6 P1 118.38(16) . . ?
C21 C7 P2 125.40(17) . . ?
C21 C7 C56 117.8(2) . . ?
C56 C7 P2 116.81(17) . . ?
C19 C8 P1 124.95(16) . . ?
C37 C8 P1 116.88(17) . . ?
C37 C8 C19 118.2(2) . . ?
C5 C9 P1 119.01(17) . . ?
C5 C9 C31 118.4(2) . . ?
C31 C9 P1 122.56(16) . . ?
C28 C10 N4 116.49(19) . . ?
C29 C10 N4 123.27(19) . . ?
C29 C10 C28 120.1(2) . . ?
C41 C11 P2 118.11(17) . . ?
C41 C11 C48 117.8(2) . . ?
C48 C11 P2 124.06(18) . . ?
C6 C12 H12 119.7 . . ?
C6 C12 C26 120.6(2) . . ?
C26 C12 H12 119.7 . . ?
C19 C13 H13 119.6 . . ?
C20 C13 H13 119.6 . . ?
C20 C13 C19 120.8(2) . . ?
C2 C14 H14 120.2 . . ?
C43 C14 C2 119.6(2) . . ?
C43 C14 H14 120.2 . . ?
C35 C15 P2 118.84(16) . . ?
C35 C15 C42 118.2(2) . . ?
C42 C15 P2 122.91(18) . . ?
N1 C16 C3 115.60(19) . . ?
N1 C16 C47 121.4(2) . . ?
C47 C16 C3 123.0(2) . . ?
C5 C17 H17 119.7 . . ?
C30 C17 C5 120.7(2) . . ?
C30 C17 H17 119.7 . . ?
C26 C18 H18 120.4 . . ?
C26 C18 C34 119.2(2) . . ?
C34 C18 H18 120.4 . . ?
C8 C19 C13 120.2(2) . . ?
C8 C19 H19 119.9 . . ?
C13 C19 H19 119.9 . . ?
C13 C20 H20 120.4 . . ?
C13 C20 C38 119.3(2) . . ?
C38 C20 H20 120.4 . . ?
C7 C21 H21 119.8 . . ?
C7 C21 C46 120.4(2) . . ?
C46 C21 H21 119.8 . . ?
N5 C22 C23 121.5(2) . . ?
N5 C22 C24 115.4(2) . . ?
C23 C22 C24 123.1(2) . . ?
C22 C23 H23 120.6 . . ?
C60 C23 C22 118.7(3) . . ?
C60 C23 H23 120.6 . . ?
N6 C24 C22 117.2(2) . . ?
N6 C24 H24 121.4 . . ?
C22 C24 H24 121.4 . . ?
O2 C25 N9 126.1(3) . . ?
O2 C25 H25 116.9 . . ?
N9 C25 H25 116.9 . . ?
C12 C26 H26 119.7 . . ?
C18 C26 C12 120.7(2) . . ?
C18 C26 H26 119.7 . . ?
C42 C27 H27 120.0 . . ?
C44 C27 H27 120.0 . . ?
C44 C27 C42 120.0(2) . . ?
C10 C28 H28 120.3 . . ?
C61 C28 C10 119.5(3) . . ?
C61 C28 H28 120.3 . . ?
C10 C29 H29 120.6 . . ?
C10 C29 C59 118.8(2) . . ?
C59 C29 H29 120.6 . . ?
C17 C30 H30 120.1 . . ?
C17 C30 C33 119.8(2) . . ?
C33 C30 H30 120.1 . . ?
C9 C31 H31 119.6 . . ?
C33 C31 C9 120.8(2) . . ?
C33 C31 H31 119.6 . . ?
C2 C32 H32 120.2 . . ?
C2 C32 C55 119.7(3) . . ?
C55 C32 H32 120.2 . . ?
C30 C33 C31 120.0(3) . . ?
C30 C33 H33 120.0 . . ?
C31 C33 H33 120.0 . . ?
C18 C34 H34 119.7 . . ?
C18 C34 C40 120.6(3) . . ?
C40 C34 H34 119.7 . . ?
C15 C35 H35 119.7 . . ?
C15 C35 C51 120.7(2) . . ?
C51 C35 H35 119.7 . . ?
C46 C36 H36 120.5 . . ?
C46 C36 C62 119.0(2) . . ?
C62 C36 H36 120.5 . . ?
C8 C37 H37 119.4 . . ?
C38 C37 C8 121.1(2) . . ?
C38 C37 H37 119.4 . . ?
C20 C38 C37 120.4(3) . . ?
C20 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
N5 C39 H39 118.3 . . ?
N5 C39 C57 123.4(3) . . ?
C57 C39 H39 118.3 . . ?
C6 C40 H40 119.6 . . ?
C34 C40 C6 120.8(2) . . ?
C34 C40 H40 119.6 . . ?
C11 C41 H41 119.6 . . ?
C11 C41 C66 120.8(3) . . ?
C66 C41 H41 119.6 . . ?
C64 N11 C67 119.5(9) . . ?
C64 N11 C68 125.1(10) . . ?
C68 N11 C67 115.3(8) . . ?
C15 C42 H42 119.5 . . ?
C27 C42 C15 120.9(3) . . ?
C27 C42 H42 119.5 . . ?
C14 C43 H43 119.4 . . ?
C53 C43 C14 121.1(3) . . ?
C53 C43 H43 119.4 . . ?
C27 C44 H44 120.0 . . ?
C27 C44 C51 120.0(3) . . ?
C51 C44 H44 120.0 . . ?
N1 C45 H45 118.9 . . ?
N1 C45 C58 122.2(3) . . ?
C58 C45 H45 118.9 . . ?
C21 C46 H46 119.4 . . ?
C36 C46 C21 121.1(2) . . ?
C36 C46 H46 119.4 . . ?
C16 C47 H47 120.8 . . ?
C49 C47 C16 118.3(3) . . ?
C49 C47 H47 120.8 . . ?
C11 C48 H48 119.6 . . ?
C54 C48 C11 120.8(3) . . ?
C54 C48 H48 119.6 . . ?
C47 C49 H49 119.9 . . ?
C58 C49 C47 120.3(3) . . ?
C58 C49 H49 119.9 . . ?
N9 C50 H50A 109.5 . . ?
N9 C50 H50B 109.5 . . ?
N9 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C35 C51 H51 120.0 . . ?
C44 C51 C35 120.1(3) . . ?
C44 C51 H51 120.0 . . ?
C54 C52 H52 120.2 . . ?
C66 C52 H52 120.2 . . ?
C66 C52 C54 119.5(3) . . ?
C43 C53 H53 120.2 . . ?
C43 C53 C55 119.5(3) . . ?
C55 C53 H53 120.2 . . ?
C48 C54 H54 119.8 . . ?
C52 C54 C48 120.4(3) . . ?
C52 C54 H54 119.8 . . ?
C32 C55 H55 119.7 . . ?
C53 C55 C32 120.6(3) . . ?
C53 C55 H55 119.7 . . ?
C7 C56 H56 119.3 . . ?
C62 C56 C7 121.4(2) . . ?
C62 C56 H56 119.3 . . ?
C39 C57 H57 120.7 . . ?
C60 C57 C39 118.6(3) . . ?
C60 C57 H57 120.7 . . ?
C45 C58 H58 120.6 . . ?
C49 C58 C45 118.9(3) . . ?
C49 C58 H58 120.6 . . ?
C29 C59 H59 119.4 . . ?
C63 C59 C29 121.3(3) . . ?
C63 C59 H59 119.4 . . ?
C23 C60 H60 120.2 . . ?
C57 C60 C23 119.5(3) . . ?
C57 C60 H60 120.2 . . ?
C28 C61 H61 119.6 . . ?
C63 C61 C28 120.9(3) . . ?
C63 C61 H61 119.6 . . ?
C36 C62 H62 119.8 . . ?
C56 C62 C36 120.4(2) . . ?
C56 C62 H62 119.8 . . ?
C59 C63 H63 120.3 . . ?
C61 C63 C59 119.5(3) . . ?
C61 C63 H63 120.3 . . ?
O1 C64 N11 119.9(6) . . ?
O1 C64 H64A 114.0 . . ?
O1 C64 H64 120.1 . . ?
O1 C64 N10 132.0(5) . . ?
N11 C64 H64 120.1 . . ?
N10 C64 H64A 114.0 . . ?
N9 C65 H65A 109.5 . . ?
N9 C65 H65B 109.5 . . ?
N9 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C41 C66 H66 119.7 . . ?
C52 C66 C41 120.6(3) . . ?
C52 C66 H66 119.7 . . ?
N11 C67 H67A 109.5 . . ?
N11 C67 H67B 109.5 . . ?
N11 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N11 C68 H68A 109.5 . . ?
N11 C68 H68B 109.5 . . ?
N11 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N10 C69 H69A 109.5 . . ?
N10 C69 H69B 109.5 . . ?
N10 C69 H69C 109.5 . . ?
C64 N10 C69 120.0(7) . . ?
C64 N10 C70 120.8(6) . . ?
C69 N10 C70 118.9(6) . . ?
N10 C70 H70A 109.5 . . ?
N10 C70 H70B 109.5 . . ?
N10 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
Ag1 S1 C1 N4 -93.72(14) . . . . ?
Ag1 S1 C1 N3 87.48(18) . . . . ?
Ag1 S2 C4 N7 91.86(18) . . . . ?
Ag1 S2 C4 N8 -88.86(14) . . . . ?
Ag1 P1 C6 C12 138.74(17) . . . . ?
Ag1 P1 C6 C40 -42.3(2) . . . . ?
Ag1 P1 C8 C19 125.89(17) . . . . ?
Ag1 P1 C8 C37 -52.9(2) . . . . ?
Ag1 P1 C9 C5 -14.89(19) . . . . ?
Ag1 P1 C9 C31 166.14(17) . . . . ?
Ag1 P2 C7 C21 119.6(2) . . . . ?
Ag1 P2 C7 C56 -58.6(2) . . . . ?
Ag1 P2 C11 C41 -22.1(2) . . . . ?
Ag1 P2 C11 C48 157.9(2) . . . . ?
Ag1 P2 C15 C35 -26.0(2) . . . . ?
Ag1 P2 C15 C42 151.53(17) . . . . ?
Ni1 S1 C1 N4 174.45(14) . . . . ?
Ni1 S1 C1 N3 -4.36(18) . . . . ?
Ni1 S2 C4 N7 0.48(18) . . . . ?
Ni1 S2 C4 N8 179.76(13) . . . . ?
Ni1 N6 N7 C4 0.9(2) . . . . ?
Ni1 N6 C24 C22 -3.7(3) . . . . ?
Ni1 N2 N3 C1 2.9(2) . . . . ?
Ni1 N2 C3 C16 -2.9(3) . . . . ?
Ni1 N1 C16 C3 -0.6(3) . . . . ?
Ni1 N1 C16 C47 -179.1(2) . . . . ?
Ni1 N1 C45 C58 178.9(2) . . . . ?
Ni1 N5 C22 C23 -179.3(2) . . . . ?
Ni1 N5 C22 C24 1.8(3) . . . . ?
Ni1 N5 C39 C57 -179.1(2) . . . . ?
P1 C6 C12 C26 178.25(18) . . . . ?
P1 C6 C40 C34 -178.3(2) . . . . ?
P1 C8 C19 C13 -179.36(19) . . . . ?
P1 C8 C37 C38 -179.6(2) . . . . ?
P1 C9 C31 C33 177.75(19) . . . . ?
P2 C7 C21 C46 -177.9(2) . . . . ?
P2 C7 C56 C62 179.1(3) . . . . ?
P2 C11 C41 C66 -178.0(2) . . . . ?
P2 C11 C48 C54 178.5(2) . . . . ?
P2 C15 C35 C51 177.9(2) . . . . ?
P2 C15 C42 C27 -177.2(2) . . . . ?
N6 N7 C4 S2 -0.9(3) . . . . ?
N6 N7 C4 N8 179.86(16) . . . . ?
N2 N3 C1 S1 1.9(3) . . . . ?
N2 N3 C1 N4 -176.84(17) . . . . ?
N2 C3 C16 N1 2.3(3) . . . . ?
N2 C3 C16 C47 -179.2(2) . . . . ?
N7 N6 C24 C22 -179.80(18) . . . . ?
N4 C10 C28 C61 175.4(2) . . . . ?
N4 C10 C29 C59 -174.8(3) . . . . ?
N8 C2 C14 C43 -175.8(2) . . . . ?
N8 C2 C32 C55 176.5(2) . . . . ?
N3 N2 C3 C16 -176.59(19) . . . . ?
N1 C16 C47 C49 -0.3(4) . . . . ?
N1 C45 C58 C49 0.7(5) . . . . ?
C1 N4 C10 C28 157.5(2) . . . . ?
C1 N4 C10 C29 -27.5(3) . . . . ?
N5 C22 C23 C60 -2.2(4) . . . . ?
N5 C22 C24 N6 1.1(3) . . . . ?
N5 C39 C57 C60 0.0(5) . . . . ?
C2 N8 C4 S2 170.49(16) . . . . ?
C2 N8 C4 N7 -10.2(3) . . . . ?
C2 C14 C43 C53 -0.1(4) . . . . ?
C2 C32 C55 C53 -0.7(4) . . . . ?
O1 C64 N10 C69 -8.7(16) . . . . ?
O1 C64 N10 C70 177.4(6) . . . . ?
C3 N2 N3 C1 175.85(19) . . . . ?
C3 C16 C47 C49 -178.7(3) . . . . ?
C4 N8 C2 C14 -24.3(3) . . . . ?
C4 N8 C2 C32 160.2(2) . . . . ?
C5 C9 C31 C33 -1.2(4) . . . . ?
C5 C17 C30 C33 -0.4(4) . . . . ?
C6 P1 C8 C19 -105.57(19) . . . . ?
C6 P1 C8 C37 75.6(2) . . . . ?
C6 P1 C9 C5 -142.43(17) . . . . ?
C6 P1 C9 C31 38.6(2) . . . . ?
C6 C12 C26 C18 0.1(4) . . . . ?
C7 P2 C11 C41 101.2(2) . . . . ?
C7 P2 C11 C48 -78.8(2) . . . . ?
C7 P2 C15 C35 -149.99(18) . . . . ?
C7 P2 C15 C42 27.5(2) . . . . ?
C7 C21 C46 C36 -0.6(4) . . . . ?
C7 C56 C62 C36 -1.5(5) . . . . ?
C8 P1 C6 C12 12.2(2) . . . . ?
C8 P1 C6 C40 -168.8(2) . . . . ?
C8 P1 C9 C5 109.66(17) . . . . ?
C8 P1 C9 C31 -69.3(2) . . . . ?
C8 C37 C38 C20 -1.2(5) . . . . ?
C9 P1 C6 C12 -96.5(2) . . . . ?
C9 P1 C6 C40 82.5(2) . . . . ?
C9 P1 C8 C19 2.0(2) . . . . ?
C9 P1 C8 C37 -176.75(18) . . . . ?
C9 C5 C17 C30 -0.3(4) . . . . ?
C9 C31 C33 C30 0.5(4) . . . . ?
C10 N4 C1 S1 172.61(17) . . . . ?
C10 N4 C1 N3 -8.5(3) . . . . ?
C10 C28 C61 C63 0.2(5) . . . . ?
C10 C29 C59 C63 -0.7(5) . . . . ?
C11 P2 C7 C21 -3.6(2) . . . . ?
C11 P2 C7 C56 178.1(2) . . . . ?
C11 P2 C15 C35 101.03(19) . . . . ?
C11 P2 C15 C42 -81.5(2) . . . . ?
C11 C41 C66 C52 -1.5(5) . . . . ?
C11 C48 C54 C52 0.5(5) . . . . ?
C12 C6 C40 C34 0.7(4) . . . . ?
C13 C20 C38 C37 -0.1(5) . . . . ?
C14 C2 C32 C55 0.9(4) . . . . ?
C14 C43 C53 C55 0.3(5) . . . . ?
C15 P2 C7 C21 -113.9(2) . . . . ?
C15 P2 C7 C56 67.9(2) . . . . ?
C15 P2 C11 C41 -151.3(2) . . . . ?
C15 P2 C11 C48 28.7(2) . . . . ?
C15 C35 C51 C44 -0.8(4) . . . . ?
C16 N1 C45 C58 -1.0(4) . . . . ?
C16 C47 C49 C58 -0.1(5) . . . . ?
C17 C5 C9 P1 -177.90(18) . . . . ?
C17 C5 C9 C31 1.1(3) . . . . ?
C17 C30 C33 C31 0.3(4) . . . . ?
C18 C34 C40 C6 -0.1(5) . . . . ?
C19 C8 C37 C38 1.5(4) . . . . ?
C19 C13 C20 C38 1.0(4) . . . . ?
C20 C13 C19 C8 -0.7(4) . . . . ?
C21 C7 C56 C62 0.7(4) . . . . ?
C22 N5 C39 C57 -2.2(4) . . . . ?
C22 C23 C60 C57 0.0(5) . . . . ?
C23 C22 C24 N6 -177.7(2) . . . . ?
C24 N6 N7 C4 176.60(19) . . . . ?
C24 C22 C23 C60 176.6(3) . . . . ?
C26 C18 C34 C40 -0.5(5) . . . . ?
C27 C44 C51 C35 0.8(4) . . . . ?
C28 C10 C29 C59 0.0(4) . . . . ?
C28 C61 C63 C59 -0.8(6) . . . . ?
C29 C10 C28 C61 0.2(4) . . . . ?
C29 C59 C63 C61 1.1(6) . . . . ?
C32 C2 C14 C43 -0.4(4) . . . . ?
C34 C18 C26 C12 0.5(4) . . . . ?
C35 C15 C42 C27 0.3(4) . . . . ?
C37 C8 C19 C13 -0.6(3) . . . . ?
C39 N5 C22 C23 3.3(4) . . . . ?
C39 N5 C22 C24 -175.6(2) . . . . ?
C39 C57 C60 C23 1.1(5) . . . . ?
C40 C6 C12 C26 -0.8(4) . . . . ?
C41 C11 C48 C54 -1.5(4) . . . . ?
C42 C15 C35 C51 0.2(4) . . . . ?
C42 C27 C44 C51 -0.2(4) . . . . ?
C43 C53 C55 C32 0.2(5) . . . . ?
C44 C27 C42 C15 -0.4(4) . . . . ?
C45 N1 C16 C3 179.3(2) . . . . ?
C45 N1 C16 C47 0.8(4) . . . . ?
C46 C36 C62 C56 1.1(5) . . . . ?
C47 C49 C58 C45 -0.1(5) . . . . ?
C48 C11 C41 C66 2.0(4) . . . . ?
C50 N9 C25 O2 0.2(5) . . . . ?
C54 C52 C66 C41 0.3(5) . . . . ?
C56 C7 C21 C46 0.3(4) . . . . ?
C62 C36 C46 C21 -0.1(5) . . . . ?
C65 N9 C25 O2 174.1(3) . . . . ?
C66 C52 C54 C48 0.1(5) . . . . ?
C67 N11 C64 O1 8.4(17) . . . . ?
C68 N11 C64 O1 -169.3(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 152 electrons were 
found in a volume of 564Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C3H7NO], 1[NO3-] per Formula Unit 
which account for 142 electrons 
per unit cell.
;
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 -0.111 0.000 0.000 543.5 151.7 '2 C3H7NO,2 NO3-'
2 -0.030 0.136 0.409 10.5 0.0 ?
