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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20231127EqA-MM006
_database_code_depnum_ccdc_archive 'CCDC 2449873'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2025-05-09 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;


_cell_length_a                   7.95020(3)
_cell_length_b                   15.00228(8)
_cell_length_c                   22.48379(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2681.67(2)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C16 H16 N2 S1 
# Dc =      1.33 Fooo =   1136.00 Mu =     20.18 M =    268.38
# Found Formula = C16 H16 N2 S1 
# Dc =      1.33 FOOO =   1136.00 Mu =     20.18 M =    268.38

_chemical_formula_sum            'C16 H16 N2 S'
_chemical_formula_moiety         'C16 H16 N2 S'
_chemical_compound_source        .
_chemical_formula_weight         268.38


_cell_measurement_reflns_used    37448
_cell_measurement_theta_min      3.93
_cell_measurement_theta_max      80.14
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    2.018

# Sheldrick geometric approximatio 0.78 0.96 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)
;
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.96

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_cell_refinement       
; 
 CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)
;
_computing_data_reduction        
; 
 CrysAlisPro 1.171.42.102a (Rigaku OD, 2023) 
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            53021
_diffrn_reflns_av_unetI/netI     0.035
_reflns_number_total             2919
_diffrn_reflns_av_R_equivalents  0.029
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2919 
# Theoretical number of reflections is about 5866 


_diffrn_reflns_theta_min         3.932
_diffrn_reflns_theta_max         80.228
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        80.228
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.25
_refine_diff_density_max         0.28


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2919
_oxford_refine_ls_R_factor_ref   0.0332
_refine_ls_R_factor_all          0.0332
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_all         0.0900
_refine_ls_goodness_of_fit_ref   0.9847
_refine_ls_shift/su_max          0.0003610
_refine_ls_shift/su_mean         0.0000541


# Computed with I/sigma = -10 
_oxford_reflns_number_all        2919
_oxford_refine_ls_R_factor_all   0.0332
_oxford_refine_ls_wR_factor_all  0.0900

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2841
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_gt          0.0895


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 2.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S19 S 0.19100(4) 0.57604(2) 0.064472(14) 0.0191 1.0000 Uani . . . . . .
N3 N -0.14263(13) 0.55321(7) 0.07484(4) 0.0149 1.0000 Uani . . . . . .
N1 N -0.27792(13) 0.47238(7) 0.13889(4) 0.0163 1.0000 Uani . . . . . .
C2 C -0.12420(15) 0.49531(8) 0.12000(6) 0.0165 1.0000 Uani . . . . . .
H2 H -0.0206 0.4744 0.1357 0.0199 1.0000 Uiso . . . . . .
C5 C -0.06739(16) 0.65289(8) -0.00067(5) 0.0173 1.0000 Uani . . . . . .
H5 H 0.0136 0.6828 -0.0245 0.0210 1.0000 Uiso . . . . . .
C8 C -0.31504(15) 0.56704(9) 0.06452(5) 0.0162 1.0000 Uani . . . . . .
C7 C -0.36440(16) 0.62747(9) 0.01953(6) 0.0183 1.0000 Uani . . . . . .
H7 H -0.4797 0.6386 0.0114 0.0222 1.0000 Uiso . . . . . .
C15 C -0.27546(15) 0.44732(8) 0.24640(6) 0.0161 1.0000 Uani . . . . . .
C11 C -0.37628(15) 0.33018(8) 0.17911(5) 0.0173 1.0000 Uani . . . . . .
C14 C -0.30996(15) 0.39115(9) 0.29423(5) 0.0169 1.0000 Uani . . . . . .
H14 H -0.2838 0.4107 0.3334 0.0205 1.0000 Uiso . . . . . .
C4 C -0.01130(15) 0.59601(8) 0.04295(5) 0.0158 1.0000 Uani . . . . . .
C16 C -0.40696(19) 0.29510(10) 0.11749(6) 0.0252 1.0000 Uani . . . . . .
H161 H -0.4781 0.3371 0.0956 0.0386 1.0000 Uiso . . . . . .
H162 H -0.2993 0.2882 0.0968 0.0386 1.0000 Uiso . . . . . .
H163 H -0.4636 0.2372 0.1200 0.0386 1.0000 Uiso . . . . . .
C10 C -0.30985(15) 0.41489(8) 0.18941(5) 0.0156 1.0000 Uani . . . . . .
C17 C -0.20835(17) 0.54019(9) 0.25679(6) 0.0211 1.0000 Uani . . . . . .
H171 H -0.2308 0.5581 0.2979 0.0319 1.0000 Uiso . . . . . .
H172 H -0.0867 0.5409 0.2496 0.0319 1.0000 Uiso . . . . . .
H173 H -0.2637 0.5819 0.2295 0.0319 1.0000 Uiso . . . . . .
C6 C -0.24008(17) 0.66913(8) -0.01184(6) 0.0191 1.0000 Uani . . . . . .
H6 H -0.2703 0.7103 -0.0421 0.0231 1.0000 Uiso . . . . . .
C9 C -0.39825(15) 0.51542(8) 0.10568(5) 0.0174 1.0000 Uani . . . . . .
H9 H -0.5166 0.5105 0.1103 0.0212 1.0000 Uiso . . . . . .
C13 C -0.38175(15) 0.30713(8) 0.28635(5) 0.0175 1.0000 Uani . . . . . .
C12 C -0.41341(16) 0.27807(8) 0.22866(6) 0.0180 1.0000 Uani . . . . . .
H12 H -0.4618 0.2208 0.2229 0.0217 1.0000 Uiso . . . . . .
C18 C -0.42567(18) 0.24947(9) 0.33896(6) 0.0237 1.0000 Uani . . . . . .
H181 H -0.3253 0.2172 0.3522 0.0359 1.0000 Uiso . . . . . .
H182 H -0.4673 0.2871 0.3715 0.0359 1.0000 Uiso . . . . . .
H183 H -0.5131 0.2067 0.3275 0.0359 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.43(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S19 . C4 . 1.7061(13) yes
N3 . C2 . 1.3441(16) yes
N3 . C8 . 1.4056(15) yes
N3 . C4 . 1.4201(16) yes
N1 . C2 . 1.3388(16) yes
N1 . C10 . 1.4487(15) yes
N1 . C9 . 1.3746(15) yes
C2 . H2 . 0.950 no
C5 . H5 . 0.950 no
C5 . C4 . 1.3743(17) yes
C5 . C6 . 1.4168(18) yes
C8 . C7 . 1.4139(17) yes
C8 . C9 . 1.3761(17) yes
C7 . H7 . 0.950 no
C7 . C6 . 1.3657(18) yes
C15 . C14 . 1.3934(17) yes
C15 . C10 . 1.3977(17) yes
C15 . C17 . 1.5101(17) yes
C11 . C16 . 1.5019(17) yes
C11 . C10 . 1.3955(17) yes
C11 . C12 . 1.3927(17) yes
C14 . H14 . 0.950 no
C14 . C13 . 1.3951(18) yes
C16 . H161 . 0.980 no
C16 . H162 . 0.980 no
C16 . H163 . 0.980 no
C17 . H171 . 0.980 no
C17 . H172 . 0.980 no
C17 . H173 . 0.980 no
C6 . H6 . 0.950 no
C9 . H9 . 0.950 no
C13 . C12 . 1.3914(17) yes
C13 . C18 . 1.5064(17) yes
C12 . H12 . 0.950 no
C18 . H181 . 0.980 no
C18 . H182 . 0.981 no
C18 . H183 . 0.980 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . N3 . C8 . 109.05(10) yes
C2 . N3 . C4 . 126.41(11) yes
C8 . N3 . C4 . 124.53(10) yes
C2 . N1 . C10 . 124.17(10) yes
C2 . N1 . C9 . 110.01(10) yes
C10 . N1 . C9 . 125.71(10) yes
N3 . C2 . N1 . 107.83(10) yes
N3 . C2 . H2 . 126.1 no
N1 . C2 . H2 . 126.1 no
H5 . C5 . C4 . 118.4 no
H5 . C5 . C6 . 118.4 no
C4 . C5 . C6 . 123.21(11) yes
N3 . C8 . C7 . 118.91(11) yes
N3 . C8 . C9 . 105.94(10) yes
C7 . C8 . C9 . 135.11(12) yes
C8 . C7 . H7 . 121.3 no
C8 . C7 . C6 . 117.52(11) yes
H7 . C7 . C6 . 121.2 no
C14 . C15 . C10 . 117.28(11) yes
C14 . C15 . C17 . 120.54(11) yes
C10 . C15 . C17 . 122.15(11) yes
C16 . C11 . C10 . 122.26(11) yes
C16 . C11 . C12 . 120.45(11) yes
C10 . C11 . C12 . 117.30(11) yes
C15 . C14 . H14 . 119.0 no
C15 . C14 . C13 . 121.94(11) yes
H14 . C14 . C13 . 119.0 no
N3 . C4 . C5 . 113.74(11) yes
N3 . C4 . S19 . 118.06(9) yes
C5 . C4 . S19 . 128.12(10) yes
C11 . C16 . H161 . 109.4 no
C11 . C16 . H162 . 109.5 no
H161 . C16 . H162 . 109.5 no
C11 . C16 . H163 . 109.5 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
N1 . C10 . C15 . 118.51(11) yes
N1 . C10 . C11 . 118.58(11) yes
C15 . C10 . C11 . 122.91(11) yes
C15 . C17 . H171 . 109.5 no
C15 . C17 . H172 . 109.5 no
H171 . C17 . H172 . 109.5 no
C15 . C17 . H173 . 109.5 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.4 no
C5 . C6 . C7 . 122.08(11) yes
C5 . C6 . H6 . 118.9 no
C7 . C6 . H6 . 119.0 no
C8 . C9 . N1 . 107.16(10) yes
C8 . C9 . H9 . 126.5 no
N1 . C9 . H9 . 126.4 no
C14 . C13 . C12 . 118.39(11) yes
C14 . C13 . C18 . 120.93(11) yes
C12 . C13 . C18 . 120.67(11) yes
C11 . C12 . C13 . 122.11(11) yes
C11 . C12 . H12 . 118.9 no
C13 . C12 . H12 . 119.0 no
C13 . C18 . H181 . 109.5 no
C13 . C18 . H182 . 109.5 no
H181 . C18 . H182 . 109.4 no
C13 . C18 . H183 . 109.5 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.4 no