3 0.030 0.864 0.591 10.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_acr-31-a
_database_code_depnum_ccdc_archive 'CCDC 2422625'
loop_
_audit_author_name
_audit_author_address
'Akash Shrivastav'
;Banaras Hindu University
India
;
_audit_update_record             
;
2025-12-11 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-06
_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         
'C62 H52 Ag N8 P2 S2 Zn, 2(C3 H7 N O), 1[C3H7NO], 1[NO3-]'
_chemical_formula_sum            'C71 H73 Ag N12 O6 P2 S2 Zn'
_chemical_formula_weight         1489.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H N Ag S P O'
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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn -1.5491 0.6778 '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                   13.5061(2)
_cell_length_b                   16.2043(3)
_cell_length_c                   18.0194(3)
_cell_angle_alpha                102.5640(10)
_cell_angle_beta                 102.7590(10)
_cell_angle_gamma                102.6730(10)
_cell_volume                     3603.00(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46363
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9990
_cell_measurement_theta_min      2.6060
_cell_oxdiff_angle_alpha         102.5640(13)
_cell_oxdiff_angle_beta          102.7598(14)
_cell_oxdiff_angle_gamma         102.6718(14)
_cell_oxdiff_length_a            13.5066(2)
_cell_oxdiff_length_b            16.2046(3)
_cell_oxdiff_length_c            18.0201(3)
_cell_oxdiff_measurement_reflns_used 46380
_cell_oxdiff_volume              3603.36(10)
_shelx_estimated_absorpt_T_max   0.644
_shelx_estimated_absorpt_T_min   0.548
_exptl_absorpt_coefficient_mu    4.026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            69690
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.193
_diffrn_reflns_theta_min         2.911
_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 0.998
_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    -35.00  24.00   0.50    0.20    --   40.83 -11.00-180.00  118
  2  ω    -25.00  48.00   0.50    0.20    --   40.83 -43.00-120.00  146
  3  ω    -27.00  64.00   0.50    0.20    --   40.83 -65.00  90.00  182
  4  ω    -31.00  28.00   0.50    0.20    --   40.83 -21.00 150.00  118
  5  ω    -25.00  48.00   0.50    0.20    --   40.83 -43.00 -30.00  146
  6  ω     81.00 166.00   0.50    0.44    --   96.04  25.00-150.00  170
  7  ω     74.00 141.00   0.50    0.44    --   96.04  59.00-120.00  134
  8  ω     72.00 164.00   0.50    0.44    --   96.04  68.00  60.00  184
  9  ω     74.00 163.00   0.50    0.44    --   96.04  59.00  90.00  178
 10  ω     72.00 164.00   0.50    0.44    --   96.04  68.00 120.00  184
 11  ω     82.00 164.00   0.50    0.44    --   96.04  33.00  60.00  164
 12  ω     82.00 164.00   0.50    0.44    --   96.04  33.00   0.00  164
 13  ω     81.00 166.00   0.50    0.44    --   96.04  25.00-180.00  170
 14  ω     81.00 164.00   0.50    0.44    --   96.04 145.00 -30.00  166
 15  ω     81.00 164.00   0.50    0.44    --   96.04 145.00 -90.00  166
 16  ω     81.00 164.00   0.50    0.44    --   96.04 145.00-120.00  166
 17  ω     99.00 160.00   0.50    0.44    --   96.04 117.00-120.00  122
 18  ω     99.00 160.00   0.50    0.44    --   96.04 117.00 -90.00  122
 19  ω     99.00 160.00   0.50    0.44    --   96.04 117.00  90.00  122
 20  ω    105.00 166.00   0.50    0.44    --   96.04 104.00  20.00  122
 21  ω    105.00 170.00   0.50    0.44    --   96.04  96.00   0.00  130
 22  ω     14.00  43.00   0.50    0.20    --   40.83  78.00 -18.09   58
 23  ω     16.00 109.00   0.50    0.20    --   40.83  70.00  50.17  186
 24  ω     14.00 110.00   0.50    0.20    --   40.83  77.00 120.00  192
 25  ω     14.00 109.00   0.50    0.20    --   40.83  76.00 107.64  190
 26  ω     21.00 108.00   0.50    0.20    --   40.83  54.00  30.00  174
 27  ω     21.00 108.00   0.50    0.20    --   40.83  54.00 -90.00  174
 28  ω     24.00 108.00   0.50    0.20    --   40.83  43.00-150.00  168
 29  ω     12.00  43.00   0.50    0.20    --   40.83  83.00 -60.55   62
 30  ω     10.00  43.00   0.50    0.20    --   40.83  88.00 -64.73   66
 31  ω     10.00  43.00   0.50    0.20    --   40.83  90.00-141.50   66
 32  ω     11.00  43.00   0.50    0.20    --   40.83  85.00 -14.23   64
 33  ω     11.00  43.00   0.50    0.20    --   40.83  87.00  70.43   64
 34  ω     10.00  43.00   0.50    0.20    --   40.83  90.00 157.89   66
 35  ω      9.00  42.00   0.50    0.20    --   40.83  92.00 176.56   66
 36  ω     11.00  43.00   0.50    0.20    --   40.83  87.00 159.26   64
 37  ω     12.00  43.00   0.50    0.20    --   40.83  84.00  52.46   62
 38  ω     11.00  43.00   0.50    0.20    --   40.83  85.00 -80.24   64
 39  ω     12.00  43.00   0.50    0.20    --   40.83  84.00-138.07   62
 40  ω    -64.00  27.00   0.50    0.20    --  -40.83  65.00-180.00  182
 41  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00-150.00  118
 42  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00 -60.00  118
 43  ω    -64.00  27.00   0.50    0.20    --  -40.83  65.00 -60.00  182
 44  ω    -48.00  26.00   0.50    0.20    --  -40.83  43.00  60.00  148
 45  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00  90.00  118
 46  ω    -78.00   4.00   0.50    0.20    --  -40.83 104.00  20.00  164
 47  ω    -82.00 -12.00   0.50    0.44    --  -82.50 104.00  20.00  140
 48  ω    -47.00 -15.00   0.50    0.44    --  -82.50  42.00  60.00   64
 49  ω    -47.00 -15.00   0.50    0.44    --  -82.50  42.00 -60.00   64
 50  ω   -107.00 -24.00   0.50    0.20    --  -40.83 -43.00-120.00  166
 51  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00 -30.00  190
 52  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00  30.00  182
 53  ω   -107.00 -24.00   0.50    0.20    --  -40.83 -43.00 150.00  166
 54  ω   -149.00 -63.00   0.50    0.44    --  -82.50 -50.00 -30.00  172
 55  ω   -156.00 -83.00   0.50    0.44    --  -82.50 -96.00  60.00  146
 56  ω   -153.00 -83.00   0.50    0.44    --  -82.50-104.00 -80.00  140
 57  ω   -150.00 -58.00   0.50    0.44    --  -82.50 -68.00 -60.00  184
 58  ω     18.00  78.00   0.50    0.20    --   40.83-104.00 -80.00  120
 59  ω     41.00 100.00   0.50    0.20    --   40.83-138.00-150.00  118
 60  ω     41.00 100.00   0.50    0.20    --   40.83-138.00-180.00  118
 61  ω     28.00  83.00   0.50    0.44    --   96.04 -68.00 -90.00  110
 62  ω     28.00  68.00   0.50    0.44    --   96.04 -59.00 -90.00   80
 63  ω     29.00  57.00   0.50    0.44    --   96.04 -50.00-180.00   56
 64  ω     28.00  68.00   0.50    0.44    --   96.04 -59.00 -30.00   80
 65  ω     29.00  57.00   0.50    0.44    --   96.04 -50.00   0.00   56
 66  ω     28.00  68.00   0.50    0.44    --   96.04 -59.00   0.00   80
 67  ω     29.00  57.00   0.50    0.44    --   96.04 -50.00  60.00   56
 68  ω     28.00  83.00   0.50    0.44    --   96.04 -68.00  60.00  110
 69  ω     44.00 127.00   0.50    0.44    --   96.04-145.00 -60.00  166
 70  ω     44.00 127.00   0.50    0.44    --   96.04-145.00-120.00  166
 71  ω     32.00 110.00   0.50    0.44    --   96.04-117.00 -30.00  156
 72  ω     26.00 107.00   0.50    0.44    --   96.04-104.00 -80.00  162
 73  ω     32.00 110.00   0.50    0.44    --   96.04-117.00 -60.00  156
 74  ω     23.00 106.00   0.50    0.44    --   96.04 -96.00-150.00  166
 75  ω     32.00 110.00   0.50    0.44    --   96.04-117.00  30.00  156
 76  ω     32.00 110.00   0.50    0.44    --   96.04-117.00 120.00  156
 77  ω     44.00 127.00   0.50    0.44    --   96.04-145.00 120.00  166
 78  ω     23.00 106.00   0.50    0.44    --   96.04 -96.00  30.00  166
 79  ω     26.00 127.00   0.50    0.44    --   96.04 -87.00 -30.00  202
 80  ω     26.00 127.00   0.50    0.44    --   96.04 -87.00 -90.00  202
;
_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      0.0930183000
_diffrn_orient_matrix_UB_12      0.0325028000
_diffrn_orient_matrix_UB_13      0.0761762000
_diffrn_orient_matrix_UB_21      0.0656425000
_diffrn_orient_matrix_UB_22      -0.0482017000
_diffrn_orient_matrix_UB_23      -0.0441268000
_diffrn_orient_matrix_UB_31      0.0434549000
_diffrn_orient_matrix_UB_32      0.0831896000
_diffrn_orient_matrix_UB_33      -0.0241958000
_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                11798
_reflns_number_total             13090
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.90a 64-bit (release 14-04-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_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         0.274
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         13090
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+0.3773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0823
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N11-C53 \\sim N10-C53
 with sigma of 0.02
 N11-C67 \\sim N10-C70
 with sigma of 0.02
 N11-C68 \\sim N10-C69
 with sigma of 0.02
 C53-C67 \\sim C53-C70
 with sigma of 0.04
 C53-C68 \\sim C53-C69
 with sigma of 0.04
 C67-C68 \\sim C70-C69
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C69) = Uanis(N10) = Uanis(C70)
Uanis(C68) = Uanis(N11) = Uanis(C67)
4. Rigid body (RIGU) restrains
 N11, C67, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, C70, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H53a)=Sof(N10)=Sof(C69)=Sof(H69a)=Sof(H69b)=Sof(H69c)=Sof(C70)=Sof(H70a)=
 Sof(H70b)=Sof(H70c)=1-FVAR(1)
 Sof(N11)=Sof(H53)=Sof(C67)=Sof(H67a)=Sof(H67b)=Sof(H67c)=Sof(C68)=Sof(H68a)=
 Sof(H68b)=Sof(H68c)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C51(H51), C52(H52), C53(H53), C53(H53a), C54(H54), C55(H55),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63),
  C64(H64), C66(H66)
6.b Idealised Me refined as rotating group:
 C50(H50a,H50b,H50c), C65(H65a,H65b,H65c), C67(H67a,H67b,H67c), C68(H68a,H68b,
 H68c), C69(H69a,H69b,H69c), C70(H70a,H70b,H70c)
;
_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
Ag1 Ag 0.72722(2) 0.34661(2) 0.68393(2) 0.05591(6) Uani 1 1 d . . . . .
Zn1 Zn 0.79266(2) 0.18939(2) 0.77832(2) 0.05569(8) Uani 1 1 d . . . . .
S2 S 0.82719(4) 0.34910(3) 0.82989(3) 0.05139(11) Uani 1 1 d . . . . .
S1 S 0.68817(4) 0.17195(3) 0.64173(3) 0.05264(11) Uani 1 1 d . . . . .
P2 P 0.84440(4) 0.39920(3) 0.60580(3) 0.05072(11) Uani 1 1 d . . . . .
P1 P 0.57452(4) 0.40286(3) 0.69927(3) 0.05147(12) Uani 1 1 d . . . . .
N6 N 0.95907(13) 0.23447(10) 0.79319(10) 0.0539(4) Uani 1 1 d . . . . .
N4 N 0.48169(13) 0.10506(10) 0.59087(10) 0.0549(4) Uani 1 1 d . . . . .
H4 H 0.496594 0.108970 0.547540 0.066 Uiso 1 1 calc R U . . .
N2 N 0.63809(13) 0.12823(10) 0.78062(10) 0.0559(4) Uani 1 1 d . . . . .
N3 N 0.54862(13) 0.10522(11) 0.71890(10) 0.0582(4) Uani 1 1 d . . . . .
N8 N 1.01459(12) 0.46206(10) 0.87525(9) 0.0525(4) Uani 1 1 d . . . . .
H8 H 0.976927 0.493797 0.892919 0.063 Uiso 1 1 calc R U . . .
N7 N 1.01943(12) 0.32035(10) 0.82365(10) 0.0555(4) Uani 1 1 d . . . . .
O1 O 0.90219(16) 0.58808(13) 0.93160(12) 0.0946(6) Uani 1 1 d . . . . .
O2 O 0.4964(2) 0.11870(14) 0.43584(13) 0.1057(6) Uani 1 1 d . . . . .
N5 N 0.84018(15) 0.06799(11) 0.74118(11) 0.0672(5) Uani 1 1 d . . . . .
N1 N 0.81329(16) 0.17368(12) 0.89998(11) 0.0669(5) Uani 1 1 d . . . . .
C1 C 0.90837(15) 0.51782(13) 0.64124(12) 0.0539(4) Uani 1 1 d . . . . .
C2 C 0.56579(15) 0.12466(11) 0.65506(12) 0.0505(4) Uani 1 1 d . . . . .
C3 C 0.47619(14) 0.38152(12) 0.60480(12) 0.0525(4) Uani 1 1 d . . . . .
C4 C 0.95481(15) 0.35208(13) 0.60131(12) 0.0527(4) Uani 1 1 d . . . . .
C5 C 0.96354(14) 0.37547(12) 0.84218(11) 0.0490(4) Uani 1 1 d . . . . .
C6 C 0.49522(15) 0.35520(13) 0.75731(13) 0.0557(5) Uani 1 1 d . . . . .
C7 C 0.37277(15) 0.07905(12) 0.58523(13) 0.0560(5) Uani 1 1 d . . . . .
N9 N 0.75707(17) 0.60528(14) 0.96965(12) 0.0770(5) Uani 1 1 d . . . . .
C8 C 0.61001(16) 0.52210(13) 0.74181(12) 0.0571(5) Uani 1 1 d . . . . .
C9 C 1.05453(16) 0.40072(15) 0.60572(14) 0.0647(5) Uani 1 1 d . . . . .
H9 H 1.068726 0.461225 0.613203 0.078 Uiso 1 1 calc R U . . .
C10 C 1.12033(15) 0.50818(13) 0.88511(12) 0.0548(4) Uani 1 1 d . . . . .
C11 C 0.77509(15) 0.37958(12) 0.50212(12) 0.0526(4) Uani 1 1 d . . . . .
C12 C 0.6643(2) 0.35380(16) 0.34588(15) 0.0773(7) Uani 1 1 d . . . . .
H12 H 0.627332 0.345688 0.293562 0.093 Uiso 1 1 calc R U . . .
C13 C 1.00678(18) 0.17534(14) 0.77854(14) 0.0650(5) Uani 1 1 d . . . . .
H13 H 1.079609 0.190613 0.786454 0.078 Uiso 1 1 calc R U . . .
C14 C 0.90347(17) 0.57562(14) 0.59526(14) 0.0622(5) Uani 1 1 d . . . . .
H14 H 0.866170 0.554663 0.541815 0.075 Uiso 1 1 calc R U . . .
C15 C 0.66561(17) 0.35719(14) 0.47923(14) 0.0633(5) Uani 1 1 d . . . . .
H15 H 0.628732 0.350533 0.516448 0.076 Uiso 1 1 calc R U . . .
C16 C 0.94395(19) 0.08362(14) 0.74917(13) 0.0656(5) Uani 1 1 d . . . . .
C17 C 1.13389(17) 0.36021(18) 0.59909(16) 0.0762(7) Uani 1 1 d . . . . .
H17 H 1.200767 0.393930 0.602243 0.091 Uiso 1 1 calc R U . . .
C18 C 0.9634(2) 0.55149(16) 0.72041(14) 0.0770(6) Uani 1 1 d . . . . .
H18 H 0.966020 0.513869 0.752653 0.092 Uiso 1 1 calc R U . . .
C19 C 0.7190(3) 0.11810(19) 0.98368(16) 0.0954(9) Uani 1 1 d . . . . .
H19 H 0.655773 0.089130 0.990799 0.114 Uiso 1 1 calc R U . . .
C20 C 0.33229(18) 0.10015(16) 0.64869(16) 0.0736(6) Uani 1 1 d . . . . .
H20 H 0.377605 0.130554 0.698892 0.088 Uiso 1 1 calc R U . . .
C21 C 0.61064(19) 0.34462(16) 0.40088(16) 0.0760(7) Uani 1 1 d . . . . .
H21 H 0.537146 0.329934 0.385885 0.091 Uiso 1 1 calc R U . . .
C22 C 0.30419(18) 0.03519(15) 0.51026(15) 0.0710(6) Uani 1 1 d . . . . .
H22 H 0.330640 0.021769 0.467030 0.085 Uiso 1 1 calc R U . . .
C23 C 0.7726(2) 0.37495(17) 0.36755(15) 0.0784(7) Uani 1 1 d . . . . .
H23 H 0.808889 0.380812 0.329863 0.094 Uiso 1 1 calc R U . . .
C24 C 0.44374(19) 0.44448(15) 0.57416(15) 0.0743(6) Uani 1 1 d . . . . .
H24 H 0.470511 0.503448 0.603215 0.089 Uiso 1 1 calc R U . . .
C25 C 0.3778(2) 0.27634(17) 0.84441(17) 0.0802(7) Uani 1 1 d . . . . .
H25 H 0.338406 0.249962 0.873651 0.096 Uiso 1 1 calc R U . . .
C26 C 0.38825(17) 0.34862(16) 0.74407(16) 0.0717(6) Uani 1 1 d . . . . .
H26 H 0.355099 0.371071 0.705301 0.086 Uiso 1 1 calc R U . . .
C27 C 0.6281(2) 0.10883(14) 0.84454(13) 0.0678(6) Uani 1 1 d . . . . .
H27 H 0.562476 0.080013 0.848115 0.081 Uiso 1 1 calc R U . . .
C28 C 1.17856(19) 0.48281(16) 0.83543(16) 0.0770(7) Uani 1 1 d . . . . .
H28 H 1.151235 0.430200 0.795110 0.092 Uiso 1 1 calc R U . . .
C29 C 0.82760(18) 0.38747(16) 0.44473(14) 0.0694(6) Uani 1 1 d . . . . .
H29 H 0.901041 0.401437 0.458836 0.083 Uiso 1 1 calc R U . . .
N11 N 0.5914(8) 0.1256(9) 0.3520(6) 0.098(2) Uani 0.463(15) 1 d D . P A 1
C30 C 0.3298(2) 0.33588(17) 0.45724(16) 0.0783(7) Uani 1 1 d . . . . .
H30 H 0.280409 0.320626 0.407952 0.094 Uiso 1 1 calc R U . . .
C31 C 0.54218(18) 0.32082(16) 0.81549(14) 0.0688(6) Uani 1 1 d . . . . .
H31 H 0.613711 0.324207 0.825138 0.083 Uiso 1 1 calc R U . . .
C32 C 0.8137(2) 0.55878(19) 0.93767(16) 0.0815(7) Uani 1 1 d . . . . .
H32 H 0.783628 0.498186 0.917951 0.098 Uiso 1 1 calc R U . . .
C33 C 0.7226(2) 0.13323(14) 0.91130(13) 0.0699(6) Uani 1 1 d . . . . .
C34 C 1.16223(18) 0.58717(15) 0.94495(15) 0.0734(6) Uani 1 1 d . . . . .
H34 H 1.122799 0.605181 0.978373 0.088 Uiso 1 1 calc R U . . .
C35 C 1.1151(2) 0.27193(19) 0.58805(17) 0.0814(7) Uani 1 1 d . . . . .
H35 H 1.168298 0.244920 0.583029 0.098 Uiso 1 1 calc R U . . .
C36 C 0.4845(2) 0.28173(18) 0.85919(16) 0.0802(7) Uani 1 1 d . . . . .
H36 H 0.516809 0.259203 0.898219 0.096 Uiso 1 1 calc R U . . .
C37 C 0.9543(2) 0.66536(15) 0.62879(17) 0.0774(7) Uani 1 1 d . . . . .
H37 H 0.950305 0.703996 0.597620 0.093 Uiso 1 1 calc R U . . .
C38 C 0.9886(3) 0.01469(17) 0.73165(18) 0.0899(8) Uani 1 1 d . . . . .
H38 H 1.061010 0.025692 0.738094 0.108 Uiso 1 1 calc R U . . .
C39 C 0.9008(2) 0.20265(18) 0.96066(15) 0.0833(7) Uani 1 1 d . . . . .
H39 H 0.963303 0.232437 0.953062 0.100 Uiso 1 1 calc R U . . .
C40 C 1.0147(2) 0.64058(18) 0.75268(17) 0.0924(8) Uani 1 1 d . . . . .
H40 H 1.052697 0.662021 0.805970 0.111 Uiso 1 1 calc R U . . .
C41 C 0.3303(2) 0.30922(17) 0.78762(18) 0.0820(7) Uani 1 1 d . . . . .
H41 H 0.258609 0.305229 0.778004 0.098 Uiso 1 1 calc R U . . .
C42 C 0.54909(19) 0.56509(16) 0.77892(17) 0.0792(7) Uani 1 1 d . . . . .
H42 H 0.486686 0.532515 0.784534 0.095 Uiso 1 1 calc R U . . .
C43 C 1.0098(2) 0.69671(17) 0.70679(18) 0.0847(7) Uani 1 1 d . . . . .
H43 H 1.044332 0.756467 0.728631 0.102 Uiso 1 1 calc R U . . .
C44 C 0.3717(2) 0.42117(17) 0.50061(17) 0.0876(8) Uani 1 1 d . . . . .
H44 H 0.351499 0.464934 0.480316 0.105 Uiso 1 1 calc R U . . .
C45 C 0.93714(19) 0.26263(16) 0.59086(19) 0.0841(8) Uani 1 1 d . . . . .
H45 H 0.870731 0.228397 0.588128 0.101 Uiso 1 1 calc R U . . .
C46 C 0.8112(3) 0.1469(2) 1.04468(17) 0.1097(11) Uani 1 1 d . . . . .
H46 H 0.810837 0.136646 1.093439 0.132 Uiso 1 1 calc R U . . .
C47 C 0.7028(2) 0.57169(16) 0.73650(17) 0.0823(7) Uani 1 1 d . . . . .
H47 H 0.746263 0.543850 0.713289 0.099 Uiso 1 1 calc R U . . .
C48 C 0.9225(3) -0.07087(19) 0.7043(2) 0.1098(11) Uani 1 1 d . . . . .
H48 H 0.950225 -0.118105 0.691661 0.132 Uiso 1 1 calc R U . . .
C49 C 0.7790(2) -0.01432(16) 0.71419(17) 0.0888(8) Uani 1 1 d . . . . .
H49 H 0.706594 -0.024376 0.707176 0.107 Uiso 1 1 calc R U . . .
C50 C 0.7979(2) 0.69888(19) 1.00218(19) 0.0998(9) Uani 1 1 d . . . . .
H50A H 0.832916 0.712584 1.057683 0.150 Uiso 1 1 calc R U . . .
H50B H 0.740765 0.725362 0.995124 0.150 Uiso 1 1 calc R U . . .
H50C H 0.847388 0.721416 0.975534 0.150 Uiso 1 1 calc R U . . .
C51 C 0.4348(2) 0.29534(15) 0.56016(16) 0.0853(8) Uani 1 1 d . . . . .
H51 H 0.456666 0.251488 0.579321 0.102 Uiso 1 1 calc R U . . .
C52 C 1.0168(2) 0.22353(18) 0.5844(2) 0.1012(10) Uani 1 1 d . . . . .
H52 H 1.003500 0.163158 0.577540 0.121 Uiso 1 1 calc R U . . .
C53 C 0.5821(3) 0.12456(18) 0.42350(19) 0.0964(9) Uani 1 1 d D . . . .
H53 H 0.640673 0.128270 0.463851 0.116 Uiso 0.463(15) 1 calc R U P A 1
H53A H 0.635382 0.127551 0.467476 0.116 Uiso 0.537(15) 1 calc R U P A 2
C54 C 0.8177(3) -0.08523(18) 0.6962(2) 0.1052(10) Uani 1 1 d . . . . .
H54 H 0.772659 -0.142251 0.678611 0.126 Uiso 1 1 calc R U . . .
C55 C 0.1960(2) 0.01156(19) 0.50032(19) 0.0914(8) Uani 1 1 d . . . . .
H55 H 0.149860 -0.018209 0.450265 0.110 Uiso 1 1 calc R U . . .
C56 C 0.5793(2) 0.65574(18) 0.80788(18) 0.0921(8) Uani 1 1 d . . . . .
H56 H 0.536885 0.683737 0.832219 0.110 Uiso 1 1 calc R U . . .
C57 C 0.9027(3) 0.1904(2) 1.03383(17) 0.1032(10) Uani 1 1 d . . . . .
H57 H 0.965031 0.211304 1.075039 0.124 Uiso 1 1 calc R U . . .
C58 C 0.2243(2) 0.0759(2) 0.63713(19) 0.0919(8) Uani 1 1 d . . . . .
H58 H 0.197289 0.089726 0.679962 0.110 Uiso 1 1 calc R U . . .
C59 C 0.6710(3) 0.70423(17) 0.80090(17) 0.0908(8) Uani 1 1 d . . . . .
H59 H 0.691247 0.765299 0.820327 0.109 Uiso 1 1 calc R U . . .
C60 C 0.1565(2) 0.0317(2) 0.5637(2) 0.0954(9) Uani 1 1 d . . . . .
H60 H 0.083936 0.015446 0.556698 0.114 Uiso 1 1 calc R U . . .
C61 C 1.2628(2) 0.63877(18) 0.9545(2) 0.1043(10) Uani 1 1 d . . . . .
H61 H 1.291147 0.691231 0.994913 0.125 Uiso 1 1 calc R U . . .
C62 C 1.2789(2) 0.5368(2) 0.8462(2) 0.1083(11) Uani 1 1 d . . . . .
H62 H 1.318408 0.520151 0.812308 0.130 Uiso 1 1 calc R U . . .
C63 C 0.3617(2) 0.27288(17) 0.48764(18) 0.0988(10) Uani 1 1 d . . . . .
H63 H 0.333481 0.213916 0.458813 0.119 Uiso 1 1 calc R U . . .
C64 C 0.7332(3) 0.66264(18) 0.7651(2) 0.1013(10) Uani 1 1 d . . . . .
H64 H 0.795834 0.695468 0.760016 0.122 Uiso 1 1 calc R U . . .
C65 C 0.6569(3) 0.5624(2) 0.9800(2) 0.1093(10) Uani 1 1 d . . . . .
H65A H 0.636246 0.500871 0.952092 0.164 Uiso 1 1 calc R U . . .
H65B H 0.603879 0.588837 0.959343 0.164 Uiso 1 1 calc R U . . .
H65C H 0.664263 0.568985 1.035346 0.164 Uiso 1 1 calc R U . . .
C66 C 1.3206(2) 0.6139(2) 0.9056(3) 0.1191(13) Uani 1 1 d . . . . .
H66 H 1.388224 0.649010 0.912398 0.143 Uiso 1 1 calc R U . . .
C67 C 0.5015(8) 0.1313(5) 0.2897(5) 0.098(2) Uani 0.463(15) 1 d D . P A 1
H67A H 0.465665 0.073756 0.253908 0.147 Uiso 0.463(15) 1 calc R U P A 1
H67B H 0.528156 0.170132 0.260804 0.147 Uiso 0.463(15) 1 calc R U P A 1
H67C H 0.452832 0.153676 0.314218 0.147 Uiso 0.463(15) 1 calc R U P A 1
C68 C 0.6816(10) 0.1175(5) 0.3253(7) 0.098(2) Uani 0.463(15) 1 d D . P A 1
H68A H 0.716280 0.172751 0.318775 0.147 Uiso 0.463(15) 1 calc R U P A 1
H68B H 0.659472 0.072869 0.275556 0.147 Uiso 0.463(15) 1 calc R U P A 1
H68C H 0.729611 0.101425 0.363701 0.147 Uiso 0.463(15) 1 calc R U P A 1
N10 N 0.6142(8) 0.1275(8) 0.3605(5) 0.1002(19) Uani 0.537(15) 1 d D . P A 2
C69 C 0.7266(8) 0.1406(5) 0.3633(6) 0.1002(19) Uani 0.537(15) 1 d D . P A 2
H69A H 0.752246 0.193878 0.349873 0.150 Uiso 0.537(15) 1 calc R U P A 2
H69B H 0.733936 0.091565 0.326129 0.150 Uiso 0.537(15) 1 calc R U P A 2
H69C H 0.766797 0.144760 0.415744 0.150 Uiso 0.537(15) 1 calc R U P A 2
C70 C 0.5385(8) 0.1110(5) 0.2867(4) 0.1002(19) Uani 0.537(15) 1 d D . P A 2
H70A H 0.566437 0.148312 0.257058 0.150 Uiso 0.537(15) 1 calc R U P A 2
H70B H 0.474960 0.123108 0.295626 0.150 Uiso 0.537(15) 1 calc R U P A 2
H70C H 0.522760 0.050425 0.257300 0.150 Uiso 0.537(15) 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
Ag1 S2 2.6653(5) . ?
Ag1 S1 2.6643(5) . ?
Ag1 P2 2.4754(5) . ?
Ag1 P1 2.4753(5) . ?
Zn1 S2 2.4517(5) . ?
Zn1 S1 2.4734(6) . ?
Zn1 N6 2.1413(17) . ?
Zn1 N2 2.1190(17) . ?
Zn1 N5 2.2138(18) . ?
Zn1 N1 2.2254(18) . ?
S2 C5 1.7482(19) . ?
S1 C2 1.7541(19) . ?
P2 C1 1.828(2) . ?
P2 C4 1.8274(19) . ?
P2 C11 1.818(2) . ?
P1 C3 1.823(2) . ?
P1 C6 1.822(2) . ?
P1 C8 1.827(2) . ?
N6 N7 1.369(2) . ?
N6 C13 1.280(2) . ?
N4 H4 0.8600 . ?
N4 C2 1.353(2) . ?
N4 C7 1.413(2) . ?
N2 N3 1.365(2) . ?
N2 C27 1.285(3) . ?
N3 C2 1.311(3) . ?
N8 H8 0.8600 . ?
N8 C5 1.353(2) . ?
N8 C10 1.411(2) . ?
N7 C5 1.325(2) . ?
O1 C32 1.223(3) . ?
O2 C53 1.213(4) . ?
N5 C16 1.337(3) . ?
N5 C49 1.325(3) . ?
N1 C33 1.337(3) . ?
N1 C39 1.333(3) . ?
C1 C14 1.381(3) . ?
C1 C18 1.378(3) . ?
C3 C24 1.368(3) . ?
C3 C51 1.371(3) . ?
C4 C9 1.379(3) . ?
C4 C45 1.380(3) . ?
C6 C26 1.387(3) . ?
C6 C31 1.388(3) . ?
C7 C20 1.382(3) . ?
C7 C22 1.389(3) . ?
N9 C32 1.321(3) . ?
N9 C50 1.432(4) . ?
N9 C65 1.450(4) . ?
C8 C42 1.379(3) . ?
C8 C47 1.368(3) . ?
C9 H9 0.9300 . ?
C9 C17 1.387(3) . ?
C10 C28 1.372(3) . ?
C10 C34 1.391(3) . ?
C11 C15 1.385(3) . ?
C11 C29 1.389(3) . ?
C12 H12 0.9300 . ?
C12 C21 1.366(4) . ?
C12 C23 1.370(4) . ?
C13 H13 0.9300 . ?
C13 C16 1.454(3) . ?
C14 H14 0.9300 . ?
C14 C37 1.396(3) . ?
C15 H15 0.9300 . ?
C15 C21 1.390(3) . ?
C16 C38 1.392(3) . ?
C17 H17 0.9300 . ?
C17 C35 1.358(4) . ?
C18 H18 0.9300 . ?
C18 C40 1.386(4) . ?
C19 H19 0.9300 . ?
C19 C33 1.388(3) . ?
C19 C46 1.376(4) . ?
C20 H20 0.9300 . ?
C20 C58 1.379(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C55 1.387(4) . ?
C23 H23 0.9300 . ?
C23 C29 1.372(3) . ?
C24 H24 0.9300 . ?
C24 C44 1.377(3) . ?
C25 H25 0.9300 . ?
C25 C36 1.386(4) . ?
C25 C41 1.356(4) . ?
C26 H26 0.9300 . ?
C26 C41 1.381(3) . ?
C27 H27 0.9300 . ?
C27 C33 1.458(3) . ?
C28 H28 0.9300 . ?
C28 C62 1.389(4) . ?
C29 H29 0.9300 . ?
N11 C53 1.325(9) . ?
N11 C67 1.496(10) . ?
N11 C68 1.426(10) . ?
C30 H30 0.9300 . ?
C30 C44 1.354(3) . ?
C30 C63 1.364(4) . ?
C31 H31 0.9300 . ?
C31 C36 1.379(3) . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
C34 C61 1.382(4) . ?
C35 H35 0.9300 . ?
C35 C52 1.365(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C43 1.361(4) . ?
C38 H38 0.9300 . ?
C38 C48 1.388(4) . ?
C39 H39 0.9300 . ?
C39 C57 1.371(4) . ?
C40 H40 0.9300 . ?
C40 C43 1.358(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C56 1.381(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C52 1.377(3) . ?
C46 H46 0.9300 . ?
C46 C57 1.359(5) . ?
C47 H47 0.9300 . ?
C47 C64 1.384(4) . ?
C48 H48 0.9300 . ?
C48 C54 1.353(5) . ?
C49 H49 0.9300 . ?
C49 C54 1.369(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C63 1.371(4) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C53 H53A 0.9300 . ?
C53 N10 1.308(8) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C55 C60 1.370(4) . ?
C56 H56 0.9300 . ?
C56 C59 1.360(4) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C58 C60 1.367(4) . ?
C59 H59 0.9300 . ?
C59 C64 1.370(4) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C61 C66 1.355(5) . ?
C62 H62 0.9300 . ?
C62 C66 1.366(4) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
N10 C69 1.474(9) . ?
N10 C70 1.418(9) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 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
S1 Ag1 S2 88.578(15) . . ?
P2 Ag1 S2 114.849(16) . . ?
P2 Ag1 S1 105.104(16) . . ?
P1 Ag1 S2 104.763(16) . . ?
P1 Ag1 S1 115.803(16) . . ?
P1 Ag1 P2 122.779(17) . . ?
S2 Zn1 S1 98.159(18) . . ?
N6 Zn1 S2 78.47(4) . . ?
N6 Zn1 S1 111.71(5) . . ?
N6 Zn1 N5 75.23(7) . . ?
N6 Zn1 N1 93.97(7) . . ?
N2 Zn1 S2 108.08(5) . . ?
N2 Zn1 S1 78.58(5) . . ?
N2 Zn1 N6 167.35(6) . . ?
N2 Zn1 N5 97.60(7) . . ?
N2 Zn1 N1 75.40(7) . . ?
N5 Zn1 S2 153.68(5) . . ?
N5 Zn1 S1 92.36(5) . . ?
N5 Zn1 N1 90.00(7) . . ?
N1 Zn1 S2 90.94(5) . . ?
N1 Zn1 S1 153.96(5) . . ?
Zn1 S2 Ag1 86.753(16) . . ?
C5 S2 Ag1 109.58(6) . . ?
C5 S2 Zn1 96.29(6) . . ?
Zn1 S1 Ag1 86.337(16) . . ?
C2 S1 Ag1 108.91(6) . . ?
C2 S1 Zn1 95.28(7) . . ?
C1 P2 Ag1 113.34(7) . . ?
C4 P2 Ag1 117.42(6) . . ?
C4 P2 C1 103.32(9) . . ?
C11 P2 Ag1 113.21(6) . . ?
C11 P2 C1 104.71(9) . . ?
C11 P2 C4 103.44(9) . . ?
C3 P1 Ag1 112.49(6) . . ?
C3 P1 C8 104.46(9) . . ?
C6 P1 Ag1 116.89(7) . . ?
C6 P1 C3 102.17(9) . . ?
C6 P1 C8 105.84(9) . . ?
C8 P1 Ag1 113.66(7) . . ?
N7 N6 Zn1 125.20(11) . . ?
C13 N6 Zn1 116.84(14) . . ?
C13 N6 N7 117.69(17) . . ?
C2 N4 H4 115.5 . . ?
C2 N4 C7 128.92(17) . . ?
C7 N4 H4 115.5 . . ?
N3 N2 Zn1 125.36(12) . . ?
C27 N2 Zn1 117.34(15) . . ?
C27 N2 N3 117.27(18) . . ?
C2 N3 N2 113.61(16) . . ?
C5 N8 H8 115.1 . . ?
C5 N8 C10 129.74(16) . . ?
C10 N8 H8 115.1 . . ?
C5 N7 N6 112.86(15) . . ?
C16 N5 Zn1 113.06(14) . . ?
C49 N5 Zn1 127.72(18) . . ?
C49 N5 C16 119.2(2) . . ?
C33 N1 Zn1 112.71(15) . . ?
C39 N1 Zn1 128.38(18) . . ?
C39 N1 C33 118.8(2) . . ?
C14 C1 P2 124.98(17) . . ?
C18 C1 P2 116.78(16) . . ?
C18 C1 C14 118.2(2) . . ?
N4 C2 S1 114.89(15) . . ?
N3 C2 S1 127.12(15) . . ?
N3 C2 N4 117.97(17) . . ?
C24 C3 P1 125.32(16) . . ?
C24 C3 C51 118.0(2) . . ?
C51 C3 P1 116.65(16) . . ?
C9 C4 P2 123.57(16) . . ?
C9 C4 C45 117.96(19) . . ?
C45 C4 P2 118.45(15) . . ?
N8 C5 S2 114.24(13) . . ?
N7 C5 S2 127.10(14) . . ?
N7 C5 N8 118.66(17) . . ?
C26 C6 P1 122.87(18) . . ?
C26 C6 C31 118.0(2) . . ?
C31 C6 P1 119.04(15) . . ?
C20 C7 N4 123.41(19) . . ?
C20 C7 C22 119.6(2) . . ?
C22 C7 N4 116.8(2) . . ?
C32 N9 C50 120.7(3) . . ?
C32 N9 C65 121.0(3) . . ?
C50 N9 C65 118.1(2) . . ?
C42 C8 P1 124.07(17) . . ?
C47 C8 P1 117.87(17) . . ?
C47 C8 C42 118.1(2) . . ?
C4 C9 H9 119.7 . . ?
C4 C9 C17 120.6(2) . . ?
C17 C9 H9 119.7 . . ?
C28 C10 N8 123.55(19) . . ?
C28 C10 C34 119.7(2) . . ?
C34 C10 N8 116.49(19) . . ?
C15 C11 P2 119.00(16) . . ?
C15 C11 C29 118.4(2) . . ?
C29 C11 P2 122.64(16) . . ?
C21 C12 H12 119.9 . . ?