####################################################################### 
# 
# 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_20240124EqA
_database_code_depnum_ccdc_archive 'CCDC 2449875'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2025-05-09 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H60 Ag2 N8 Ni2 S4, 2(F6 Sb)'
_chemical_formula_sum            'C64 H60 Ag2 F12 N8 Ni2 S4 Sb2'
_chemical_formula_weight         1874.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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'
F F 0.0730 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0030 0.5090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0560 5.8950 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3330 0.5570 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1310 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+3/4, y+3/4, -z'
'x+3/4, -y, z+3/4'
'x, -y+1/4, -z+1/4'
'x, y+1/2, z+1/2'
'x+3/4, y+5/4, -z+1/2'
'x+3/4, -y+1/2, z+5/4'
'x, -y+3/4, -z+3/4'
'x+1/2, y, z+1/2'
'x+5/4, y+3/4, -z+1/2'
'x+5/4, -y, z+5/4'
'x+1/2, -y+1/4, -z+3/4'
'x+1/2, y+1/2, z'
'x+5/4, y+5/4, -z'
'x+5/4, -y+1/2, z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'-x, -y, -z'
'-x-3/4, -y-3/4, z'
'-x-3/4, y, -z-3/4'
'-x, y-1/4, z-1/4'
'-x, -y+1/2, -z+1/2'
'-x-3/4, -y-1/4, z+1/2'
'-x-3/4, y+1/2, -z-1/4'
'-x, y+1/4, z+1/4'
'-x+1/2, -y, -z+1/2'
'-x-1/4, -y-3/4, z+1/2'
'-x-1/4, y, -z-1/4'
'-x+1/2, y-1/4, z+1/4'
'-x+1/2, -y+1/2, -z'
'-x-1/4, -y-1/4, z'
'-x-1/4, y+1/2, -z-3/4'
'-x+1/2, y+1/4, z-1/4'

_cell_length_a                   11.50210(10)
_cell_length_b                   32.2956(4)
_cell_length_c                   41.3195(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15348.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33699
_cell_measurement_theta_min      3.4700
_cell_measurement_theta_max      79.6470

_exptl_crystal_description       needle
_exptl_crystal_colour            red

_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             7391

_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    11.673
_exptl_absorpt_correction_T_min  0.10386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            49735
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         3.474
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3527
_reflns_number_gt                3370
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²+344.4438P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3527
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.125000 0.57571(2) 0.625000 0.0402(2) Uani 1 2 d S T P . .
Ni1 Ni 0.34112(10) 0.625000 0.625000 0.0202(3) Uani 1 2 d S T P . .
S1 S 0.33079(11) 0.55698(3) 0.62501(3) 0.0234(3) Uani 1 1 d . . . . .
C8 C 0.3481(4) 0.54715(15) 0.58361(12) 0.0233(9) Uani 1 1 d . . . . .
N1 N 0.3585(3) 0.58256(13) 0.56565(10) 0.0221(8) Uani 1 1 d . . . . .
C10 C 0.3556(4) 0.62149(14) 0.57873(12) 0.0218(10) Uani 1 1 d . . . . .
N2 N 0.3726(3) 0.64614(14) 0.55256(10) 0.0238(9) Uani 1 1 d . . . . .
C12 C 0.3853(5) 0.62398(16) 0.52438(13) 0.0271(11) Uani 1 1 d . . . . .
H12 H 0.397395 0.635238 0.503401 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3775(4) 0.58279(16) 0.53193(13) 0.0255(10) Uani 1 1 d . . . . .
C14 C 0.3863(4) 0.54397(17) 0.51608(14) 0.0304(11) Uani 1 1 d . . . . .
H14 H 0.399892 0.542603 0.493422 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3750(4) 0.50880(17) 0.53379(14) 0.0312(12) Uani 1 1 d . . . . .
H15 H 0.379727 0.482786 0.523139 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3560(4) 0.50971(16) 0.56838(13) 0.0285(11) Uani 1 1 d . . . . .
H16 H 0.349182 0.484690 0.580319 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3795(4) 0.69093(16) 0.55254(12) 0.0250(10) Uani 1 1 d . . . . .
C18 C 0.2789(5) 0.71320(17) 0.54509(12) 0.0303(11) Uani 1 1 d . . . . .
C19 C 0.2874(6) 0.75587(18) 0.54518(14) 0.0402(14) Uani 1 1 d . . . . .
H19 H 0.220533 0.771943 0.540276 0.048 Uiso 1 1 calc R U . . .
C20 C 0.3916(6) 0.77597(18) 0.55228(15) 0.0422(15) Uani 1 1 d . . . . .
C21 C 0.4898(6) 0.75251(16) 0.55975(14) 0.0379(13) Uani 1 1 d . . . . .
H21 H 0.560441 0.766180 0.564994 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4862(5) 0.70959(15) 0.55966(12) 0.0283(10) Uani 1 1 d . . . . .
C23 C 0.5922(5) 0.68435(18) 0.56850(15) 0.0371(12) Uani 1 1 d . . . . .
H23A H 0.659531 0.702713 0.570666 0.056 Uiso 1 1 calc R U . . .
H23B H 0.607260 0.663897 0.551485 0.056 Uiso 1 1 calc R U . . .
H23C H 0.578400 0.670058 0.589066 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3986(8) 0.8230(2) 0.5533(2) 0.064(2) Uani 1 1 d . . . . .
H24A H 0.457025 0.832584 0.537794 0.096 Uiso 1 1 calc R U . . .
H24B H 0.420579 0.831894 0.575169 0.096 Uiso 1 1 calc R U . . .
H24C H 0.322691 0.834752 0.547736 0.096 Uiso 1 1 calc R U . . .
C25 C 0.1669(5) 0.6915(2) 0.53782(15) 0.0414(14) Uani 1 1 d . . . . .
H25A H 0.179285 0.671253 0.520502 0.062 Uiso 1 1 calc R U . . .
H25B H 0.108656 0.711825 0.530889 0.062 Uiso 1 1 calc R U . . .
H25C H 0.139289 0.677261 0.557299 0.062 Uiso 1 1 calc R U . . .
Sb1 Sb 0.375000 0.375000 0.54774(2) 0.03142(19) Uani 1 2 d S T P . .
F1A F 0.2644(9) 0.4148(3) 0.5570(3) 0.0673(11) Uiso 0.5 1 d . . P A 1
F2A F 0.4887(9) 0.4157(3) 0.5473(2) 0.0673(11) Uiso 0.5 1 d . . P A 1
F3A F 0.375000 0.375000 0.5927(4) 0.0673(11) Uiso 0.5 2 d S . P A 1
F4A F 0.375000 0.375000 0.5038(4) 0.0673(11) Uiso 0.5 2 d S . P A 1
F4B F 0.4016(17) 0.3376(6) 0.5129(5) 0.0673(11) Uiso 0.25 1 d . . P B 2
F3B F 0.4076(17) 0.3362(6) 0.5791(5) 0.0673(11) Uiso 0.25 1 d . . P A 2
F2B F 0.5273(9) 0.3948(3) 0.5452(2) 0.0673(11) Uiso 0.5 1 d . . P A 2
F1B F 0.2551(9) 0.4140(3) 0.5401(3) 0.0673(11) Uiso 0.5 1 d . . 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 2.4431(13) . ?
Ag1 S1 2.4432(13) 19_657 ?
Ag1 Ni1 2.9519(11) . ?
Ag1 Ni1 2.9519(11) 18_675 ?
Ag1 Ag1 3.1839(15) 18_675 ?
Ni1 C10 1.923(5) . ?
Ni1 C10 1.923(5) 4_566 ?
Ni1 S1 2.2001(11) 4_566 ?
Ni1 S1 2.2001(11) . ?
Ni1 N1 2.817(4) . ?
Ni1 N1 2.817(4) 4_566 ?
S1 C8 1.751(5) . ?
C8 C16 1.366(7) . ?
C8 N1 1.369(6) . ?
N1 C10 1.369(6) . ?
N1 C13 1.410(7) . ?
C10 N2 1.357(7) . ?
N2 C12 1.375(7) . ?
N2 C17 1.449(7) . ?
C12 C13 1.369(8) . ?
C13 C14 1.418(7) . ?
C14 C15 1.358(8) . ?
C15 C16 1.446(8) . ?
C17 C18 1.397(7) . ?
C17 C22 1.399(7) . ?
C18 C19 1.381(8) . ?
C18 C25 1.497(8) . ?
C19 C20 1.394(10) . ?
C20 C21 1.394(9) . ?
C20 C24 1.521(8) . ?
C21 C22 1.387(7) . ?
C22 C23 1.511(8) . ?
Sb1 F4A 1.814(15) . ?
Sb1 F3B 1.84(2) 30_665 ?
Sb1 F3B 1.841(19) . ?
Sb1 F1A 1.848(10) 30_665 ?
Sb1 F1A 1.848(10) . ?
Sb1 F2A 1.854(10) . ?
Sb1 F2A 1.854(10) 30_665 ?
Sb1 F3A 1.860(15) . ?
Sb1 F2B 1.867(10) 30_665 ?
Sb1 F2B 1.867(10) . ?
Sb1 F1B 1.895(10) . ?
Sb1 F1B 1.895(10) 30_665 ?
F4B F1B 1.55(2) 30_665 ?
F3B F1B 1.90(2) 30_665 ?
F2B F1B 1.948(13) 30_665 ?