C21 C12 C23 120.2(2) . . ?
C23 C12 H12 119.9 . . ?
N6 C13 H13 120.9 . . ?
N6 C13 C16 118.2(2) . . ?
C16 C13 H13 120.9 . . ?
C1 C14 H14 119.9 . . ?
C1 C14 C37 120.2(2) . . ?
C37 C14 H14 119.9 . . ?
C11 C15 H15 119.9 . . ?
C11 C15 C21 120.3(2) . . ?
C21 C15 H15 119.9 . . ?
N5 C16 C13 116.62(19) . . ?
N5 C16 C38 121.0(2) . . ?
C38 C16 C13 122.4(2) . . ?
C9 C17 H17 119.6 . . ?
C35 C17 C9 120.8(2) . . ?
C35 C17 H17 119.6 . . ?
C1 C18 H18 119.5 . . ?
C1 C18 C40 121.0(2) . . ?
C40 C18 H18 119.5 . . ?
C33 C19 H19 120.8 . . ?
C46 C19 H19 120.8 . . ?
C46 C19 C33 118.5(3) . . ?
C7 C20 H20 120.2 . . ?
C58 C20 C7 119.6(2) . . ?
C58 C20 H20 120.2 . . ?
C12 C21 C15 120.1(2) . . ?
C12 C21 H21 119.9 . . ?
C15 C21 H21 119.9 . . ?
C7 C22 H22 120.2 . . ?
C55 C22 C7 119.5(3) . . ?
C55 C22 H22 120.2 . . ?
C12 C23 H23 119.9 . . ?
C12 C23 C29 120.1(2) . . ?
C29 C23 H23 119.9 . . ?
C3 C24 H24 119.8 . . ?
C3 C24 C44 120.5(2) . . ?
C44 C24 H24 119.8 . . ?
C36 C25 H25 119.7 . . ?
C41 C25 H25 119.7 . . ?
C41 C25 C36 120.5(2) . . ?
C6 C26 H26 119.5 . . ?
C41 C26 C6 121.0(2) . . ?
C41 C26 H26 119.5 . . ?
N2 C27 H27 120.9 . . ?
N2 C27 C33 118.1(2) . . ?
C33 C27 H27 120.9 . . ?
C10 C28 H28 120.5 . . ?
C10 C28 C62 119.1(2) . . ?
C62 C28 H28 120.5 . . ?
C11 C29 H29 119.5 . . ?
C23 C29 C11 120.9(2) . . ?
C23 C29 H29 119.5 . . ?
C53 N11 C67 120.8(7) . . ?
C53 N11 C68 125.4(9) . . ?
C68 N11 C67 113.8(7) . . ?
C44 C30 H30 120.8 . . ?
C44 C30 C63 118.3(2) . . ?
C63 C30 H30 120.8 . . ?
C6 C31 H31 119.5 . . ?
C36 C31 C6 121.0(2) . . ?
C36 C31 H31 119.5 . . ?
O1 C32 N9 126.0(3) . . ?
O1 C32 H32 117.0 . . ?
N9 C32 H32 117.0 . . ?
N1 C33 C19 121.3(2) . . ?
N1 C33 C27 116.4(2) . . ?
C19 C33 C27 122.3(3) . . ?
C10 C34 H34 120.2 . . ?
C61 C34 C10 119.6(2) . . ?
C61 C34 H34 120.2 . . ?
C17 C35 H35 120.6 . . ?
C17 C35 C52 118.8(2) . . ?
C52 C35 H35 120.6 . . ?
C25 C36 H36 120.3 . . ?
C31 C36 C25 119.4(3) . . ?
C31 C36 H36 120.3 . . ?
C14 C37 H37 119.8 . . ?
C43 C37 C14 120.4(2) . . ?
C43 C37 H37 119.8 . . ?
C16 C38 H38 120.8 . . ?
C48 C38 C16 118.4(3) . . ?
C48 C38 H38 120.8 . . ?
N1 C39 H39 118.6 . . ?
N1 C39 C57 122.8(3) . . ?
C57 C39 H39 118.6 . . ?
C18 C40 H40 119.9 . . ?
C43 C40 C18 120.3(3) . . ?
C43 C40 H40 119.9 . . ?
C25 C41 C26 120.1(2) . . ?
C25 C41 H41 120.0 . . ?
C26 C41 H41 120.0 . . ?
C8 C42 H42 119.5 . . ?
C8 C42 C56 121.0(2) . . ?
C56 C42 H42 119.5 . . ?
C37 C43 H43 120.1 . . ?
C40 C43 C37 119.9(2) . . ?
C40 C43 H43 120.1 . . ?
C24 C44 H44 119.3 . . ?
C30 C44 C24 121.4(2) . . ?
C30 C44 H44 119.3 . . ?
C4 C45 H45 119.7 . . ?
C52 C45 C4 120.7(2) . . ?
C52 C45 H45 119.7 . . ?
C19 C46 H46 119.9 . . ?
C57 C46 C19 120.1(3) . . ?
C57 C46 H46 119.9 . . ?
C8 C47 H47 119.5 . . ?
C8 C47 C64 121.1(2) . . ?
C64 C47 H47 119.5 . . ?
C38 C48 H48 120.1 . . ?
C54 C48 C38 119.7(3) . . ?
C54 C48 H48 120.1 . . ?
N5 C49 H49 118.6 . . ?
N5 C49 C54 122.9(3) . . ?
C54 C49 H49 118.6 . . ?
N9 C50 H50A 109.5 . . ?
N9 C50 H50B 109.5 . . ?
N9 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C3 C51 H51 119.5 . . ?
C3 C51 C63 120.9(2) . . ?
C63 C51 H51 119.5 . . ?
C35 C52 C45 121.1(2) . . ?
C35 C52 H52 119.5 . . ?
C45 C52 H52 119.5 . . ?
O2 C53 N11 119.4(6) . . ?
O2 C53 H53 120.3 . . ?
O2 C53 H53A 113.7 . . ?
O2 C53 N10 132.6(5) . . ?
N11 C53 H53 120.3 . . ?
N10 C53 H53A 113.7 . . ?
C48 C54 C49 118.8(3) . . ?
C48 C54 H54 120.6 . . ?
C49 C54 H54 120.6 . . ?
C22 C55 H55 119.8 . . ?
C60 C55 C22 120.5(3) . . ?
C60 C55 H55 119.8 . . ?
C42 C56 H56 119.9 . . ?
C59 C56 C42 120.2(3) . . ?
C59 C56 H56 119.9 . . ?
C39 C57 H57 120.8 . . ?
C46 C57 C39 118.4(3) . . ?
C46 C57 H57 120.8 . . ?
C20 C58 H58 119.5 . . ?
C60 C58 C20 121.0(3) . . ?
C60 C58 H58 119.5 . . ?
C56 C59 H59 120.2 . . ?
C56 C59 C64 119.7(2) . . ?
C64 C59 H59 120.2 . . ?
C55 C60 H60 120.1 . . ?
C58 C60 C55 119.7(3) . . ?
C58 C60 H60 120.1 . . ?
C34 C61 H61 119.6 . . ?
C66 C61 C34 120.8(3) . . ?
C66 C61 H61 119.6 . . ?
C28 C62 H62 119.4 . . ?
C66 C62 C28 121.2(3) . . ?
C66 C62 H62 119.4 . . ?
C30 C63 C51 120.9(2) . . ?
C30 C63 H63 119.6 . . ?
C51 C63 H63 119.6 . . ?
C47 C64 H64 120.0 . . ?
C59 C64 C47 120.0(3) . . ?
C59 C64 H64 120.0 . . ?
N9 C65 H65A 109.5 . . ?
N9 C65 H65B 109.5 . . ?
N9 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 C62 119.5(3) . . ?
C61 C66 H66 120.2 . . ?
C62 C66 H66 120.2 . . ?
N11 C67 H67A 109.5 . . ?
N11 C67 H67B 109.5 . . ?
N11 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N11 C68 H68A 109.5 . . ?
N11 C68 H68B 109.5 . . ?
N11 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C53 N10 C69 121.3(7) . . ?
C53 N10 C70 119.3(7) . . ?
C70 N10 C69 119.1(6) . . ?
N10 C69 H69A 109.5 . . ?
N10 C69 H69B 109.5 . . ?
N10 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N10 C70 H70A 109.5 . . ?
N10 C70 H70B 109.5 . . ?
N10 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
Ag1 S2 C5 N8 94.64(14) . . . . ?
Ag1 S2 C5 N7 -86.20(18) . . . . ?
Ag1 S1 C2 N4 91.00(13) . . . . ?
Ag1 S1 C2 N3 -90.58(17) . . . . ?
Ag1 P2 C1 C14 -125.11(17) . . . . ?
Ag1 P2 C1 C18 53.32(19) . . . . ?
Ag1 P2 C4 C9 -139.32(17) . . . . ?
Ag1 P2 C4 C45 42.4(2) . . . . ?
Ag1 P2 C11 C15 14.18(17) . . . . ?
Ag1 P2 C11 C29 -166.86(16) . . . . ?
Ag1 P1 C3 C24 -120.73(19) . . . . ?
Ag1 P1 C3 C51 56.8(2) . . . . ?
Ag1 P1 C6 C26 -150.88(17) . . . . ?
Ag1 P1 C6 C31 26.6(2) . . . . ?
Ag1 P1 C8 C42 -158.49(19) . . . . ?
Ag1 P1 C8 C47 21.5(2) . . . . ?
Zn1 S2 C5 N8 -176.58(13) . . . . ?
Zn1 S2 C5 N7 2.58(18) . . . . ?
Zn1 S1 C2 N4 178.92(13) . . . . ?
Zn1 S1 C2 N3 -2.65(18) . . . . ?
Zn1 N6 N7 C5 -1.5(2) . . . . ?
Zn1 N6 C13 C16 3.3(3) . . . . ?
Zn1 N2 N3 C2 -0.1(2) . . . . ?
Zn1 N2 C27 C33 2.3(3) . . . . ?
Zn1 N5 C16 C13 -1.2(3) . . . . ?
Zn1 N5 C16 C38 177.4(2) . . . . ?
Zn1 N5 C49 C54 -177.0(2) . . . . ?
Zn1 N1 C33 C19 -179.4(2) . . . . ?
Zn1 N1 C33 C27 -1.3(3) . . . . ?
Zn1 N1 C39 C57 178.4(2) . . . . ?
P2 C1 C14 C37 179.16(18) . . . . ?
P2 C1 C18 C40 179.8(2) . . . . ?
P2 C4 C9 C17 -177.69(18) . . . . ?
P2 C4 C45 C52 177.8(3) . . . . ?
P2 C11 C15 C21 177.90(17) . . . . ?
P2 C11 C29 C23 -177.84(18) . . . . ?
P1 C3 C24 C44 177.5(2) . . . . ?
P1 C3 C51 C63 -178.9(3) . . . . ?
P1 C6 C26 C41 177.70(19) . . . . ?
P1 C6 C31 C36 -178.0(2) . . . . ?
P1 C8 C42 C56 -178.2(2) . . . . ?
P1 C8 C47 C64 177.9(2) . . . . ?
N6 N7 C5 S2 -1.2(3) . . . . ?
N6 N7 C5 N8 177.92(16) . . . . ?
N6 C13 C16 N5 -1.3(3) . . . . ?
N6 C13 C16 C38 -179.9(2) . . . . ?
N4 C7 C20 C58 176.8(2) . . . . ?
N4 C7 C22 C55 -177.1(2) . . . . ?
N2 N3 C2 S1 2.2(3) . . . . ?
N2 N3 C2 N4 -179.43(16) . . . . ?
N2 C27 C33 N1 -0.6(3) . . . . ?
N2 C27 C33 C19 177.5(2) . . . . ?
N3 N2 C27 C33 -179.68(18) . . . . ?
N8 C10 C28 C62 174.5(3) . . . . ?
N8 C10 C34 C61 -175.6(2) . . . . ?
N7 N6 C13 C16 177.58(18) . . . . ?
O2 C53 N10 C69 176.1(5) . . . . ?
O2 C53 N10 C70 -8.9(14) . . . . ?
N5 C16 C38 C48 1.1(4) . . . . ?
N5 C49 C54 C48 -1.7(5) . . . . ?
N1 C39 C57 C46 -0.1(5) . . . . ?
C1 P2 C4 C9 -13.8(2) . . . . ?
C1 P2 C4 C45 168.0(2) . . . . ?
C1 P2 C11 C15 -109.76(16) . . . . ?
C1 P2 C11 C29 69.20(19) . . . . ?
C1 C14 C37 C43 0.5(4) . . . . ?
C1 C18 C40 C43 1.3(5) . . . . ?
C2 N4 C7 C20 25.4(3) . . . . ?
C2 N4 C7 C22 -159.1(2) . . . . ?
C3 P1 C6 C26 -27.7(2) . . . . ?
C3 P1 C6 C31 149.87(18) . . . . ?
C3 P1 C8 C42 78.5(2) . . . . ?
C3 P1 C8 C47 -101.5(2) . . . . ?
C3 C24 C44 C30 1.1(4) . . . . ?
C3 C51 C63 C30 1.4(5) . . . . ?
C4 P2 C1 C14 106.75(19) . . . . ?
C4 P2 C1 C18 -74.82(19) . . . . ?
C4 P2 C11 C15 142.32(16) . . . . ?
C4 P2 C11 C29 -38.7(2) . . . . ?
C4 C9 C17 C35 0.1(4) . . . . ?
C4 C45 C52 C35 -0.1(5) . . . . ?
C5 N8 C10 C28 28.6(3) . . . . ?
C5 N8 C10 C34 -156.9(2) . . . . ?
C6 P1 C3 C24 113.1(2) . . . . ?
C6 P1 C3 C51 -69.3(2) . . . . ?
C6 P1 C8 C42 -28.9(2) . . . . ?
C6 P1 C8 C47 151.1(2) . . . . ?
C6 C26 C41 C25 0.1(4) . . . . ?
C6 C31 C36 C25 0.3(4) . . . . ?
C7 N4 C2 S1 -169.76(15) . . . . ?
C7 N4 C2 N3 11.7(3) . . . . ?
C7 C20 C58 C60 -0.5(4) . . . . ?
C7 C22 C55 C60 0.5(4) . . . . ?
C8 P1 C3 C24 3.0(2) . . . . ?
C8 P1 C3 C51 -179.45(19) . . . . ?
C8 P1 C6 C26 81.4(2) . . . . ?
C8 P1 C6 C31 -101.06(19) . . . . ?
C8 C42 C56 C59 -0.7(5) . . . . ?
C8 C47 C64 C59 1.4(5) . . . . ?
C9 C4 C45 C52 -0.5(4) . . . . ?
C9 C17 C35 C52 -0.7(4) . . . . ?
C10 N8 C5 S2 -171.49(16) . . . . ?
C10 N8 C5 N7 9.3(3) . . . . ?
C10 C28 C62 C66 0.6(5) . . . . ?
C10 C34 C61 C66 0.8(5) . . . . ?
C11 P2 C1 C14 -1.3(2) . . . . ?
C11 P2 C1 C18 177.17(18) . . . . ?
C11 P2 C4 C9 95.20(19) . . . . ?
C11 P2 C4 C45 -83.0(2) . . . . ?
C11 C15 C21 C12 0.4(3) . . . . ?
C12 C23 C29 C11 -0.4(4) . . . . ?
C13 N6 N7 C5 -175.25(18) . . . . ?
C13 C16 C38 C48 179.6(3) . . . . ?
C14 C1 C18 C40 -1.7(4) . . . . ?
C14 C37 C43 C40 -0.8(4) . . . . ?
C15 C11 C29 C23 1.1(3) . . . . ?
C16 N5 C49 C54 2.1(4) . . . . ?
C16 C38 C48 C54 -0.6(5) . . . . ?
C17 C35 C52 C45 0.8(5) . . . . ?
C18 C1 C14 C37 0.8(3) . . . . ?
C18 C40 C43 C37 -0.1(5) . . . . ?
C19 C46 C57 C39 -1.5(5) . . . . ?
C20 C7 C22 C55 -1.3(3) . . . . ?
C20 C58 C60 C55 -0.3(5) . . . . ?
C21 C12 C23 C29 -0.4(4) . . . . ?
C22 C7 C20 C58 1.3(4) . . . . ?
C22 C55 C60 C58 0.3(5) . . . . ?
C23 C12 C21 C15 0.4(4) . . . . ?
C24 C3 C51 C63 -1.2(4) . . . . ?
C26 C6 C31 C36 -0.4(4) . . . . ?
C27 N2 N3 C2 -177.92(18) . . . . ?
C28 C10 C34 C61 -0.9(4) . . . . ?
C28 C62 C66 C61 -0.7(6) . . . . ?
C29 C11 C15 C21 -1.1(3) . . . . ?
C31 C6 C26 C41 0.2(4) . . . . ?
C33 N1 C39 C57 2.1(4) . . . . ?
C33 C19 C46 C57 1.0(5) . . . . ?
C34 C10 C28 C62 0.2(4) . . . . ?
C34 C61 C66 C62 0.0(6) . . . . ?
C36 C25 C41 C26 -0.1(4) . . . . ?
C38 C48 C54 C49 0.9(5) . . . . ?
C39 N1 C33 C19 -2.5(4) . . . . ?
C39 N1 C33 C27 175.6(2) . . . . ?
C41 C25 C36 C31 -0.1(4) . . . . ?
C42 C8 C47 C64 -2.1(4) . . . . ?
C42 C56 C59 C64 -0.1(5) . . . . ?
C44 C30 C63 C51 -0.3(5) . . . . ?
C45 C4 C9 C17 0.6(4) . . . . ?
C46 C19 C33 N1 1.0(4) . . . . ?
C46 C19 C33 C27 -177.0(3) . . . . ?
C47 C8 C42 C56 1.8(4) . . . . ?
C49 N5 C16 C13 179.6(2) . . . . ?
C49 N5 C16 C38 -1.8(4) . . . . ?
C50 N9 C32 O1 -0.6(4) . . . . ?
C51 C3 C24 C44 -0.1(4) . . . . ?
C56 C59 C64 C47 -0.2(5) . . . . ?
C63 C30 C44 C24 -0.9(5) . . . . ?
C65 N9 C32 O1 -174.4(3) . . . . ?
C67 N11 C53 O2 7.9(14) . . . . ?
C68 N11 C53 O2 -169.0(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 155 electrons were 
found in a volume of 575Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C3H7NO], 1[NO3-] per Formula Unit 
which account for 142 electrons 
per unit cell.