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 S1 151.33(6) . 19_657 ?
S1 Ag1 Ni1 46.97(3) . . ?
S1 Ag1 Ni1 161.70(4) 19_657 . ?
S1 Ag1 Ni1 161.70(4) . 18_675 ?
S1 Ag1 Ni1 46.97(3) 19_657 18_675 ?
Ni1 Ag1 Ni1 114.73(4) . 18_675 ?
S1 Ag1 Ag1 104.34(3) . 18_675 ?
S1 Ag1 Ag1 104.34(3) 19_657 18_675 ?
Ni1 Ag1 Ag1 57.365(17) . 18_675 ?
Ni1 Ag1 Ag1 57.365(18) 18_675 18_675 ?
C10 Ni1 C10 170.1(3) . 4_566 ?
C10 Ni1 S1 93.63(14) . 4_566 ?
C10 Ni1 S1 86.91(14) 4_566 4_566 ?
C10 Ni1 S1 86.91(14) . . ?
C10 Ni1 S1 93.63(14) 4_566 . ?
S1 Ni1 S1 173.81(9) 4_566 . ?
C10 Ni1 N1 25.74(16) . . ?
C10 Ni1 N1 152.68(16) 4_566 . ?
S1 Ni1 N1 119.31(9) 4_566 . ?
S1 Ni1 N1 61.19(9) . . ?
C10 Ni1 N1 152.69(17) . 4_566 ?
C10 Ni1 N1 25.74(16) 4_566 4_566 ?
S1 Ni1 N1 61.19(9) 4_566 4_566 ?
S1 Ni1 N1 119.31(9) . 4_566 ?
N1 Ni1 N1 171.87(17) . 4_566 ?
C10 Ni1 Ag1 92.36(15) . . ?
C10 Ni1 Ag1 96.01(15) 4_566 . ?
S1 Ni1 Ag1 119.54(6) 4_566 . ?
S1 Ni1 Ag1 54.27(4) . . ?
N1 Ni1 Ag1 78.30(8) . . ?
N1 Ni1 Ag1 108.79(9) 4_566 . ?
C10 Ni1 Ag1 96.02(15) . 18_675 ?
C10 Ni1 Ag1 92.36(15) 4_566 18_675 ?
S1 Ni1 Ag1 54.27(4) 4_566 18_675 ?
S1 Ni1 Ag1 119.54(6) . 18_675 ?
N1 Ni1 Ag1 108.79(9) . 18_675 ?
N1 Ni1 Ag1 78.30(8) 4_566 18_675 ?
Ag1 Ni1 Ag1 65.27(3) . 18_675 ?
C8 S1 Ni1 100.05(16) . . ?
C8 S1 Ag1 98.89(16) . . ?
Ni1 S1 Ag1 78.76(5) . . ?
C16 C8 N1 118.9(5) . . ?
C16 C8 S1 128.2(4) . . ?
N1 C8 S1 112.8(4) . . ?
C8 N1 C10 123.4(4) . . ?
C8 N1 C13 123.6(4) . . ?
C10 N1 C13 112.9(4) . . ?
C8 N1 Ni1 85.9(3) . . ?
C10 N1 Ni1 37.6(2) . . ?
C13 N1 Ni1 150.3(3) . . ?
N2 C10 N1 102.8(4) . . ?
N2 C10 Ni1 140.4(4) . . ?
N1 C10 Ni1 116.7(3) . . ?
C10 N2 C12 112.6(4) . . ?
C10 N2 C17 126.5(4) . . ?
C12 N2 C17 120.9(4) . . ?
C13 C12 N2 107.8(5) . . ?
C12 C13 N1 103.9(4) . . ?
C12 C13 C14 138.5(5) . . ?
N1 C13 C14 117.6(5) . . ?
C15 C14 C13 118.9(5) . . ?
C14 C15 C16 122.0(5) . . ?
C8 C16 C15 118.9(5) . . ?
C18 C17 C22 123.5(5) . . ?
C18 C17 N2 118.0(4) . . ?
C22 C17 N2 118.6(4) . . ?
C19 C18 C17 117.0(5) . . ?
C19 C18 C25 121.9(5) . . ?
C17 C18 C25 121.1(5) . . ?
C18 C19 C20 121.7(6) . . ?
C19 C20 C21 119.3(5) . . ?
C19 C20 C24 121.1(6) . . ?
C21 C20 C24 119.5(7) . . ?
C22 C21 C20 121.2(6) . . ?
C21 C22 C17 117.2(5) . . ?
C21 C22 C23 121.0(5) . . ?
C17 C22 C23 121.8(5) . . ?
F4A Sb1 F3B 134.7(6) . 30_665 ?
F3B Sb1 F3B 90.6(12) 30_665 . ?
F4A Sb1 F1A 102.0(3) . 30_665 ?
F4A Sb1 F1A 102.0(3) . . ?
F1A Sb1 F1A 156.1(7) 30_665 . ?
F4A Sb1 F2A 89.4(3) . . ?
F1A Sb1 F2A 90.5(5) 30_665 . ?
F1A Sb1 F2A 89.7(5) . . ?
F4A Sb1 F2A 89.4(3) . 30_665 ?
F1A Sb1 F2A 89.7(5) 30_665 30_665 ?
F1A Sb1 F2A 90.5(5) . 30_665 ?
F2A Sb1 F2A 178.9(6) . 30_665 ?
F4A Sb1 F3A 180.0 . . ?
F1A Sb1 F3A 78.0(3) 30_665 . ?
F1A Sb1 F3A 78.0(3) . . ?
F2A Sb1 F3A 90.6(3) . . ?
F2A Sb1 F3A 90.6(3) 30_665 . ?
F4A Sb1 F2B 86.8(3) . 30_665 ?
F1A Sb1 F2B 114.8(4) 30_665 30_665 ?
F1A Sb1 F2B 66.7(4) . 30_665 ?
F2A Sb1 F2B 154.6(4) . 30_665 ?
F2A Sb1 F2B 25.2(3) 30_665 30_665 ?
F3A Sb1 F2B 93.2(3) . 30_665 ?
F3B Sb1 F2B 89.8(7) 30_665 . ?
F3B Sb1 F2B 94.7(7) . . ?
F2B Sb1 F2B 173.5(6) 30_665 . ?
F3B Sb1 F1B 61.1(7) 30_665 . ?
F3B Sb1 F1B 136.0(7) . . ?
F2B Sb1 F1B 62.4(4) 30_665 . ?
F2B Sb1 F1B 116.4(4) . . ?
F4A Sb1 F1B 80.4(3) . 30_665 ?
F3B Sb1 F1B 136.0(7) 30_665 30_665 ?
F3B Sb1 F1B 61.1(7) . 30_665 ?
F1A Sb1 F1B 21.8(4) 30_665 30_665 ?
F1A Sb1 F1B 176.4(5) . 30_665 ?
F2A Sb1 F1B 87.5(5) . 30_665 ?
F2A Sb1 F1B 92.3(5) 30_665 30_665 ?
F3A Sb1 F1B 99.6(3) . 30_665 ?
F2B Sb1 F1B 116.4(4) 30_665 30_665 ?
F2B Sb1 F1B 62.4(4) . 30_665 ?
F1B Sb1 F1B 160.7(6) . 30_665 ?
F1B F4B Sb1 65.6(8) 30_665 . ?
Sb1 F3B F1B 60.9(7) . 30_665 ?
Sb1 F2B F1B 59.5(4) . 30_665 ?
F4B F1B Sb1 66.2(8) 30_665 . ?
Sb1 F1B F3B 58.0(7) . 30_665 ?
Sb1 F1B F2B 58.1(4) . 30_665 ?

_refine_diff_density_max         2.270
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.146




####################################################################### 
# 
# 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_20231208EqA
_database_code_depnum_ccdc_archive 'CCDC 2449874'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2025-05-09 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;

_cell_length_a                   11.23947(7)
_cell_length_b                   11.63264(9)
_cell_length_c                   12.08649(7)
_cell_angle_alpha                94.9271(6)
_cell_angle_beta                 109.9393(6)
_cell_angle_gamma                107.1058(6)
_cell_volume                     1388.979(19)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni -3.0029 0.5091 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C35 H35 N3 Ni1 S2 
# Dc =      1.48 Fooo =    652.00 Mu =     26.48 M =    620.53
# Found Formula = C32 H30 N4 Ni1 S2 
# Dc =      1.42 FOOO =    620.00 Mu =     26.33 M =    593.46

_chemical_formula_sum            'C32 H30 N4 Ni S2'
_chemical_formula_moiety         'C32 H30 N4 Ni S2'
_chemical_compound_source        .
_chemical_formula_weight         593.46


_cell_measurement_reflns_used    32865
_cell_measurement_theta_min      3.96
_cell_measurement_theta_max      79.65
_cell_measurement_temperature    100

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    2.633

# Sheldrick geometric approximatio 0.90 0.92 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023) 
;
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.92

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       
'CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)'
_computing_cell_refinement       
; 
 CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
;
_computing_data_reduction        
; 
 CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            48416
_diffrn_reflns_av_unetI/netI     0.033
_reflns_number_total             5946
_diffrn_reflns_av_R_equivalents  0.026
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5946 
# Theoretical number of reflections is about 12176 


_diffrn_reflns_theta_min         3.977
_diffrn_reflns_theta_max         80.417
_diffrn_measured_fraction_theta_max 0.975

_diffrn_reflns_theta_full        74.788
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              15

_oxford_diffrn_Wilson_B_factor   1.54
_oxford_diffrn_Wilson_scale      0.08

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.68
_refine_diff_density_max         0.58


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5946
_oxford_refine_ls_R_factor_ref   0.0394
_refine_ls_R_factor_all          0.0394
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_all         0.1069
_refine_ls_goodness_of_fit_ref   0.9968
_refine_ls_shift/su_max          0.0004629
_refine_ls_shift/su_mean         0.0000230


# Computed with I/sigma = -10 
_oxford_reflns_number_all        5946
_oxford_refine_ls_R_factor_all   0.0394
_oxford_refine_ls_wR_factor_all  0.1069

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5655
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_gt          0.1060