;
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 -0.401 0.000 0.000 575.3 155.1 '2 C3H7NO,2 NO3-'

_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 2.803
_oxdiff_exptl_absorpt_empirical_full_min 0.804
####################################################################### 
# 
# 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_2202_auto
_database_code_depnum_ccdc_archive 'CCDC 2422624'
loop_
_audit_author_name
_audit_author_address
'Akash Shrivastav'
;Banaras Hindu University
India
;
_audit_update_record             
;
2025-12-11 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-11
_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         'C26 H22 N8 Ni S2, C3 H7 N O'
_chemical_formula_sum            'C29 H29 N9 Ni O S2'
_chemical_formula_weight         642.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni C H O N 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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.35460(10)
_cell_length_b                   20.0062(2)
_cell_length_c                   21.7751(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5817.76(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33474
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9970
_cell_measurement_theta_min      3.0070
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    2.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04536
_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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56153
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.130
_diffrn_reflns_theta_min         4.060
_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 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -26.00   0.50    0.63    --  -40.83 -37.00-110.00  162
  2  ω    -25.00  42.00   0.50    0.63    --   40.83 -37.00-110.00  134
  3  ω    -25.00  42.00   0.50    0.63    --   40.83 -37.00-110.00  134
  4  ω     26.00 107.00   0.50    0.63    --   40.83  37.00  45.00  162
  5  ω    -42.00 -16.00   0.50    2.51    --  -82.50  37.00  45.00   52
  6  ω    -28.00  31.00   0.50    0.63    --  -40.83  21.00 -30.00  118
  7  ω    -37.00  27.00   0.50    0.63    --  -40.83  32.00 120.00  128
  8  ω     14.00  43.00   0.50    0.63    --   40.83  78.00-108.26   58
  9  ω     11.00  43.00   0.50    0.63    --   40.83  87.00 150.07   64
 10  ω    -31.00  28.00   0.50    0.63    --   40.83 -21.00 120.00  118
 11  ω    -27.00  37.00   0.50    0.63    --   40.83 -32.00  60.00  128
 12  ω    -35.00  24.00   0.50    0.63    --   40.83 -11.00  60.00  118
 13  ω    -26.00  61.00   0.50    0.63    --   40.83 -54.00 -30.00  174
 14  ω     41.00 100.00   0.50    0.63    --   40.83-138.00 -30.00  118
 15  ω    -27.00  37.00   0.50    0.63    --   40.83 -32.00  60.00  128
 16  ω    -84.00 -18.00   0.50    2.51    --  -82.50 117.00  60.00  132
 17  ω    -47.00 -15.00   0.50    2.51    --  -82.50  42.00  60.00   64
 18  ω    -47.00 -15.00   0.50    2.51    --  -82.50  42.00-120.00   64
 19  ω    -84.00 -18.00   0.50    2.51    --  -82.50 117.00  60.00  132
 20  ω    105.00 170.00   0.50    2.51    --   96.04  96.00 -30.00  130
 21  ω     74.00 163.00   0.50    2.51    --   96.04  59.00  60.00  178
 22  ω     29.00  57.00   0.50    2.51    --   96.04 -50.00   0.00   56
 23  ω     29.00  57.00   0.50    2.51    --   96.04 -50.00-150.00   56
 24  ω     23.00 106.00   0.50    2.51    --   96.04 -96.00 -90.00  166
 25  ω     28.00  83.00   0.50    2.51    --   96.04 -68.00  90.00  110
 26  ω     29.00  57.00   0.50    2.51    --   96.04 -50.00  90.00   56
 27  ω     29.00  57.00   0.50    2.51    --   96.04 -50.00 -60.00   56
 28  ω     23.00 106.00   0.50    2.51    --   96.04 -96.00  90.00  166
 29  ω     29.00  57.00   0.50    2.51    --   96.04 -50.00-120.00   56
 30  ω     29.00  57.00   0.50    2.51    --   96.04 -50.00 150.00   56
 31  ω     74.00 163.00   0.50    2.51    --   96.04  59.00  60.00  178
 32  ω     28.00  68.00   0.50    2.51    --   96.04 -59.00 -30.00   80
 33  ω     99.00 160.00   0.50    2.51    --   96.04 117.00 -90.00  122
 34  ω     29.00  57.00   0.50    2.51    --   96.04 -50.00-180.00   56
 35  ω     26.00 127.00   0.50    2.51    --   96.04 -87.00 -60.00  202
 36  ω     26.00 127.00   0.50    2.51    --   96.04 -87.00 -60.00  202
 37  ω     32.00 110.00   0.50    2.51    --   96.04-117.00-150.00  156
 38  ω     29.00  57.00   0.50    2.51    --   96.04 -50.00 120.00   56
 39  ω     28.00  83.00   0.50    2.51    --   96.04 -68.00 -60.00  110
 40  ω     28.00  68.00   0.50    2.51    --   96.04 -59.00 -90.00   80
 41  ω     26.00 127.00   0.50    2.51    --   96.04 -87.00 -90.00  202
 42  ω   -109.00 -14.00   0.50    0.63    --  -40.83 -77.00   0.00  190
 43  ω   -107.00 -24.00   0.50    0.63    --  -40.83 -43.00 150.00  166
 44  ω   -109.00 -28.00   0.50    0.63    --  -40.83 -32.00-180.00  162
 45  ω     11.00  43.00   0.50    0.63    --   40.83  85.00 112.61   64
 46  ω     14.00  43.00   0.50    0.63    --   40.83  79.00-174.95   58
 47  ω     11.00  43.00   0.50    0.63    --   40.83  85.00 -37.50   64
 48  ω     12.00  43.00   0.50    0.63    --   40.83  83.00 -97.82   62
 49  ω    -27.00  37.00   0.50    0.63    --   40.83 -32.00-180.00  128
 50  ω     14.00 110.00   0.50    0.63    --   40.83  77.00  90.00  192
 51  ω     12.00  43.00   0.50    0.63    --   40.83  84.00  -9.07   62
;
_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      0.0871816000
_diffrn_orient_matrix_UB_12      0.0311803000
_diffrn_orient_matrix_UB_13      0.0364486000
_diffrn_orient_matrix_UB_21      -0.0520194000
_diffrn_orient_matrix_UB_22      -0.0191623000
_diffrn_orient_matrix_UB_23      0.0606503000
_diffrn_orient_matrix_UB_31      0.0548067000
_diffrn_orient_matrix_UB_32      -0.0677269000
_diffrn_orient_matrix_UB_33      -0.0004227000
_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                4463
_reflns_number_total             5280
_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 1.171.44.105a (Rigaku OD, 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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.088
_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)+(0.0347P)²+3.3221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C29(H29a,H29b,H29c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.30332(2) 0.60437(2) 0.47451(2) 0.03290(11) Uani 1 1 d . . . . .
S1 S 0.42364(4) 0.69484(3) 0.47531(3) 0.04334(15) Uani 1 1 d . . . . .
S2 S 0.30609(4) 0.58879(3) 0.58281(3) 0.04310(14) Uani 1 1 d . . . . .
N2 N 0.42547(12) 0.55449(8) 0.44415(8) 0.0340(4) Uani 1 1 d . . . . .
N6 N 0.17507(12) 0.65312(8) 0.49690(8) 0.0331(4) Uani 1 1 d . . . . .
N1 N 0.24486(13) 0.50573(9) 0.46180(8) 0.0379(4) Uani 1 1 d . . . . .
N5 N 0.25058(12) 0.63548(9) 0.38680(8) 0.0375(4) Uani 1 1 d . . . . .
N4 N 0.60567(12) 0.68118(9) 0.43212(9) 0.0424(4) Uani 1 1 d . . . . .
H4 H 0.601723 0.723576 0.438204 0.051 Uiso 1 1 calc R U . . .
N3 N 0.51692(12) 0.58259(8) 0.43168(9) 0.0387(4) Uani 1 1 d . . . . .
N7 N 0.13415(12) 0.65628(9) 0.55453(8) 0.0366(4) Uani 1 1 d . . . . .
N8 N 0.15946(13) 0.62311(9) 0.65540(8) 0.0429(4) Uani 1 1 d . . . . .
H8 H 0.199328 0.602143 0.679708 0.051 Uiso 1 1 calc R U . . .
N9 N 0.40877(15) 0.48987(10) 0.76108(9) 0.0511(5) Uani 1 1 d . . . . .
O1 O 0.25858(16) 0.53793(12) 0.74470(10) 0.0813(6) Uani 1 1 d . . . . .
C1 C 0.51893(14) 0.64713(10) 0.44399(10) 0.0355(4) Uani 1 1 d . . . . .
C2 C 0.70024(14) 0.65930(11) 0.41174(10) 0.0375(5) Uani 1 1 d . . . . .
C3 C 0.19133(15) 0.62520(10) 0.59582(9) 0.0351(4) Uani 1 1 d . . . . .
C4 C 0.17162(15) 0.67715(11) 0.39169(10) 0.0368(5) Uani 1 1 d . . . . .
C5 C 0.31660(16) 0.46244(10) 0.44381(10) 0.0398(5) Uani 1 1 d . . . . .
C6 C 0.72618(16) 0.59352(11) 0.40081(10) 0.0412(5) Uani 1 1 d . . . . .
H6 H 0.679174 0.559627 0.405653 0.049 Uiso 1 1 calc R U . . .
C7 C 0.41515(16) 0.49173(10) 0.43397(10) 0.0411(5) Uani 1 1 d . . . . .
H7 H 0.468775 0.465797 0.420754 0.049 Uiso 1 1 calc R U . . .
C8 C 0.07317(16) 0.64900(11) 0.68458(10) 0.0404(5) Uani 1 1 d . . . . .
C9 C 0.13029(15) 0.68420(11) 0.45325(10) 0.0403(5) Uani 1 1 d . . . . .
H9 H 0.073783 0.710147 0.460634 0.048 Uiso 1 1 calc R U . . .
C10 C 0.15310(17) 0.48194(13) 0.47194(10) 0.0482(6) Uani 1 1 d . . . . .
H10 H 0.103522 0.511432 0.484792 0.058 Uiso 1 1 calc R U . . .
C11 C 0.77226(16) 0.70846(12) 0.40441(12) 0.0507(6) Uani 1 1 d . . . . .
H11 H 0.755494 0.752917 0.411500 0.061 Uiso 1 1 calc R U . . .
C12 C 0.28842(18) 0.62419(13) 0.33130(11) 0.0496(6) Uani 1 1 d . . . . .
H12 H 0.342908 0.595484 0.327856 0.060 Uiso 1 1 calc R U . . .
C13 C -0.00124(17) 0.68530(12) 0.65640(11) 0.0485(5) Uani 1 1 d . . . . .
H13 H 0.003511 0.695470 0.614823 0.058 Uiso 1 1 calc R U . . .
C14 C 0.13234(17) 0.70926(13) 0.34078(11) 0.0497(6) Uani 1 1 d . . . . .
H14 H 0.079374 0.739068 0.345121 0.060 Uiso 1 1 calc R U . . .
C15 C 0.89398(17) 0.62741(13) 0.37559(11) 0.0501(6) Uani 1 1 d . . . . .
H15 H 0.958705 0.616518 0.363417 0.060 Uiso 1 1 calc R U . . .
C16 C 0.06428(19) 0.63495(12) 0.74729(11) 0.0522(6) Uani 1 1 d . . . . .
H16 H 0.114624 0.611314 0.767274 0.063 Uiso 1 1 calc R U . . .
C17 C 0.86824(17) 0.69249(13) 0.38681(13) 0.0542(6) Uani 1 1 d . . . . .
H17 H 0.915872 0.726079 0.382513 0.065 Uiso 1 1 calc R U . . .
C18 C 0.82310(16) 0.57860(12) 0.38253(11) 0.0472(5) Uani 1 1 d . . . . .
H18 H 0.840351 0.534354 0.374802 0.057 Uiso 1 1 calc R U . . .
C19 C 0.29661(19) 0.39512(11) 0.43575(12) 0.0515(6) Uani 1 1 d . . . . .
H19 H 0.347159 0.366035 0.423535 0.062 Uiso 1 1 calc R U . . .
C20 C 0.17248(19) 0.69664(14) 0.28350(11) 0.0549(6) Uani 1 1 d . . . . .
H20 H 0.146613 0.717533 0.248807 0.066 Uiso 1 1 calc R U . . .
C21 C 0.25082(19) 0.65298(13) 0.27855(11) 0.0550(6) Uani 1 1 d . . . . .
H21 H 0.278206 0.642887 0.240396 0.066 Uiso 1 1 calc R U . . .
C22 C 0.1284(2) 0.41557(14) 0.46423(11) 0.0563(7) Uani 1 1 d . . . . .
H22 H 0.063379 0.400862 0.471310 0.068 Uiso 1 1 calc R U . . .
C23 C 0.2012(2) 0.37164(13) 0.44598(12) 0.0578(7) Uani 1 1 d . . . . .
H23 H 0.186362 0.326606 0.440572 0.069 Uiso 1 1 calc R U . . .
C24 C -0.0187(2) 0.65597(14) 0.77961(12) 0.0608(7) Uani 1 1 d . . . . .
H24 H -0.024418 0.645656 0.821107 0.073 Uiso 1 1 calc R U . . .
C25 C 0.3344(2) 0.51003(15) 0.72641(13) 0.0655(7) Uani 1 1 d . . . . .
H25 H 0.339796 0.502476 0.684401 0.079 Uiso 1 1 calc R U . . .
C26 C -0.0832(2) 0.70665(15) 0.68996(13) 0.0631(7) Uani 1 1 d . . . . .
H26 H -0.132740 0.731561 0.670575 0.076 Uiso 1 1 calc R U . . .
C27 C -0.0929(2) 0.69190(15) 0.75127(13) 0.0661(7) Uani 1 1 d . . . . .
H27 H -0.148808 0.706024 0.773160 0.079 Uiso 1 1 calc R U . . .
C28 C 0.4080(2) 0.50322(15) 0.82605(12) 0.0637(7) Uani 1 1 d . . . . .
H28A H 0.358361 0.536500 0.835020 0.096 Uiso 1 1 calc R U . . .
H28B H 0.472708 0.519189 0.838507 0.096 Uiso 1 1 calc R U . . .
H28C H 0.392553 0.462868 0.847934 0.096 Uiso 1 1 calc R U . . .
C29 C 0.4940(2) 0.45574(16) 0.73490(14) 0.0741(9) Uani 1 1 d . . . . .
H29A H 0.497690 0.411220 0.751190 0.111 Uiso 1 1 calc R U . . .
H29B H 0.554126 0.479601 0.745025 0.111 Uiso 1 1 calc R U . . .
H29C H 0.486771 0.453711 0.691072 0.111 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.4203(6) . ?
Ni1 S2 2.3791(7) . ?
Ni1 N2 2.0234(16) . ?
Ni1 N6 2.0303(16) . ?
Ni1 N1 2.1402(18) . ?
Ni1 N5 2.1285(17) . ?
S1 C1 1.731(2) . ?
S2 C3 1.720(2) . ?
N2 N3 1.372(2) . ?
N2 C7 1.282(3) . ?
N6 N7 1.370(2) . ?
N6 C9 1.284(3) . ?
N1 C5 1.350(3) . ?
N1 C10 1.333(3) . ?
N5 C4 1.349(3) . ?
N5 C12 1.329(3) . ?
N4 H4 0.8600 . ?
N4 C1 1.368(2) . ?
N4 C2 1.408(2) . ?
N3 C1 1.319(3) . ?
N7 C3 1.333(3) . ?
N8 H8 0.8600 . ?
N8 C3 1.366(3) . ?
N8 C8 1.414(3) . ?
N9 C25 1.311(3) . ?
N9 C28 1.440(3) . ?
N9 C29 1.445(3) . ?
O1 C25 1.223(3) . ?
C2 C6 1.382(3) . ?
C2 C11 1.385(3) . ?
C4 C9 1.457(3) . ?
C4 C14 1.384(3) . ?
C5 C7 1.456(3) . ?
C5 C19 1.384(3) . ?
C6 H6 0.9300 . ?
C6 C18 1.387(3) . ?
C7 H7 0.9300 . ?
C8 C13 1.375(3) . ?
C8 C16 1.399(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C22 1.378(4) . ?
C11 H11 0.9300 . ?
C11 C17 1.375(3) . ?
C12 H12 0.9300 . ?
C12 C21 1.379(3) . ?
C13 H13 0.9300 . ?
C13 C26 1.383(3) . ?
C14 H14 0.9300 . ?
C14 C20 1.381(3) . ?
C15 H15 0.9300 . ?
C15 C17 1.369(3) . ?
C15 C18 1.368(3) . ?
C16 H16 0.9300 . ?
C16 C24 1.378(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C23 1.376(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.369(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C27 1.371(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.373(4) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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 Ni1 S1 94.62(2) . . ?
N2 Ni1 S1 80.55(5) . . ?
N2 Ni1 S2 104.28(5) . . ?
N2 Ni1 N6 174.55(7) . . ?
N2 Ni1 N1 78.29(7) . . ?
N2 Ni1 N5 96.77(7) . . ?
N6 Ni1 S1 101.49(5) . . ?
N6 Ni1 S2 80.68(5) . . ?
N6 Ni1 N1 99.57(7) . . ?
N6 Ni1 N5 78.22(7) . . ?
N1 Ni1 S1 158.84(5) . . ?
N1 Ni1 S2 90.75(5) . . ?
N5 Ni1 S1 90.43(5) . . ?
N5 Ni1 S2 158.88(5) . . ?
N5 Ni1 N1 91.88(7) . . ?
C1 S1 Ni1 94.18(7) . . ?
C3 S2 Ni1 95.39(7) . . ?
N3 N2 Ni1 125.48(12) . . ?
C7 N2 Ni1 116.92(14) . . ?
C7 N2 N3 117.57(17) . . ?
N7 N6 Ni1 125.34(13) . . ?
C9 N6 Ni1 116.61(14) . . ?
C9 N6 N7 118.04(17) . . ?
C5 N1 Ni1 111.74(13) . . ?
C10 N1 Ni1 130.03(16) . . ?
C10 N1 C5 118.12(19) . . ?
C4 N5 Ni1 111.63(13) . . ?
C12 N5 Ni1 129.81(15) . . ?
C12 N5 C4 118.30(19) . . ?
C1 N4 H4 114.2 . . ?
C1 N4 C2 131.59(18) . . ?
C2 N4 H4 114.2 . . ?
C1 N3 N2 112.28(16) . . ?
C3 N7 N6 111.57(16) . . ?
C3 N8 H8 114.0 . . ?
C3 N8 C8 132.03(19) . . ?
C8 N8 H8 114.0 . . ?
C25 N9 C28 120.2(2) . . ?
C25 N9 C29 121.0(2) . . ?
C28 N9 C29 118.7(2) . . ?
N4 C1 S1 114.98(15) . . ?
N3 C1 S1 127.23(15) . . ?
N3 C1 N4 117.78(17) . . ?
C6 C2 N4 125.12(19) . . ?
C6 C2 C11 118.85(19) . . ?
C11 C2 N4 116.00(19) . . ?
N7 C3 S2 126.62(16) . . ?
N7 C3 N8 118.43(18) . . ?
N8 C3 S2 114.90(15) . . ?
N5 C4 C9 115.39(18) . . ?
N5 C4 C14 121.3(2) . . ?
C14 C4 C9 123.3(2) . . ?
N1 C5 C7 115.20(18) . . ?
N1 C5 C19 121.6(2) . . ?
C19 C5 C7 123.2(2) . . ?
C2 C6 H6 120.4 . . ?
C2 C6 C18 119.2(2) . . ?
C18 C6 H6 120.4 . . ?
N2 C7 C5 117.75(19) . . ?
N2 C7 H7 121.1 . . ?
C5 C7 H7 121.1 . . ?
C13 C8 N8 125.6(2) . . ?
C13 C8 C16 118.7(2) . . ?
C16 C8 N8 115.7(2) . . ?
N6 C9 C4 117.27(18) . . ?
N6 C9 H9 121.4 . . ?
C4 C9 H9 121.4 . . ?
N1 C10 H10 118.5 . . ?
N1 C10 C22 122.9(2) . . ?
C22 C10 H10 118.5 . . ?
C2 C11 H11 119.5 . . ?
C17 C11 C2 121.0(2) . . ?
C17 C11 H11 119.5 . . ?
N5 C12 H12 118.4 . . ?
N5 C12 C21 123.2(2) . . ?
C21 C12 H12 118.4 . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C26 119.9(2) . . ?
C26 C13 H13 120.0 . . ?
C4 C14 H14 120.3 . . ?
C20 C14 C4 119.4(2) . . ?
C20 C14 H14 120.3 . . ?
C17 C15 H15 120.5 . . ?
C18 C15 H15 120.5 . . ?
C18 C15 C17 119.0(2) . . ?
C8 C16 H16 119.8 . . ?