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 2.09P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ni1 Ni 0.0000 0.5000 0.5000 0.0139 1.0000 Uani S . . . . .
S1 S -0.05119(4) 0.61823(4) 0.37239(4) 0.0164 1.0000 Uani . . . . . .
C3 C 0.06713(18) 0.62630(18) 0.30950(16) 0.0167 1.0000 Uani . . . . . .
N2 N 0.15458(15) 0.56505(15) 0.36013(14) 0.0163 1.0000 Uani . . . . . .
C1 C 0.14785(18) 0.50732(17) 0.45283(16) 0.0156 1.0000 Uani . . . . . .
N1 N 0.25665(16) 0.46940(16) 0.48002(14) 0.0179 1.0000 Uani . . . . . .
C7 C 0.3270(2) 0.5017(2) 0.40583(18) 0.0220 1.0000 Uani . . . . . .
C8 C 0.26291(19) 0.56375(19) 0.32905(17) 0.0197 1.0000 Uani . . . . . .
C9 C 0.2822(2) 0.6257(2) 0.23657(19) 0.0241 1.0000 Uani . . . . . .
C10 C 0.1964(2) 0.6852(2) 0.18546(18) 0.0237 1.0000 Uani . . . . . .
C11 C 0.0876(2) 0.68557(19) 0.22132(18) 0.0205 1.0000 Uani . . . . . .
C12 C 0.30823(18) 0.41787(18) 0.58317(17) 0.0167 1.0000 Uani . . . . . .
C13 C 0.38066(18) 0.49763(17) 0.69566(17) 0.0166 1.0000 Uani . . . . . .
C14 C 0.42612(18) 0.44643(18) 0.79457(17) 0.0179 1.0000 Uani . . . . . .
C15 C 0.40265(19) 0.32071(18) 0.78379(18) 0.0192 1.0000 Uani . . . . . .
C16 C 0.4558(2) 0.2704(2) 0.8938(2) 0.0279 1.0000 Uani . . . . . .
C17 C 0.3339(2) 0.24551(18) 0.66991(19) 0.0213 1.0000 Uani . . . . . .
C18 C 0.28537(19) 0.29192(19) 0.56773(18) 0.0203 1.0000 Uani . . . . . .
C19 C 0.2094(2) 0.2091(2) 0.4454(2) 0.0316 1.0000 Uani . . . . . .
C20 C 0.4075(2) 0.63343(18) 0.70955(18) 0.0215 1.0000 Uani . . . . . .
Ni2 Ni -0.5000 0.0000 0.0000 0.0148 1.0000 Uani S . . . . .
S2 S -0.65360(5) -0.01846(4) 0.07719(4) 0.0183 1.0000 Uani . . . . . .
C23 C -0.55129(19) 0.04067(17) 0.22736(17) 0.0176 1.0000 Uani . . . . . .
N3 N -0.41455(16) 0.07675(14) 0.24995(14) 0.0165 1.0000 Uani . . . . . .
C2 C -0.36736(19) 0.07168(17) 0.15944(17) 0.0170 1.0000 Uani . . . . . .
N4 N -0.23066(16) 0.12165(15) 0.22109(15) 0.0188 1.0000 Uani . . . . . .
C27 C -0.12669(19) 0.15238(18) 0.17251(17) 0.0193 1.0000 Uani . . . . . .
C28 C -0.09688(19) 0.26488(18) 0.13661(17) 0.0197 1.0000 Uani . . . . . .
C29 C -0.1811(2) 0.34467(19) 0.13320(19) 0.0233 1.0000 Uani . . . . . .
C30 C 0.0139(2) 0.3010(2) 0.10376(18) 0.0234 1.0000 Uani . . . . . .
C31 C 0.0919(2) 0.2269(2) 0.10457(19) 0.0264 1.0000 Uani . . . . . .
C32 C 0.0557(2) 0.1141(2) 0.13644(19) 0.0271 1.0000 Uani . . . . . .
C33 C -0.0522(2) 0.07519(19) 0.17321(19) 0.0238 1.0000 Uani . . . . . .
C34 C -0.0843(2) -0.0446(2) 0.2141(2) 0.0335 1.0000 Uani . . . . . .
C35 C 0.2161(2) 0.2730(3) 0.0756(2) 0.0375 1.0000 Uani . . . . . .
C36 C -0.1954(2) 0.15567(18) 0.34395(17) 0.0207 1.0000 Uani . . . . . .
C37 C -0.3120(2) 0.12788(17) 0.36394(17) 0.0193 1.0000 Uani . . . . . .
C38 C -0.3502(2) 0.14487(18) 0.46349(17) 0.0221 1.0000 Uani . . . . . .
C39 C -0.4839(2) 0.11255(19) 0.44163(18) 0.0229 1.0000 Uani . . . . . .
C40 C -0.5859(2) 0.05890(18) 0.32380(18) 0.0212 1.0000 Uani . . . . . .
H71 H 0.4057 0.4841 0.4088 0.0261 1.0000 Uiso . . . . . .
H91 H 0.3538 0.6252 0.2112 0.0285 1.0000 Uiso . . . . . .
H101 H 0.2089 0.7276 0.1236 0.0274 1.0000 Uiso . . . . . .
H111 H 0.0288 0.7281 0.1834 0.0249 1.0000 Uiso . . . . . .
H141 H 0.4743 0.4992 0.8728 0.0213 1.0000 Uiso . . . . . .
H161 H 0.4318 0.1836 0.8718 0.0327 1.0000 Uiso . . . . . .
H162 H 0.4177 0.2879 0.9499 0.0327 1.0000 Uiso . . . . . .
H163 H 0.5512 0.3069 0.9306 0.0327 1.0000 Uiso . . . . . .
H171 H 0.3196 0.1596 0.6613 0.0249 1.0000 Uiso . . . . . .
H191 H 0.1839 0.2562 0.3864 0.0364 1.0000 Uiso . . . . . .
H192 H 0.1299 0.1489 0.4442 0.0364 1.0000 Uiso . . . . . .
H193 H 0.2641 0.1687 0.4261 0.0364 1.0000 Uiso . . . . . .
H201 H 0.4580 0.6728 0.7917 0.0257 1.0000 Uiso . . . . . .
H202 H 0.3243 0.6481 0.6827 0.0257 1.0000 Uiso . . . . . .
H203 H 0.4574 0.6663 0.6628 0.0257 1.0000 Uiso . . . . . .
H291 H -0.1462 0.4175 0.1066 0.0282 1.0000 Uiso . . . . . .
H292 H -0.1800 0.3669 0.2110 0.0282 1.0000 Uiso . . . . . .
H293 H -0.2716 0.3012 0.0786 0.0282 1.0000 Uiso . . . . . .