C24 C16 C8 120.3(2) . . ?
C24 C16 H16 119.8 . . ?
C11 C17 H17 119.8 . . ?
C15 C17 C11 120.3(2) . . ?
C15 C17 H17 119.8 . . ?
C6 C18 H18 119.2 . . ?
C15 C18 C6 121.6(2) . . ?
C15 C18 H18 119.2 . . ?
C5 C19 H19 120.3 . . ?
C23 C19 C5 119.3(2) . . ?
C23 C19 H19 120.3 . . ?
C14 C20 H20 120.5 . . ?
C21 C20 C14 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
C12 C21 H21 120.7 . . ?
C20 C21 C12 118.7(2) . . ?
C20 C21 H21 120.7 . . ?
C10 C22 H22 120.5 . . ?
C23 C22 C10 118.9(2) . . ?
C23 C22 H22 120.5 . . ?
C19 C23 H23 120.5 . . ?
C22 C23 C19 119.0(2) . . ?
C22 C23 H23 120.5 . . ?
C16 C24 H24 119.6 . . ?
C27 C24 C16 120.7(3) . . ?
C27 C24 H24 119.6 . . ?
N9 C25 H25 117.3 . . ?
O1 C25 N9 125.5(3) . . ?
O1 C25 H25 117.3 . . ?
C13 C26 H26 119.3 . . ?
C27 C26 C13 121.5(3) . . ?
C27 C26 H26 119.3 . . ?
C24 C27 C26 118.8(2) . . ?
C24 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
N9 C28 H28A 109.5 . . ?
N9 C28 H28B 109.5 . . ?
N9 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C29 H29A 109.5 . . ?
N9 C29 H29B 109.5 . . ?
N9 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
Ni1 S1 C1 N4 176.21(15) . . . . ?
Ni1 S1 C1 N3 -5.0(2) . . . . ?
Ni1 S2 C3 N7 -6.18(19) . . . . ?
Ni1 S2 C3 N8 176.20(15) . . . . ?
Ni1 N2 N3 C1 2.5(2) . . . . ?
Ni1 N2 C7 C5 1.3(3) . . . . ?
Ni1 N6 N7 C3 2.5(2) . . . . ?
Ni1 N6 C9 C4 4.5(3) . . . . ?
Ni1 N1 C5 C7 -3.0(2) . . . . ?
Ni1 N1 C5 C19 176.81(18) . . . . ?
Ni1 N1 C10 C22 -176.63(17) . . . . ?
Ni1 N5 C4 C9 -8.7(2) . . . . ?
Ni1 N5 C4 C14 172.80(18) . . . . ?
Ni1 N5 C12 C21 -173.74(18) . . . . ?
N2 N3 C1 S1 2.7(3) . . . . ?
N2 N3 C1 N4 -178.56(18) . . . . ?
N6 N7 C3 S2 3.5(3) . . . . ?
N6 N7 C3 N8 -178.92(17) . . . . ?
N1 C5 C7 N2 1.3(3) . . . . ?
N1 C5 C19 C23 0.3(4) . . . . ?
N1 C10 C22 C23 0.7(4) . . . . ?
N5 C4 C9 N6 3.2(3) . . . . ?
N5 C4 C14 C20 2.3(4) . . . . ?
N5 C12 C21 C20 1.8(4) . . . . ?
N4 C2 C6 C18 -178.1(2) . . . . ?
N4 C2 C11 C17 177.7(2) . . . . ?
N3 N2 C7 C5 -176.57(18) . . . . ?
N7 N6 C9 C4 -176.58(17) . . . . ?
N8 C8 C13 C26 178.6(2) . . . . ?
N8 C8 C16 C24 -177.8(2) . . . . ?
C1 N4 C2 C6 -2.3(4) . . . . ?
C1 N4 C2 C11 179.9(2) . . . . ?
C2 N4 C1 S1 174.30(19) . . . . ?
C2 N4 C1 N3 -4.6(4) . . . . ?
C2 C6 C18 C15 0.6(4) . . . . ?
C2 C11 C17 C15 0.7(4) . . . . ?
C3 N8 C8 C13 -1.1(4) . . . . ?
C3 N8 C8 C16 178.1(2) . . . . ?
C4 N5 C12 C21 0.0(3) . . . . ?
C4 C14 C20 C21 -0.5(4) . . . . ?
C5 N1 C10 C22 -0.7(3) . . . . ?
C5 C19 C23 C22 -0.3(4) . . . . ?
C6 C2 C11 C17 -0.3(4) . . . . ?
C7 N2 N3 C1 -179.86(19) . . . . ?
C7 C5 C19 C23 -179.9(2) . . . . ?
C8 N8 C3 S2 177.38(18) . . . . ?
C8 N8 C3 N7 -0.4(3) . . . . ?
C8 C13 C26 C27 -0.7(4) . . . . ?
C8 C16 C24 C27 -1.2(4) . . . . ?
C9 N6 N7 C3 -176.32(19) . . . . ?
C9 C4 C14 C20 -176.1(2) . . . . ?
C10 N1 C5 C7 -179.59(19) . . . . ?
C10 N1 C5 C19 0.2(3) . . . . ?
C10 C22 C23 C19 -0.2(4) . . . . ?
C11 C2 C6 C18 -0.4(3) . . . . ?
C12 N5 C4 C9 176.5(2) . . . . ?
C12 N5 C4 C14 -2.0(3) . . . . ?
C13 C8 C16 C24 1.4(4) . . . . ?
C13 C26 C27 C24 0.9(4) . . . . ?
C14 C4 C9 N6 -178.3(2) . . . . ?
C14 C20 C21 C12 -1.4(4) . . . . ?
C16 C8 C13 C26 -0.5(4) . . . . ?
C16 C24 C27 C26 0.0(4) . . . . ?
C17 C15 C18 C6 -0.2(4) . . . . ?
C18 C15 C17 C11 -0.4(4) . . . . ?
C19 C5 C7 N2 -178.5(2) . . . . ?
C28 N9 C25 O1 -3.4(5) . . . . ?
C29 N9 C25 O1 178.3(3) . . . . ?

_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 14.270
_oxdiff_exptl_absorpt_empirical_full_min 0.688
####################################################################### 
# 
# 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_acr-22
_database_code_depnum_ccdc_archive 'CCDC 2422632'
loop_
_audit_author_name
_audit_author_address
'Akash Shrivastav'
;Banaras Hindu University
India
;
_audit_update_record             
;
2025-12-11 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-05
_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         
'C62 H52 Cu N8 Ni P2 S2, C H Cl3, N O3, 0.14(O)'
_chemical_formula_sum            'C63 H53 Cl3 Cu N9 Ni O3.14 P2 S2'
_chemical_formula_weight         1341.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni Cu C H N S O '
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'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.9114(2)
_cell_length_b                   17.0586(2)
_cell_length_c                   38.7226(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.2910(10)
_cell_angle_gamma                90
_cell_volume                     13073.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33419
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9610
_cell_measurement_theta_min      2.3020
_cell_oxdiff_angle_alpha         89.9790(7)
_cell_oxdiff_angle_beta          96.3046(6)
_cell_oxdiff_angle_gamma         90.0066(6)
_cell_oxdiff_length_a            19.91429(14)
_cell_oxdiff_length_b            17.05739(14)
_cell_oxdiff_length_c            38.7206(3)
_cell_oxdiff_measurement_reflns_used 33419
_cell_oxdiff_volume              13073.30(18)
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.689
_exptl_absorpt_coefficient_mu    3.357
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
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    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5513
_exptl_crystal_size_max          0.12
_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  0.0372
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            69286
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.135
_diffrn_reflns_theta_min         2.296
_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 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  29.00   0.50    0.76    --  -40.83  87.00  31.00  200
  2  ω    -22.00  71.00   0.50    0.76    --   40.83 -87.00 -86.00  186
  3  ω   -113.00 -12.00   0.50    3.05    --  -82.50  87.00  31.00  202
  4  ω   -153.00 -78.00   0.50    3.05    --  -82.50 -87.00 -86.00  150
  5  ω    100.00 166.00   0.50    3.05    --   96.04  87.00  31.00  132
  6  ω     26.00 127.00   0.50    3.05    --   96.04 -87.00 -86.00  202
  7  ω   -108.00 -21.00   0.50    0.76    --  -40.83 -54.00-150.00  174
  8  ω   -108.00 -21.00   0.50    0.76    --  -40.83 -54.00-150.00  174
  9  ω   -109.00 -28.00   0.50    0.76    --  -40.83 -32.00 -30.00  162
 10  ω   -109.00 -28.00   0.50    0.76    --  -40.83 -32.00 -30.00  162
 11  ω    -31.00  28.00   0.50    0.76    --   40.83 -21.00-150.00  118
 12  ω    -35.00  24.00   0.50    0.76    --   40.83 -11.00-120.00  118
 13  ω    -35.00  24.00   0.50    0.76    --   40.83 -11.00  30.00  118
 14  ω     18.00  78.00   0.50    0.76    --   40.83-104.00 -30.00  120
 15  ω    -31.00  28.00   0.50    0.76    --   40.83 -21.00 -90.00  118
 16  ω    -35.00  24.00   0.50    0.76    --   40.83 -11.00-180.00  118
 17  ω    -47.00 -15.00   0.50    3.05    --  -82.50  42.00 120.00   64
 18  ω   -150.00 -58.00   0.50    3.05    --  -82.50 -68.00   0.00  184
 19  ω   -150.00 -58.00   0.50    3.05    --  -82.50 -68.00   0.00  184
 20  ω    -47.00 -15.00   0.50    3.05    --  -82.50  42.00 -90.00   64
 21  ω     28.00  68.00   0.50    3.05    --   96.04 -59.00   0.00   80
 22  ω     28.00  83.00   0.50    3.05    --   96.04 -68.00   0.00  110
 23  ω     29.00  57.00   0.50    3.05    --   96.04 -50.00  30.00   56
 24  ω     81.00 166.00   0.50    3.05    --   96.04  25.00   0.00  170
 25  ω     27.00 105.00   0.50    3.05    --   96.04 -77.00 -90.00  156
 26  ω     29.00  57.00   0.50    3.05    --   96.04 -50.00 -90.00   56
 27  ω     32.00 110.00   0.50    3.05    --   96.04-117.00 120.00  156
 28  ω     81.00 164.00   0.50    3.05    --   96.04 145.00 -30.00  166
 29  ω     28.00  68.00   0.50    3.05    --   96.04 -59.00 -60.00   80
 30  ω     28.00  83.00   0.50    3.05    --   96.04 -68.00 120.00  110
 31  ω     28.00  68.00   0.50    3.05    --   96.04 -59.00 -30.00   80
 32  ω     29.00  57.00   0.50    3.05    --   96.04 -50.00  90.00   56
 33  ω     28.00  68.00   0.50    3.05    --   96.04 -59.00 -90.00   80
 34  ω     29.00  57.00   0.50    3.05    --   96.04 -50.00 150.00   56
 35  ω     99.00 160.00   0.50    3.05    --   96.04 117.00   0.00  122
 36  ω     28.00  83.00   0.50    3.05    --   96.04 -68.00 150.00  110
 37  ω     99.00 160.00   0.50    3.05    --   96.04 117.00-120.00  122
 38  ω    -78.00   4.00   0.50    0.76    --  -40.83 104.00 150.00  164
 39  ω   -109.00 -14.00   0.50    0.76    --  -40.83 -77.00-180.00  190
 40  ω   -108.00 -17.00   0.50    0.76    --  -40.83 -65.00 -60.00  182
 41  ω     18.00 109.00   0.50    0.76    --   40.83  65.00  90.00  182
 42  ω    -31.00  28.00   0.50    0.76    --   40.83 -21.00 -30.00  118
 43  ω     14.00 110.00   0.50    0.76    --   40.83  77.00 -60.00  192
 44  ω     14.00 110.00   0.50    0.76    --   40.83  77.00  30.00  192
 45  ω     18.00 109.00   0.50    0.76    --   40.83  65.00 120.00  182
 46  ω     14.00 110.00   0.50    0.76    --   40.83  77.00 150.00  192
;
_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      0.0343737000
_diffrn_orient_matrix_UB_12      0.0721916000
_diffrn_orient_matrix_UB_13      0.0181444000
_diffrn_orient_matrix_UB_21      -0.0087930000
_diffrn_orient_matrix_UB_22      -0.0362251000
_diffrn_orient_matrix_UB_23      0.0356773000
_diffrn_orient_matrix_UB_31      0.0692725000
_diffrn_orient_matrix_UB_32      -0.0404125000
_diffrn_orient_matrix_UB_33      0.0004640000
_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                9865
_reflns_number_total             11799
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.105a 64-bit (release 14-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_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         0.747
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11799
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+18.4200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1406
_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. Rigid bond restraints
 N3, N2, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: Cl(0.5) Cl1(0.5) H63A(0.5) H63(0.5) Cl2(0.5) Cl3(0.5) O9(0.09)
 O24(0.05)
4.a Ternary CH refined with riding coordinates:
 C63(H63A), C63(H63)
4.b Aromatic/amide H refined with riding coordinates:
 N8(H8), N4(H4), C6(H6), C8(H8A), C11(H11), C13(H13), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
  C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.37771(2) 0.34290(2) 0.64376(2) 0.05334(13) Uani 1 1 d . . . . .
Ni1 Ni 0.27803(2) 0.44176(3) 0.58644(2) 0.05061(14) Uani 1 1 d . . . . .
S2 S 0.39459(3) 0.38838(4) 0.58756(2) 0.05291(17) Uani 1 1 d . . . . .
S1 S 0.26027(3) 0.38025(5) 0.64221(2) 0.05921(19) Uani 1 1 d . . . . .
P2 P 0.35823(4) 0.21319(5) 0.65335(2) 0.05548(19) Uani 1 1 d . . . . .
P1 P 0.46598(3) 0.39993(5) 0.67758(2) 0.05362(19) Uani 1 1 d . . . . .
Cl07 Cl 0.29331(11) -0.16169(11) 0.62035(5) 0.1589(7) Uani 1 1 d . . . . .
N2 N 0.27677(10) 0.53618(14) 0.61819(6) 0.0492(5) Uani 1 1 d . U . . .
N6 N 0.26210(11) 0.35070(15) 0.55312(6) 0.0542(6) Uani 1 1 d . . . . .
N1 N 0.30390(11) 0.53144(15) 0.55321(6) 0.0536(6) Uani 1 1 d . . . . .
N7 N 0.30909(12) 0.29889(15) 0.54327(6) 0.0588(6) Uani 1 1 d . . . . .
N5 N 0.17172(11) 0.45117(15) 0.57135(6) 0.0545(6) Uani 1 1 d . . . . .
N8 N 0.42028(14) 0.26499(17) 0.54908(7) 0.0696(7) Uani 1 1 d . . . . .
H8 H 0.460664 0.277115 0.557582 0.083 Uiso 1 1 calc R U . . .
N3 N 0.25872(12) 0.53671(17) 0.65121(7) 0.0630(6) Uani 1 1 d . U . . .
Cl Cl 0.2066(6) -0.0328(7) 0.5918(5) 0.315(9) Uani 0.5 1 d . . P A -1
Cl1 Cl 0.2925(5) -0.1083(4) 0.5531(2) 0.179(3) Uani 0.5 1 d . . P A -1
N4 N 0.23331(13) 0.45880(18) 0.69629(7) 0.0682(7) Uani 1 1 d . . . . .
H4 H 0.226226 0.411088 0.702085 0.082 Uiso 1 1 calc R U . . .
C1 C 0.14965(14) 0.3923(2) 0.54949(8) 0.0592(7) Uani 1 1 d . . . . .
C2 C 0.53662(14) 0.33098(19) 0.67962(8) 0.0592(7) Uani 1 1 d . . . . .
C3 C 0.49487(13) 0.49121(18) 0.65965(8) 0.0548(7) Uani 1 1 d . . . . .
C4 C 0.22443(15) 0.5144(2) 0.72198(8) 0.0675(9) Uani 1 1 d . U . . .
C5 C 0.30247(14) 0.60315(19) 0.56700(8) 0.0580(7) Uani 1 1 d . U . . .
C6 C 0.20057(15) 0.33897(19) 0.54010(8) 0.0602(7) Uani 1 1 d . . . . .
H6 H 0.189424 0.297294 0.525072 0.072 Uiso 1 1 calc R U . . .
C7 C 0.37196(16) 0.1998(2) 0.70038(9) 0.0643(8) Uani 1 1 d . . . . .
C8 C 0.28344(15) 0.6040(2) 0.60363(9) 0.0655(8) Uani 1 1 d . U . . .
H8A H 0.276806 0.650647 0.615222 0.079 Uiso 1 1 calc R U . . .
C9 C 0.37038(15) 0.31229(18) 0.55817(7) 0.0558(7) Uani 1 1 d . . . . .
C10 C 0.46253(14) 0.42935(19) 0.72289(8) 0.0585(7) Uani 1 1 d . . . . .
N9 N 0.61305(19) 0.2765(2) 0.56444(10) 0.0903(10) Uani 1 1 d . . . . .
C11 C 0.56119(14) 0.5183(2) 0.66370(8) 0.0621(8) Uani 1 1 d . . . . .
H11 H 0.594981 0.487546 0.675347 0.075 Uiso 1 1 calc R U . . .
C12 C 0.40795(16) 0.13835(19) 0.63497(9) 0.0632(8) Uani 1 1 d . . . . .
O3 O 0.66875(16) 0.3015(2) 0.57272(11) 0.1259(12) Uani 1 1 d . . . . .
C13 C 0.57994(16) 0.3289(2) 0.65383(10) 0.0713(9) Uani 1 1 d . . . . .
H13 H 0.576625 0.366782 0.636472 0.086 Uiso 1 1 calc R U . . .
C14 C 0.25170(14) 0.4681(2) 0.66296(8) 0.0609(8) Uani 1 1 d . . . . .
C15 C 0.32500(15) 0.5243(2) 0.52168(8) 0.0620(8) Uani 1 1 d . . . . .
H15 H 0.327135 0.474449 0.512124 0.074 Uiso 1 1 calc R U . . .
C16 C 0.12709(14) 0.5029(2) 0.58030(8) 0.0633(8) Uani 1 1 d . . . . .
H16 H 0.142004 0.543093 0.595487 0.076 Uiso 1 1 calc R U . . .
C17 C 0.51740(17) 0.4260(2) 0.74814(9) 0.0705(9) Uani 1 1 d . . . . .
H17 H 0.558286 0.405614 0.742734 0.085 Uiso 1 1 calc R U . . .
C18 C 0.27077(16) 0.18239(19) 0.64106(8) 0.0604(7) Uani 1 1 d . . . . .
C19 C 0.57730(16) 0.5900(2) 0.65068(9) 0.0682(8) Uani 1 1 d . . . . .
H19 H 0.622005 0.606813 0.653352 0.082 Uiso 1 1 calc R U . . .
C20 C 0.34363(18) 0.5874(2) 0.50284(9) 0.0739(9) Uani 1 1 d . . . . .
H20 H 0.358380 0.580718 0.481061 0.089 Uiso 1 1 calc R U . . .
C21 C 0.52873(18) 0.6369(2) 0.63391(11) 0.0771(10) Uani 1 1 d . . . . .
H21 H 0.540068 0.685602 0.625403 0.093 Uiso 1 1 calc R U . . .
C22 C 0.46900(18) 0.1586(2) 0.62414(10) 0.0769(10) Uani 1 1 d . . . . .
H22 H 0.483808 0.210219 0.626513 0.092 Uiso 1 1 calc R U . . .
C23 C 0.2227(2) 0.5940(2) 0.71878(11) 0.0806(10) Uani 1 1 d . U . . .
H23 H 0.228316 0.616529 0.697415 0.097 Uiso 1 1 calc R U . . .
C24 C 0.4140(2) 0.1975(2) 0.52712(9) 0.0757(10) Uani 1 1 d . . . . .
C25 C 0.08200(16) 0.3857(3) 0.53633(10) 0.0793(10) Uani 1 1 d . . . . .
H25 H 0.067557 0.345106 0.521295 0.095 Uiso 1 1 calc R U . . .
C26 C 0.31922(19) 0.6684(2) 0.54975(10) 0.0753(9) Uani 1 1 d . . . . .
H26 H 0.316753 0.717526 0.559915 0.090 Uiso 1 1 calc R U . . .
O1 O 0.56343(17) 0.3155(2) 0.56072(13) 0.1436(16) Uani 1 1 d . . . . .
C27 C 0.41469(19) 0.1436(2) 0.71651(10) 0.0780(10) Uani 1 1 d . . . . .
H27 H 0.434039 0.105777 0.703405 0.094 Uiso 1 1 calc R U . . .
C28 C 0.3397(2) 0.6613(2) 0.51736(11) 0.0816(10) Uani 1 1 d . . . . .
H28 H 0.350943 0.705566 0.505197 0.098 Uiso 1 1 calc R U . . .
C29 C 0.5116(2) 0.4528(3) 0.78125(10) 0.0831(11) Uani 1 1 d . . . . .
H29 H 0.548557 0.449492 0.798076 0.100 Uiso 1 1 calc R U . . .
C30 C 0.40318(17) 0.4612(3) 0.73189(10) 0.0816(11) Uani 1 1 d . . . . .
H30 H 0.365712 0.464031 0.715338 0.098 Uiso 1 1 calc R U . . .
C31 C 0.05880(16) 0.4997(2) 0.56790(10) 0.0755(10) Uani 1 1 d . . . . .
H31 H 0.028880 0.537339 0.574498 0.091 Uiso 1 1 calc R U . . .
C32 C 0.54125(18) 0.2731(2) 0.70478(10) 0.0738(9) Uani 1 1 d . . . . .
H32 H 0.511765 0.273602 0.721823 0.089 Uiso 1 1 calc R U . . .
C33 C 0.2136(2) 0.4814(3) 0.75515(10) 0.0845(11) Uani 1 1 d . . . . .
H33 H 0.212048 0.427464 0.758365 0.101 Uiso 1 1 calc R U . . .
C34 C 0.62843(19) 0.2698(3) 0.65404(12) 0.0870(12) Uani 1 1 d . . . . .
H34 H 0.657833 0.268688 0.636964 0.104 Uiso 1 1 calc R U . . .
C35 C 0.3869(2) 0.0604(2) 0.63076(13) 0.0899(12) Uani 1 1 d . . . . .
H35 H 0.345698 0.045120 0.637836 0.108 Uiso 1 1 calc R U . . .
C36 C 0.24568(19) 0.1891(3) 0.60655(10) 0.0837(11) Uani 1 1 d . . . . .
H36 H 0.274051 0.205622 0.590445 0.100 Uiso 1 1 calc R U . . .
C37 C 0.22724(19) 0.1578(3) 0.66423(10) 0.0824(11) Uani 1 1 d . . . . .
H37 H 0.243020 0.152462 0.687624 0.099 Uiso 1 1 calc R U . . .
C38 C 0.44665(16) 0.5389(2) 0.64225(11) 0.0778(10) Uani 1 1 d . . . . .
H38 H 0.402052 0.521864 0.638843 0.093 Uiso 1 1 calc R U . . .
C39 C 0.3440(2) 0.2545(3) 0.72073(10) 0.0884(11) Uani 1 1 d . . . . .
H39 H 0.315286 0.292731 0.710254 0.106 Uiso 1 1 calc R U . . .
C40 C 0.4526(2) 0.4841(3) 0.78978(10) 0.0864(11) Uani 1 1 d . . . . .
H40 H 0.449253 0.501903 0.812228 0.104 Uiso 1 1 calc R U . . .
C41 C 0.2056(2) 0.5320(3) 0.78180(11) 0.0910(12) Uani 1 1 d . . . . .
H41 H 0.199906 0.512070 0.803642 0.109 Uiso 1 1 calc R U . . .
C42 C 0.3984(2) 0.4890(3) 0.76500(11) 0.0947(13) Uani 1 1 d . . . . .
H42 H 0.358150 0.511074 0.770445 0.114 Uiso 1 1 calc R U . . .
C43 C 0.03668(17) 0.4408(3) 0.54602(11) 0.0849(11) Uani 1 1 d . . . . .
H43 H -0.008791 0.437418 0.537578 0.102 Uiso 1 1 calc R U . . .
C44 C 0.1787(2) 0.1715(3) 0.59549(13) 0.0991(14) Uani 1 1 d . . . . .
H44 H 0.162726 0.175056 0.572064 0.119 Uiso 1 1 calc R U . . .
C45 C 0.2057(2) 0.6107(3) 0.77698(12) 0.0965(13) Uani 1 1 d . . . . .
H45 H 0.200641 0.643907 0.795579 0.116 Uiso 1 1 calc R U . . .
C46 C 0.5894(2) 0.2142(2) 0.70488(13) 0.0911(12) Uani 1 1 d . . . . .
H46 H 0.592625 0.175640 0.721951 0.109 Uiso 1 1 calc R U . . .
C47 C 0.2131(2) 0.6410(3) 0.74606(13) 0.1017(14) Uani 1 1 d . . . . .
H47 H 0.211610 0.695128 0.743045 0.122 Uiso 1 1 calc R U . . .
C48 C 0.6328(2) 0.2137(3) 0.67917(14) 0.0983(14) Uani 1 1 d . . . . .
H48 H 0.665224 0.174549 0.679118 0.118 Uiso 1 1 calc R U . . .
C49 C 0.4871(3) 0.0284(3) 0.60560(14) 0.1094(16) Uani 1 1 d . . . . .
H49 H 0.513364 -0.008318 0.595476 0.131 Uiso 1 1 calc R U . . .
C50 C 0.4284(3) 0.1443(3) 0.75262(13) 0.1030(15) Uani 1 1 d . . . . .
H50 H 0.457510 0.106948 0.763516 0.124 Uiso 1 1 calc R U . . .
C51 C 0.46300(19) 0.6116(2) 0.62973(13) 0.0949(14) Uani 1 1 d . . . . .
H51 H 0.429416 0.643249 0.618475 0.114 Uiso 1 1 calc R U . . .
C52 C 0.4262(3) 0.0066(3) 0.61636(15) 0.1138(16) Uani 1 1 d . . . . .
H52 H 0.411804 -0.045161 0.613821 0.137 Uiso 1 1 calc R U . . .
C53 C 0.5089(2) 0.1039(3) 0.60980(13) 0.0984(13) Uani 1 1 d . . . . .
H53 H 0.550461 0.118562 0.603013 0.118 Uiso 1 1 calc R U . . .
C54 C 0.4002(3) 0.1980(3) 0.77190(12) 0.1140(17) Uani 1 1 d . . . . .
H54 H 0.409550 0.197401 0.795962 0.137 Uiso 1 1 calc R U . . .
C55 C 0.1368(2) 0.1490(3) 0.61887(15) 0.1021(14) Uani 1 1 d . . . . .
H55 H 0.091589 0.139004 0.611589 0.123 Uiso 1 1 calc R U . . .
O2 O 0.6085(3) 0.2070(3) 0.55875(18) 0.201(3) Uani 1 1 d . . . . .
C56 C 0.1606(2) 0.1411(3) 0.65313(14) 0.1057(15) Uani 1 1 d . . . . .
H56 H 0.131846 0.124318 0.669003 0.127 Uiso 1 1 calc R U . . .
C57 C 0.3593(3) 0.1500(3) 0.52276(14) 0.1061(15) Uani 1 1 d . . . . .
H57 H 0.321569 0.161700 0.534019 0.127 Uiso 1 1 calc R U . . .
C58 C 0.3579(3) 0.2535(3) 0.75634(11) 0.1131(17) Uani 1 1 d . . . . .
H58 H 0.338439 0.290564 0.769763 0.136 Uiso 1 1 calc R U . . .
C59 C 0.4696(2) 0.1795(3) 0.51023(13) 0.1102(17) Uani 1 1 d . . . . .
H59 H 0.507548 0.211551 0.512814 0.132 Uiso 1 1 calc R U . . .
C60 C 0.3587(3) 0.0837(3) 0.50157(17) 0.130(2) Uani 1 1 d . . . . .
H60 H 0.320390 0.052157 0.498671 0.156 Uiso 1 1 calc R U . . .
C61 C 0.4127(4) 0.0651(4) 0.48534(16) 0.133(2) Uani 1 1 d . . . . .
H61 H 0.412329 0.020296 0.471612 0.160 Uiso 1 1 calc R U . . .
C62 C 0.4684(3) 0.1128(4) 0.48923(16) 0.141(2) Uani 1 1 d . . . . .
H62 H 0.505775 0.100702 0.477790 0.169 Uiso 1 1 calc R U . . .
C63 C 0.2384(4) -0.1201(4) 0.5874(2) 0.146(2) Uani 1 1 d . . . . .
H63A H 0.202113 -0.158098 0.581355 0.175 Uiso 0.5 1 calc R U P A 1
H63 H 0.202089 -0.157221 0.580044 0.175 Uiso 0.5 1 calc R U P A -1
Cl2 Cl 0.2025(4) -0.0400(5) 0.6087(3) 0.198(4) Uani 0.5 1 d . . P A 1
Cl3 Cl 0.2670(8) -0.0943(8) 0.5518(3) 0.320(8) Uani 0.5 1 d . . P A 1
O9 O 0.132(4) 0.809(3) 0.812(2) 0.22(3) Uani 0.09 1 d . . P B 1
O24 O 0.062(8) 0.718(7) 0.831(3) 0.24(7) Uani 0.05 1 d . . P C -1


_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 S2 2.3688(8) . ?
Cu1 S1 2.4182(8) . ?
Cu1 P2 2.2839(9) . ?
Cu1 P1 2.2903(8) . ?
Ni1 S2 2.4892(8) . ?
Ni1 S1 2.4611(9) . ?
Ni1 N2 2.028(2) . ?
Ni1 N6 2.022(2) . ?
Ni1 N1 2.099(3) . ?
Ni1 N5 2.139(2) . ?
S2 C9 1.758(3) . ?
S1 C14 1.717(4) . ?
P2 C7 1.826(3) . ?
P2 C12 1.809(3) . ?
P2 C18 1.831(3) . ?
P1 C2 1.829(3) . ?
P1 C3 1.823(3) . ?
P1 C10 1.833(3) . ?
Cl07 C63 1.736(7) . ?
N2 N3 1.366(3) . ?
N2 C8 1.300(4) . ?
N6 N7 1.371(3) . ?
N6 C6 1.288(4) . ?
N1 C5 1.336(4) . ?
N1 C15 1.340(4) . ?
N7 C9 1.312(4) . ?
N5 C1 1.356(4) . ?
N5 C16 1.326(4) . ?
N8 H8 0.8600 . ?
N8 C9 1.356(4) . ?
N8 C24 1.429(5) . ?
N3 C14 1.269(4) . ?
Cl C63 1.635(13) . ?
Cl Cl2 0.68(3) . ?
Cl Cl3 2.31(2) . ?
Cl1 C63 1.812(13) . ?
Cl1 Cl3 0.56(2) . ?
N4 H4 0.8600 . ?
N4 C4 1.399(4) . ?
N4 C14 1.389(4) . ?
C1 C6 1.438(4) . ?
C1 C25 1.391(4) . ?
C2 C13 1.390(5) . ?
C2 C32 1.383(5) . ?
C3 C11 1.392(4) . ?
C3 C38 1.377(4) . ?
C4 C23 1.364(6) . ?
C4 C33 1.440(5) . ?
C5 C8 1.508(5) . ?
C5 C26 1.358(5) . ?
C6 H6 0.9300 . ?
C7 C27 1.385(5) . ?
C7 C39 1.378(5) . ?
C8 H8A 0.9300 . ?
C10 C17 1.385(4) . ?
C10 C30 1.380(5) . ?
N9 O3 1.199(4) . ?
N9 O1 1.187(5) . ?
N9 O2 1.207(5) . ?
C11 H11 0.9300 . ?
C11 C19 1.375(5) . ?
C12 C22 1.373(5) . ?
C12 C35 1.398(5) . ?
C13 H13 0.9300 . ?
C13 C34 1.395(5) . ?
C15 H15 0.9300 . ?
C15 C20 1.374(5) . ?
C16 H16 0.9300 . ?
C16 C31 1.393(4) . ?
C17 H17 0.9300 . ?
C17 C29 1.378(5) . ?
C18 C36 1.379(5) . ?
C18 C37 1.379(5) . ?
C19 H19 0.9300 . ?
C19 C21 1.364(5) . ?
C20 H20 0.9300 . ?
C20 C28 1.386(6) . ?
C21 H21 0.9300 . ?
C21 C51 1.371(5) . ?
C22 H22 0.9300 . ?
C22 C53 1.380(5) . ?
C23 H23 0.9300 . ?
C23 C47 1.357(6) . ?
C24 C57 1.354(6) . ?
C24 C59 1.380(6) . ?
C25 H25 0.9300 . ?
C25 C43 1.383(6) . ?
C26 H26 0.9300 . ?
C26 C28 1.366(5) . ?
C27 H27 0.9300 . ?
C27 C50 1.395(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C40 1.364(6) . ?
C30 H30 0.9300 . ?
C30 C42 1.380(5) . ?
C31 H31 0.9300 . ?
C31 C43 1.357(6) . ?
C32 H32 0.9300 . ?
C32 C46 1.389(5) . ?
C33 H33 0.9300 . ?
C33 C41 1.368(6) . ?
C34 H34 0.9300 . ?
C34 C48 1.360(6) . ?
C35 H35 0.9300 . ?
C35 C52 1.365(6) . ?
C36 H36 0.9300 . ?
C36 C44 1.388(5) . ?
C37 H37 0.9300 . ?
C37 C56 1.379(6) . ?
C38 H38 0.9300 . ?
C38 C51 1.383(5) . ?
C39 H39 0.9300 . ?
C39 C58 1.377(6) . ?
C40 H40 0.9300 . ?
C40 C42 1.366(6) . ?
C41 H41 0.9300 . ?
C41 C45 1.355(7) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C55 1.352(6) . ?
C45 H45 0.9300 . ?
C45 C47 1.327(7) . ?
C46 H46 0.9300 . ?
C46 C48 1.387(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C49 C52 1.375(7) . ?
C49 C53 1.363(7) . ?
C50 H50 0.9300 . ?
C50 C54 1.344(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C54 C58 1.362(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.366(7) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C57 C60 1.396(7) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C59 C62 1.397(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.342(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.371(9) . ?
C62 H62 0.9300 . ?
C63 H63A 0.9800 . ?
C63 H63 0.9800 . ?
C63 Cl2 1.786(11) . ?
C63 Cl3 1.611(15) . ?

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 S1 97.19(3) . . ?
P2 Cu1 S2 120.69(3) . . ?
P2 Cu1 S1 94.49(3) . . ?
P2 Cu1 P1 116.87(3) . . ?
P1 Cu1 S2 102.06(3) . . ?
P1 Cu1 S1 125.57(3) . . ?
S1 Ni1 S2 92.99(3) . . ?
N2 Ni1 S2 110.70(6) . . ?
N2 Ni1 S1 78.12(7) . . ?
N2 Ni1 N1 79.22(10) . . ?
N2 Ni1 N5 91.63(9) . . ?
N6 Ni1 S2 79.09(7) . . ?
N6 Ni1 S1 101.82(8) . . ?
N6 Ni1 N2 170.21(9) . . ?
N6 Ni1 N1 101.57(10) . . ?
N6 Ni1 N5 78.58(10) . . ?
N1 Ni1 S2 89.21(6) . . ?
N1 Ni1 S1 156.51(7) . . ?
N1 Ni1 N5 94.58(9) . . ?
N5 Ni1 S2 157.66(7) . . ?
N5 Ni1 S1 92.21(7) . . ?
Cu1 S2 Ni1 84.83(3) . . ?
C9 S2 Cu1 107.24(10) . . ?
C9 S2 Ni1 94.00(10) . . ?
Cu1 S1 Ni1 84.41(3) . . ?
C14 S1 Cu1 111.32(10) . . ?
C14 S1 Ni1 93.99(12) . . ?
C7 P2 Cu1 105.89(11) . . ?
C7 P2 C18 104.92(15) . . ?
C12 P2 Cu1 120.65(11) . . ?
C12 P2 C7 106.01(16) . . ?
C12 P2 C18 103.95(15) . . ?
C18 P2 Cu1 114.16(11) . . ?
C2 P1 Cu1 106.85(10) . . ?
C2 P1 C10 104.13(14) . . ?
C3 P1 Cu1 113.54(9) . . ?
C3 P1 C2 107.00(14) . . ?
C3 P1 C10 100.19(14) . . ?
C10 P1 Cu1 123.82(10) . . ?
N3 N2 Ni1 126.5(2) . . ?
C8 N2 Ni1 115.8(2) . . ?
C8 N2 N3 116.7(3) . . ?
N7 N6 Ni1 127.49(18) . . ?
C6 N6 Ni1 116.4(2) . . ?
C6 N6 N7 116.1(3) . . ?
C5 N1 Ni1 113.9(2) . . ?
C5 N1 C15 118.1(3) . . ?
C15 N1 Ni1 127.9(2) . . ?
C9 N7 N6 113.3(2) . . ?
C1 N5 Ni1 111.00(19) . . ?
C16 N5 Ni1 130.6(2) . . ?
C16 N5 C1 118.4(3) . . ?
C9 N8 H8 116.0 . . ?
C9 N8 C24 128.0(3) . . ?
C24 N8 H8 116.0 . . ?
C14 N3 N2 112.3(3) . . ?
C63 Cl Cl3 44.1(5) . . ?
Cl2 Cl C63 91.4(19) . . ?
Cl2 Cl Cl3 134(2) . . ?
Cl3 Cl1 C63 60(2) . . ?
C4 N4 H4 114.7 . . ?
C14 N4 H4 114.7 . . ?
C14 N4 C4 130.6(3) . . ?
N5 C1 C6 115.9(2) . . ?
N5 C1 C25 121.5(3) . . ?
C25 C1 C6 122.5(3) . . ?
C13 C2 P1 121.4(3) . . ?
C32 C2 P1 118.8(3) . . ?
C32 C2 C13 119.3(3) . . ?
C11 C3 P1 125.2(2) . . ?
C38 C3 P1 117.3(2) . . ?
C38 C3 C11 117.4(3) . . ?
N4 C4 C33 114.4(4) . . ?
C23 C4 N4 127.9(4) . . ?
C23 C4 C33 117.7(3) . . ?
N1 C5 C8 113.8(3) . . ?
N1 C5 C26 122.4(3) . . ?
C26 C5 C8 123.7(3) . . ?
N6 C6 C1 118.0(3) . . ?
N6 C6 H6 121.0 . . ?
C1 C6 H6 121.0 . . ?
C27 C7 P2 123.6(3) . . ?
C39 C7 P2 117.4(3) . . ?
C39 C7 C27 118.6(3) . . ?
N2 C8 C5 116.6(3) . . ?
N2 C8 H8A 121.7 . . ?
C5 C8 H8A 121.7 . . ?
N7 C9 S2 126.1(2) . . ?
N7 C9 N8 117.1(3) . . ?
N8 C9 S2 116.8(2) . . ?
C17 C10 P1 123.7(3) . . ?
C30 C10 P1 118.2(2) . . ?
C30 C10 C17 118.0(3) . . ?