H301 H 0.0369 0.3783 0.0800 0.0270 1.0000 Uiso . . . . . .
H321 H 0.1066 0.0612 0.1334 0.0308 1.0000 Uiso . . . . . .
H341 H -0.1609 -0.0569 0.2358 0.0385 1.0000 Uiso . . . . . .
H342 H -0.0098 -0.0440 0.2821 0.0385 1.0000 Uiso . . . . . .
H343 H -0.1049 -0.1111 0.1509 0.0385 1.0000 Uiso . . . . . .
H351 H 0.2583 0.2125 0.0804 0.0419 1.0000 Uiso . . . . . .
H352 H 0.2784 0.3465 0.1327 0.0419 1.0000 Uiso . . . . . .
H353 H 0.1923 0.2898 -0.0027 0.0419 1.0000 Uiso . . . . . .
H361 H -0.1052 0.1924 0.4033 0.0248 1.0000 Uiso . . . . . .
H381 H -0.2834 0.1785 0.5430 0.0263 1.0000 Uiso . . . . . .
H391 H -0.5106 0.1258 0.5077 0.0269 1.0000 Uiso . . . . . .
H401 H -0.6792 0.0354 0.3122 0.0252 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.83(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 . C1 2_566 1.9144(18) yes
Ni1 . N2 2_566 2.8105(15) yes
Ni1 . S1 2_566 2.1968(4) yes
Ni1 . S1 . 2.1968(4) yes
Ni1 . N2 . 2.8105(15) yes
Ni1 . C1 . 1.9144(18) yes
S1 . C3 . 1.7273(19) yes
C3 . N2 . 1.387(2) yes
C3 . C11 . 1.366(3) yes
N2 . C1 . 1.367(2) yes
N2 . C8 . 1.395(2) yes
C1 . N1 . 1.366(2) yes
N1 . C7 . 1.391(2) yes
N1 . C12 . 1.446(2) yes
C7 . C8 . 1.366(3) yes
C7 . H71 . 0.955 no
C8 . C9 . 1.424(3) yes
C9 . C10 . 1.360(3) yes
C9 . H91 . 0.955 no
C10 . C11 . 1.430(3) yes
C10 . H101 . 0.957 no
C11 . H111 . 0.958 no
C12 . C13 . 1.399(3) yes
C12 . C18 . 1.395(3) yes
C13 . C14 . 1.389(3) yes
C13 . C20 . 1.501(3) yes
C14 . C15 . 1.394(3) yes
C14 . H141 . 0.959 no
C15 . C16 . 1.505(3) yes
C15 . C17 . 1.388(3) yes
C16 . H161 . 0.952 no
C16 . H162 . 0.954 no
C16 . H163 . 0.950 no
C17 . C18 . 1.394(3) yes
C17 . H171 . 0.955 no
C18 . C19 . 1.501(3) yes
C19 . H191 . 0.954 no
C19 . H192 . 0.954 no
C19 . H193 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.951 no
C20 . H203 . 0.952 no
Ni2 . C2 2_455 1.9144(19) yes
Ni2 . N3 2_455 2.8106(15) yes
Ni2 . S2 2_455 2.1936(5) yes
Ni2 . S2 . 2.1936(5) yes
Ni2 . N3 . 2.8106(15) yes
Ni2 . C2 . 1.9144(19) yes
S2 . C23 . 1.728(2) yes
C23 . N3 . 1.388(2) yes
C23 . C40 . 1.368(3) yes
N3 . C2 . 1.373(2) yes
N3 . C37 . 1.398(2) yes
C2 . N4 . 1.369(2) yes
N4 . C27 . 1.448(3) yes
N4 . C36 . 1.387(2) yes
C27 . C28 . 1.397(3) yes
C27 . C33 . 1.395(3) yes
C28 . C29 . 1.502(3) yes
C28 . C30 . 1.394(3) yes
C29 . H291 . 0.955 no
C29 . H292 . 0.949 no
C29 . H293 . 0.953 no
C30 . C31 . 1.397(3) yes
C30 . H301 . 0.957 no
C31 . C32 . 1.384(3) yes
C31 . C35 . 1.512(3) yes
C32 . C33 . 1.397(3) yes
C32 . H321 . 0.961 no
C33 . C34 . 1.504(3) yes
C34 . H341 . 0.958 no
C34 . H342 . 0.950 no
C34 . H343 . 0.952 no
C35 . H351 . 0.953 no
C35 . H352 . 0.956 no
C35 . H353 . 0.946 no
C36 . C37 . 1.364(3) yes
C36 . H361 . 0.959 no
C37 . C38 . 1.426(3) yes
C38 . C39 . 1.360(3) yes
C38 . H381 . 0.954 no
C39 . C40 . 1.430(3) yes
C39 . H391 . 0.959 no
C40 . H401 . 0.959 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 2_566 Ni1 . N2 2_566 25.72(6) yes
C1 2_566 Ni1 . S1 2_566 86.96(6) yes
N2 2_566 Ni1 . S1 2_566 61.40(3) yes
C1 2_566 Ni1 . S1 . 93.04(6) yes
N2 2_566 Ni1 . S1 . 118.60(3) yes
S1 2_566 Ni1 . S1 . 179.99 yes
C1 2_566 Ni1 . N2 . 154.28(6) yes
N2 2_566 Ni1 . N2 . 180.00 yes
S1 2_566 Ni1 . N2 . 118.60(3) yes
S1 . Ni1 . N2 . 61.40(3) yes
C1 2_566 Ni1 . C1 . 179.99 yes
N2 2_566 Ni1 . C1 . 154.28(6) yes
S1 2_566 Ni1 . C1 . 93.04(6) yes
S1 . Ni1 . C1 . 86.96(6) yes
N2 . Ni1 . C1 . 25.72(6) yes
Ni1 . S1 . C3 . 100.12(7) yes
S1 . C3 . N2 . 113.42(13) yes
S1 . C3 . C11 . 129.56(16) yes
N2 . C3 . C11 . 117.00(17) yes
C3 . N2 . Ni1 . 84.99(10) yes
C3 . N2 . C1 . 122.25(16) yes
Ni1 . N2 . C1 . 37.43(9) yes
C3 . N2 . C8 . 124.17(16) yes
Ni1 . N2 . C8 . 150.81(13) yes
C1 . N2 . C8 . 113.41(16) yes
N2 . C1 . Ni1 . 116.85(13) yes
N2 . C1 . N1 . 102.57(15) yes
Ni1 . C1 . N1 . 140.56(14) yes
C1 . N1 . C7 . 112.06(16) yes
C1 . N1 . C12 . 125.73(15) yes
C7 . N1 . C12 . 121.64(15) yes
N1 . C7 . C8 . 107.20(16) yes
N1 . C7 . H71 . 126.2 no
C8 . C7 . H71 . 126.6 no
N2 . C8 . C7 . 104.76(16) yes
N2 . C8 . C9 . 117.91(18) yes
C7 . C8 . C9 . 137.28(19) yes