O3 N9 O2 116.6(5) . . ?
O1 N9 O3 124.5(4) . . ?
O1 N9 O2 118.9(4) . . ?
C3 C11 H11 119.6 . . ?
C19 C11 C3 120.7(3) . . ?
C19 C11 H11 119.6 . . ?
C22 C12 P2 118.9(3) . . ?
C22 C12 C35 117.9(3) . . ?
C35 C12 P2 123.2(3) . . ?
C2 C13 H13 120.1 . . ?
C2 C13 C34 119.9(4) . . ?
C34 C13 H13 120.1 . . ?
N3 C14 S1 128.1(3) . . ?
N3 C14 N4 119.3(3) . . ?
N4 C14 S1 112.6(3) . . ?
N1 C15 H15 118.6 . . ?
N1 C15 C20 122.8(3) . . ?
C20 C15 H15 118.6 . . ?
N5 C16 H16 118.6 . . ?
N5 C16 C31 122.8(3) . . ?
C31 C16 H16 118.6 . . ?
C10 C17 H17 119.9 . . ?
C29 C17 C10 120.2(3) . . ?
C29 C17 H17 119.9 . . ?
C36 C18 P2 117.5(3) . . ?
C36 C18 C37 118.0(3) . . ?
C37 C18 P2 124.4(3) . . ?
C11 C19 H19 119.5 . . ?
C21 C19 C11 121.0(3) . . ?
C21 C19 H19 119.5 . . ?
C15 C20 H20 121.1 . . ?
C15 C20 C28 117.8(3) . . ?
C28 C20 H20 121.1 . . ?
C19 C21 H21 120.4 . . ?
C19 C21 C51 119.3(3) . . ?
C51 C21 H21 120.4 . . ?
C12 C22 H22 119.3 . . ?
C12 C22 C53 121.4(4) . . ?
C53 C22 H22 119.3 . . ?
C4 C23 H23 119.2 . . ?
C47 C23 C4 121.5(4) . . ?
C47 C23 H23 119.2 . . ?
C57 C24 N8 124.9(4) . . ?
C57 C24 C59 119.0(4) . . ?
C59 C24 N8 116.1(4) . . ?
C1 C25 H25 120.6 . . ?
C43 C25 C1 118.7(4) . . ?
C43 C25 H25 120.6 . . ?
C5 C26 H26 120.2 . . ?
C5 C26 C28 119.6(4) . . ?
C28 C26 H26 120.2 . . ?
C7 C27 H27 120.3 . . ?
C7 C27 C50 119.3(4) . . ?
C50 C27 H27 120.3 . . ?
C20 C28 H28 120.4 . . ?
C26 C28 C20 119.2(4) . . ?
C26 C28 H28 120.4 . . ?
C17 C29 H29 119.4 . . ?
C40 C29 C17 121.2(3) . . ?
C40 C29 H29 119.4 . . ?
C10 C30 H30 119.4 . . ?
C42 C30 C10 121.2(3) . . ?
C42 C30 H30 119.4 . . ?
C16 C31 H31 120.6 . . ?
C43 C31 C16 118.8(3) . . ?
C43 C31 H31 120.6 . . ?
C2 C32 H32 119.6 . . ?
C2 C32 C46 120.7(4) . . ?
C46 C32 H32 119.6 . . ?
C4 C33 H33 121.0 . . ?
C41 C33 C4 117.9(4) . . ?
C41 C33 H33 121.0 . . ?
C13 C34 H34 120.0 . . ?
C48 C34 C13 120.1(4) . . ?
C48 C34 H34 120.0 . . ?
C12 C35 H35 119.7 . . ?
C52 C35 C12 120.6(4) . . ?
C52 C35 H35 119.7 . . ?
C18 C36 H36 119.5 . . ?
C18 C36 C44 121.0(4) . . ?
C44 C36 H36 119.5 . . ?
C18 C37 H37 119.6 . . ?
C56 C37 C18 120.8(4) . . ?
C56 C37 H37 119.6 . . ?
C3 C38 H38 119.2 . . ?
C3 C38 C51 121.5(3) . . ?
C51 C38 H38 119.2 . . ?
C7 C39 H39 119.5 . . ?
C58 C39 C7 121.0(4) . . ?
C58 C39 H39 119.5 . . ?
C29 C40 H40 120.4 . . ?
C29 C40 C42 119.3(4) . . ?
C42 C40 H40 120.4 . . ?
C33 C41 H41 119.4 . . ?
C45 C41 C33 121.3(4) . . ?
C45 C41 H41 119.4 . . ?
C30 C42 H42 119.9 . . ?
C40 C42 C30 120.1(4) . . ?
C40 C42 H42 119.9 . . ?
C25 C43 H43 120.1 . . ?
C31 C43 C25 119.7(3) . . ?
C31 C43 H43 120.1 . . ?
C36 C44 H44 120.1 . . ?
C55 C44 C36 119.8(4) . . ?
C55 C44 H44 120.1 . . ?
C41 C45 H45 119.6 . . ?
C47 C45 C41 120.8(5) . . ?
C47 C45 H45 119.6 . . ?
C32 C46 H46 120.4 . . ?
C48 C46 C32 119.1(4) . . ?
C48 C46 H46 120.4 . . ?
C23 C47 H47 119.6 . . ?
C45 C47 C23 120.7(5) . . ?
C45 C47 H47 119.6 . . ?
C34 C48 C46 120.9(4) . . ?
C34 C48 H48 119.5 . . ?
C46 C48 H48 119.5 . . ?
C52 C49 H49 120.0 . . ?
C53 C49 H49 120.0 . . ?
C53 C49 C52 119.9(4) . . ?
C27 C50 H50 119.5 . . ?
C54 C50 C27 120.9(4) . . ?
C54 C50 H50 119.5 . . ?
C21 C51 C38 120.0(3) . . ?
C21 C51 H51 120.0 . . ?
C38 C51 H51 120.0 . . ?
C35 C52 C49 120.4(4) . . ?
C35 C52 H52 119.8 . . ?
C49 C52 H52 119.8 . . ?
C22 C53 H53 120.1 . . ?
C49 C53 C22 119.8(4) . . ?
C49 C53 H53 120.1 . . ?
C50 C54 H54 119.9 . . ?
C50 C54 C58 120.3(4) . . ?
C58 C54 H54 119.9 . . ?
C44 C55 H55 119.8 . . ?
C44 C55 C56 120.3(4) . . ?
C56 C55 H55 119.8 . . ?
C37 C56 H56 119.9 . . ?
C55 C56 C37 120.1(4) . . ?
C55 C56 H56 119.9 . . ?
C24 C57 H57 119.6 . . ?
C24 C57 C60 120.8(5) . . ?
C60 C57 H57 119.6 . . ?
C39 C58 H58 120.0 . . ?
C54 C58 C39 119.9(5) . . ?
C54 C58 H58 120.0 . . ?
C24 C59 H59 120.2 . . ?
C24 C59 C62 119.6(5) . . ?
C62 C59 H59 120.2 . . ?
C57 C60 H60 119.6 . . ?
C61 C60 C57 120.8(6) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 120.4 . . ?
C60 C61 C62 119.2(5) . . ?
C62 C61 H61 120.4 . . ?
C59 C62 H62 119.7 . . ?
C61 C62 C59 120.6(5) . . ?
C61 C62 H62 119.7 . . ?
Cl07 C63 Cl1 102.0(5) . . ?
Cl07 C63 H63A 107.2 . . ?
Cl07 C63 H63 109.6 . . ?
Cl07 C63 Cl2 103.0(6) . . ?
Cl C63 Cl07 121.1(7) . . ?
Cl C63 Cl1 104.0(8) . . ?
Cl C63 H63A 110.0 . . ?
Cl C63 H63 109.6 . . ?
Cl C63 Cl2 22.4(10) . . ?
Cl1 C63 H63A 112.3 . . ?
Cl1 C63 H63 109.6 . . ?
H63A C63 H63 3.1 . . ?
Cl2 C63 Cl1 123.6(5) . . ?
Cl2 C63 H63A 107.2 . . ?
Cl2 C63 H63 108.0 . . ?
Cl3 C63 Cl07 119.2(7) . . ?
Cl3 C63 Cl 90.9(9) . . ?
Cl3 C63 Cl1 17.5(7) . . ?
Cl3 C63 H63A 107.2 . . ?
Cl3 C63 H63 104.2 . . ?
Cl3 C63 Cl2 112.5(8) . . ?
Cl Cl2 C63 66.2(15) . . ?
Cl1 Cl3 Cl 132(3) . . ?
Cl1 Cl3 C63 102(2) . . ?
C63 Cl3 Cl 45.0(6) . . ?

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 C9 N7 86.6(3) . . . . ?
Cu1 S2 C9 N8 -96.2(2) . . . . ?
Cu1 S1 C14 N3 80.9(3) . . . . ?
Cu1 S1 C14 N4 -100.7(2) . . . . ?
Cu1 P2 C7 C27 -127.4(3) . . . . ?
Cu1 P2 C7 C39 45.1(3) . . . . ?
Cu1 P2 C12 C22 19.0(3) . . . . ?
Cu1 P2 C12 C35 -160.2(3) . . . . ?
Cu1 P2 C18 C36 62.3(3) . . . . ?
Cu1 P2 C18 C37 -113.4(3) . . . . ?
Cu1 P1 C2 C13 84.7(3) . . . . ?
Cu1 P1 C2 C32 -86.4(3) . . . . ?
Cu1 P1 C3 C11 -147.9(2) . . . . ?
Cu1 P1 C3 C38 35.6(3) . . . . ?
Cu1 P1 C10 C17 146.1(3) . . . . ?
Cu1 P1 C10 C30 -38.1(3) . . . . ?
Ni1 S2 C9 N7 0.7(3) . . . . ?
Ni1 S2 C9 N8 178.0(2) . . . . ?
Ni1 S1 C14 N3 -4.7(3) . . . . ?
Ni1 S1 C14 N4 173.75(19) . . . . ?
Ni1 N2 N3 C14 10.0(3) . . . . ?
Ni1 N2 C8 C5 -9.7(3) . . . . ?
Ni1 N6 N7 C9 0.6(4) . . . . ?
Ni1 N6 C6 C1 1.7(4) . . . . ?
Ni1 N1 C5 C8 0.7(3) . . . . ?
Ni1 N1 C5 C26 178.4(3) . . . . ?
Ni1 N1 C15 C20 -176.8(2) . . . . ?
Ni1 N5 C1 C6 -2.2(3) . . . . ?
Ni1 N5 C1 C25 179.6(3) . . . . ?
Ni1 N5 C16 C31 -179.6(2) . . . . ?
P2 C7 C27 C50 172.0(3) . . . . ?
P2 C7 C39 C58 -173.0(4) . . . . ?
P2 C12 C22 C53 -179.7(3) . . . . ?
P2 C12 C35 C52 179.3(4) . . . . ?
P2 C18 C36 C44 -176.1(4) . . . . ?
P2 C18 C37 C56 175.2(4) . . . . ?
P1 C2 C13 C34 -172.6(3) . . . . ?
P1 C2 C32 C46 172.7(3) . . . . ?
P1 C3 C11 C19 -176.6(3) . . . . ?
P1 C3 C38 C51 175.7(4) . . . . ?
P1 C10 C17 C29 176.8(3) . . . . ?
P1 C10 C30 C42 -176.0(4) . . . . ?
Cl07 C63 Cl2 Cl 146.1(16) . . . . ?
Cl07 C63 Cl3 Cl -126.9(8) . . . . ?
Cl07 C63 Cl3 Cl1 12(3) . . . . ?
N2 N3 C14 S1 -1.6(4) . . . . ?
N2 N3 C14 N4 -179.9(2) . . . . ?
N6 N7 C9 S2 -0.9(4) . . . . ?
N6 N7 C9 N8 -178.2(3) . . . . ?
N1 C5 C8 N2 5.8(4) . . . . ?
N1 C5 C26 C28 -1.4(5) . . . . ?
N1 C15 C20 C28 -0.4(5) . . . . ?
N7 N6 C6 C1 -179.5(3) . . . . ?
N5 C1 C6 N6 0.5(4) . . . . ?
N5 C1 C25 C43 -0.2(6) . . . . ?
N5 C16 C31 C43 0.7(5) . . . . ?
N8 C24 C57 C60 -177.9(5) . . . . ?
N8 C24 C59 C62 177.8(5) . . . . ?
N3 N2 C8 C5 -179.2(2) . . . . ?
Cl C63 Cl3 Cl1 139(2) . . . . ?
Cl1 C63 Cl2 Cl 31.9(17) . . . . ?
Cl1 C63 Cl3 Cl -139(2) . . . . ?
N4 C4 C23 C47 179.4(4) . . . . ?
N4 C4 C33 C41 178.9(3) . . . . ?
C1 N5 C16 C31 -0.7(5) . . . . ?
C1 C25 C43 C31 0.2(6) . . . . ?
C2 P1 C3 C11 -30.2(3) . . . . ?
C2 P1 C3 C38 153.3(3) . . . . ?
C2 P1 C10 C17 24.2(3) . . . . ?
C2 P1 C10 C30 -160.0(3) . . . . ?
C2 C13 C34 C48 0.8(6) . . . . ?
C2 C32 C46 C48 -0.5(6) . . . . ?
C3 P1 C2 C13 -37.2(3) . . . . ?
C3 P1 C2 C32 151.6(3) . . . . ?
C3 P1 C10 C17 -86.4(3) . . . . ?
C3 P1 C10 C30 89.4(3) . . . . ?
C3 C11 C19 C21 0.9(5) . . . . ?
C3 C38 C51 C21 1.3(7) . . . . ?
C4 N4 C14 S1 176.6(3) . . . . ?
C4 N4 C14 N3 -4.8(5) . . . . ?
C4 C23 C47 C45 0.8(7) . . . . ?
C4 C33 C41 C45 2.0(6) . . . . ?
C5 N1 C15 C20 -1.5(4) . . . . ?
C5 C26 C28 C20 -0.6(6) . . . . ?
C6 N6 N7 C9 -178.0(3) . . . . ?
C6 C1 C25 C43 -178.3(3) . . . . ?
C7 P2 C12 C22 -101.1(3) . . . . ?
C7 P2 C12 C35 79.7(4) . . . . ?
C7 P2 C18 C36 177.8(3) . . . . ?
C7 P2 C18 C37 2.1(4) . . . . ?
C7 C27 C50 C54 0.8(7) . . . . ?
C7 C39 C58 C54 0.4(8) . . . . ?
C8 N2 N3 C14 178.3(3) . . . . ?
C8 C5 C26 C28 176.1(3) . . . . ?
C9 N8 C24 C57 -28.6(6) . . . . ?
C9 N8 C24 C59 153.4(4) . . . . ?
C10 P1 C2 C13 -142.7(3) . . . . ?
C10 P1 C2 C32 46.1(3) . . . . ?
C10 P1 C3 C11 78.1(3) . . . . ?
C10 P1 C3 C38 -98.4(3) . . . . ?
C10 C17 C29 C40 -1.0(6) . . . . ?
C10 C30 C42 C40 -1.1(7) . . . . ?
C11 C3 C38 C51 -1.1(6) . . . . ?
C11 C19 C21 C51 -0.7(6) . . . . ?
C12 P2 C7 C27 1.9(3) . . . . ?
C12 P2 C7 C39 174.4(3) . . . . ?
C12 P2 C18 C36 -71.1(3) . . . . ?
C12 P2 C18 C37 113.2(3) . . . . ?
C12 C22 C53 C49 1.2(7) . . . . ?
C12 C35 C52 C49 -0.4(8) . . . . ?
C13 C2 C32 C46 1.3(5) . . . . ?
C13 C34 C48 C46 0.0(7) . . . . ?
C14 N4 C4 C23 10.0(5) . . . . ?
C14 N4 C4 C33 -172.3(3) . . . . ?
C15 N1 C5 C8 -175.3(2) . . . . ?
C15 N1 C5 C26 2.4(4) . . . . ?
C15 C20 C28 C26 1.4(5) . . . . ?
C16 N5 C1 C6 178.6(3) . . . . ?
C16 N5 C1 C25 0.4(5) . . . . ?
C16 C31 C43 C25 -0.4(6) . . . . ?
C17 C10 C30 C42 0.0(6) . . . . ?
C17 C29 C40 C42 -0.1(7) . . . . ?
C18 P2 C7 C27 111.6(3) . . . . ?
C18 P2 C7 C39 -76.0(3) . . . . ?
C18 P2 C12 C22 148.6(3) . . . . ?
C18 P2 C12 C35 -30.6(4) . . . . ?
C18 C36 C44 C55 1.5(7) . . . . ?
C18 C37 C56 C55 -0.3(8) . . . . ?
C19 C21 C51 C38 -0.4(7) . . . . ?
C22 C12 C35 C52 0.1(7) . . . . ?
C23 C4 C33 C41 -3.2(5) . . . . ?
C24 N8 C9 S2 177.0(3) . . . . ?
C24 N8 C9 N7 -5.5(5) . . . . ?
C24 C57 C60 C61 0.7(9) . . . . ?
C24 C59 C62 C61 -0.2(9) . . . . ?
C25 C1 C6 N6 178.7(3) . . . . ?
C26 C5 C8 N2 -171.8(3) . . . . ?
C27 C7 C39 C58 -0.2(7) . . . . ?
C27 C50 C54 C58 -0.5(9) . . . . ?
C29 C40 C42 C30 1.1(7) . . . . ?
C30 C10 C17 C29 1.0(6) . . . . ?
C32 C2 C13 C34 -1.5(5) . . . . ?
C32 C46 C48 C34 -0.2(7) . . . . ?
C33 C4 C23 C47 1.8(6) . . . . ?
C33 C41 C45 C47 0.6(7) . . . . ?
C35 C12 C22 C53 -0.5(6) . . . . ?
C36 C18 C37 C56 -0.5(6) . . . . ?
C36 C44 C55 C56 -2.2(8) . . . . ?
C37 C18 C36 C44 -0.1(6) . . . . ?
C38 C3 C11 C19 -0.1(5) . . . . ?
C39 C7 C27 C50 -0.4(6) . . . . ?
C41 C45 C47 C23 -2.1(7) . . . . ?
C44 C55 C56 C37 1.7(8) . . . . ?
C50 C54 C58 C39 0.0(9) . . . . ?
C52 C49 C53 C22 -1.4(8) . . . . ?
C53 C49 C52 C35 1.0(9) . . . . ?
C57 C24 C59 C62 -0.4(7) . . . . ?
C57 C60 C61 C62 -1.2(10) . . . . ?
C59 C24 C57 C60 0.1(8) . . . . ?
C60 C61 C62 C59 1.0(10) . . . . ?
C63 Cl1 Cl3 Cl 38.7(15) . . . . ?
Cl2 Cl C63 Cl07 -39.4(18) . . . . ?
Cl2 Cl C63 Cl1 -153.0(14) . . . . ?
Cl2 Cl C63 Cl3 -164.8(16) . . . . ?
Cl2 C63 Cl3 Cl -6.2(7) . . . . ?
Cl2 C63 Cl3 Cl1 133(2) . . . . ?
Cl3 Cl C63 Cl07 125.4(9) . . . . ?
Cl3 Cl C63 Cl1 11.8(8) . . . . ?
Cl3 Cl C63 Cl2 164.8(16) . . . . ?
Cl3 Cl Cl2 C63 -14.6(14) . . . . ?
Cl3 Cl1 C63 Cl07 -169(2) . . . . ?
Cl3 Cl1 C63 Cl -43(2) . . . . ?
Cl3 Cl1 C63 Cl2 -55(2) . . . . ?
Cl3 C63 Cl2 Cl 16.5(17) . . . . ?

_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 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.632