C8 . C9 . C10 . 118.45(18) yes
C8 . C9 . H91 . 120.5 no
C10 . C9 . H91 . 121.0 no
C9 . C10 . C11 . 121.76(18) yes
C9 . C10 . H101 . 119.1 no
C11 . C10 . H101 . 119.1 no
C10 . C11 . C3 . 120.68(18) yes
C10 . C11 . H111 . 119.8 no
C3 . C11 . H111 . 119.6 no
N1 . C12 . C13 . 118.09(17) yes
N1 . C12 . C18 . 119.55(17) yes
C13 . C12 . C18 . 122.36(18) yes
C12 . C13 . C14 . 117.51(18) yes
C12 . C13 . C20 . 121.42(17) yes
C14 . C13 . C20 . 121.07(17) yes
C13 . C14 . C15 . 122.07(18) yes
C13 . C14 . H141 . 118.9 no
C15 . C14 . H141 . 119.0 no
C14 . C15 . C16 . 119.84(18) yes
C14 . C15 . C17 . 118.44(18) yes
C16 . C15 . C17 . 121.68(18) yes
C15 . C16 . H161 . 109.8 no
C15 . C16 . H162 . 109.7 no
H161 . C16 . H162 . 108.9 no
C15 . C16 . H163 . 110.0 no
H161 . C16 . H163 . 109.2 no
H162 . C16 . H163 . 109.1 no
C15 . C17 . C18 . 121.85(18) yes
C15 . C17 . H171 . 119.1 no
C18 . C17 . H171 . 119.1 no
C12 . C18 . C17 . 117.71(18) yes
C12 . C18 . C19 . 121.06(19) yes
C17 . C18 . C19 . 121.22(19) yes
C18 . C19 . H191 . 109.8 no
C18 . C19 . H192 . 109.8 no
H191 . C19 . H192 . 108.8 no
C18 . C19 . H193 . 110.2 no
H191 . C19 . H193 . 109.1 no
H192 . C19 . H193 . 109.1 no
C13 . C20 . H201 . 109.7 no
C13 . C20 . H202 . 109.6 no
H201 . C20 . H202 . 109.3 no
C13 . C20 . H203 . 109.7 no
H201 . C20 . H203 . 109.3 no
H202 . C20 . H203 . 109.2 no
C2 2_455 Ni2 . N3 2_455 25.90(7) yes
C2 2_455 Ni2 . S2 2_455 87.38(6) yes
N3 2_455 Ni2 . S2 2_455 61.52(3) yes
C2 2_455 Ni2 . S2 . 92.62(6) yes
N3 2_455 Ni2 . S2 . 118.48(3) yes
S2 2_455 Ni2 . S2 . 179.99 yes
C2 2_455 Ni2 . N3 . 154.10(7) yes
N3 2_455 Ni2 . N3 . 180.00 yes
S2 2_455 Ni2 . N3 . 118.48(3) yes
S2 . Ni2 . N3 . 61.52(3) yes
C2 2_455 Ni2 . C2 . 179.99 yes
N3 2_455 Ni2 . C2 . 154.10(7) yes
S2 2_455 Ni2 . C2 . 92.62(6) yes
S2 . Ni2 . C2 . 87.38(6) yes
N3 . Ni2 . C2 . 25.90(7) yes
Ni2 . S2 . C23 . 100.08(7) yes
S2 . C23 . N3 . 113.55(14) yes
S2 . C23 . C40 . 129.49(16) yes
N3 . C23 . C40 . 116.94(17) yes
C23 . N3 . Ni2 . 84.84(11) yes
C23 . N3 . C2 . 122.27(16) yes
Ni2 . N3 . C2 . 37.53(9) yes
C23 . N3 . C37 . 124.29(16) yes
Ni2 . N3 . C37 . 150.85(13) yes
C2 . N3 . C37 . 113.33(16) yes
N3 . C2 . Ni2 . 116.56(13) yes
N3 . C2 . N4 . 102.24(15) yes
Ni2 . C2 . N4 . 141.18(15) yes
C2 . N4 . C27 . 128.05(16) yes
C2 . N4 . C36 . 112.32(16) yes
C27 . N4 . C36 . 119.30(16) yes
N4 . C27 . C28 . 117.96(17) yes
N4 . C27 . C33 . 119.42(18) yes
C28 . C27 . C33 . 122.36(19) yes
C27 . C28 . C29 . 121.38(18) yes
C27 . C28 . C30 . 117.79(19) yes
C29 . C28 . C30 . 120.83(19) yes
C28 . C29 . H291 . 109.9 no
C28 . C29 . H292 . 110.0 no
H291 . C29 . H292 . 109.2 no
C28 . C29 . H293 . 109.7 no
H291 . C29 . H293 . 108.8 no
H292 . C29 . H293 . 109.3 no
C28 . C30 . C31 . 121.5(2) yes
C28 . C30 . H301 . 119.1 no
C31 . C30 . H301 . 119.3 no
C30 . C31 . C32 . 118.7(2) yes
C30 . C31 . C35 . 119.7(2) yes
C32 . C31 . C35 . 121.5(2) yes
C31 . C32 . C33 . 121.9(2) yes
C31 . C32 . H321 . 118.9 no
C33 . C32 . H321 . 119.2 no
C32 . C33 . C27 . 117.6(2) yes
C32 . C33 . C34 . 120.8(2) yes
C27 . C33 . C34 . 121.6(2) yes
C33 . C34 . H341 . 109.7 no
C33 . C34 . H342 . 110.3 no
H341 . C34 . H342 . 108.8 no
C33 . C34 . H343 . 110.1 no
H341 . C34 . H343 . 108.6 no
H342 . C34 . H343 . 109.3 no
C31 . C35 . H351 . 109.6 no
C31 . C35 . H352 . 109.5 no
H351 . C35 . H352 . 108.7 no
C31 . C35 . H353 . 110.2 no
H351 . C35 . H353 . 109.6 no
H352 . C35 . H353 . 109.3 no
N4 . C36 . C37 . 107.39(17) yes
N4 . C36 . H361 . 125.8 no
C37 . C36 . H361 . 126.8 no
N3 . C37 . C36 . 104.72(17) yes
N3 . C37 . C38 . 117.89(18) yes
C36 . C37 . C38 . 137.22(18) yes
C37 . C38 . C39 . 118.13(18) yes
C37 . C38 . H381 . 120.6 no
C39 . C38 . H381 . 121.3 no
C38 . C39 . C40 . 122.27(19) yes
C38 . C39 . H391 . 118.8 no
C40 . C39 . H391 . 118.9 no
C39 . C40 . C23 . 120.44(19) yes
C39 . C40 . H401 . 119.9 no
C23 . C40 . H401 . 119.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C9 . H91 . C15 2_666 159 0.95 2.60 3.509(3) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
