# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_NCF-3-Ni
_database_code_depnum_ccdc_archive 'CCDC 2090033'
loop_
_audit_author_name
_audit_author_address
'Juan Li'
;SooChow University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H70 Ga10 N15 Ni3 S20 Sb1, 1(H2 O)'
_chemical_formula_sum            'C24 H72 Ga10 N15 Ni3 O S20 Sb'
_chemical_formula_weight         2223.24
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   19.1266(9)
_cell_length_b                   19.1266(9)
_cell_length_c                   19.1266(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6997.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    119.95
_cell_measurement_theta_max      25.349
_cell_measurement_theta_min      2.381
_shelx_estimated_absorpt_T_max   0.561
_shelx_estimated_absorpt_T_min   0.540
_exptl_absorpt_coefficient_mu    5.581
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6092
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0846 before and 0.0738 after correction.
The Ratio of minimum to maximum transmission is 0.8175.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'blackish violet'
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32138
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.012
_diffrn_ambient_temperature      119.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4008
_reflns_number_total             4290
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.420(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0213
_refine_ls_restrained_S_all      1.065
_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)+(0.0038P)²+7.6491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0472
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.580(11)
 0.420(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All S(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Rigid bond restraints
 N5, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N5) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H1(0.33333) O1(0.33333) H1E(0.33333) H1F(0.33333)
6.a Free rotating group:
 O1(H1E,H1F)
6.b Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), N4(H4)
6.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N5(H5A,H5B), C1(H1C,H1D), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5C,H5D), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
6.d Tetrahedral OH refined with riding coordinates:
 S1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.06566(2) 0.93434(2) 0.43434(2) 0.01444(14) Uani 1 3 d S T P . .
Ga4 Ga 0.22682(3) 0.99855(3) 0.51642(3) 0.01368(13) Uani 1 1 d . . . . .
Ga3 Ga 0.34808(3) 0.85970(3) 0.50781(3) 0.01362(13) Uani 1 1 d . . . . .
Ga2 Ga 0.39984(3) 1.04665(3) 0.46743(3) 0.01383(13) Uani 1 1 d . . . . .
Ga1 Ga 0.57788(3) 1.07788(3) 0.42212(3) 0.0167(2) Uani 1 3 d S T P . .
Ni1 Ni 0.27951(4) 0.64432(4) 0.49162(4) 0.02209(17) Uani 1 1 d . . . . .
S1 S 0.64678(8) 1.14678(8) 0.35322(8) 0.0319(7) Uani 1 3 d S T P . .
H1 H 0.671313 1.112218 0.306959 0.038 Uiso 0.3333 1 calc R U P . .
S2 S 0.46687(7) 1.11162(7) 0.39834(7) 0.0162(3) Uani 1 1 d . . . . .
S3 S 0.28830(7) 1.07542(8) 0.45119(7) 0.0165(3) Uani 1 1 d . . . . .
S4 S 0.41622(6) 0.92978(7) 0.43747(7) 0.0131(3) Uani 1 1 d . . . . .
S5 S 0.37449(7) 0.87449(7) 0.62551(7) 0.0135(5) Uani 1 3 d S T P . .
S6 S 0.36799(7) 0.74840(7) 0.47840(7) 0.0161(3) Uani 1 1 d . . . . .
S7 S 0.23578(7) 0.88373(7) 0.48752(8) 0.0169(3) Uani 1 1 d . . . . .
S8 S 0.11217(7) 1.02920(7) 0.50425(8) 0.0179(3) Uani 1 1 d . . . . .
N1 N 0.2255(2) 0.7028(3) 0.5672(3) 0.0264(12) Uani 1 1 d . . . . .
H1A H 0.230801 0.749150 0.557670 0.032 Uiso 1 1 calc R U . . .
H1B H 0.179146 0.692627 0.564541 0.032 Uiso 1 1 calc R U . . .
N2 N 0.3305(2) 0.6069(2) 0.5828(3) 0.0217(11) Uani 1 1 d . . . . .
H2 H 0.380861 0.597125 0.572582 0.026 Uiso 1 1 calc R U . . .
N3 N 0.2413(3) 0.5396(3) 0.4891(3) 0.0283(12) Uani 1 1 d . . . . .
H3 H 0.190640 0.539588 0.502123 0.034 Uiso 1 1 calc R U . . .
N4 N 0.3319(3) 0.6084(3) 0.3994(3) 0.0453(17) Uani 1 1 d . . . . .
H4 H 0.383154 0.616357 0.406012 0.054 Uiso 1 1 calc R U . . .
N5 N 0.2137(3) 0.6913(4) 0.4163(3) 0.0506(18) Uani 1 1 d . U . . .
H5A H 0.168481 0.680142 0.425899 0.061 Uiso 1 1 calc R U . . .
H5B H 0.218057 0.738593 0.419050 0.061 Uiso 1 1 calc R U . . .
C1 C 0.2500(3) 0.6891(4) 0.6388(3) 0.0349(17) Uani 1 1 d . . . . .
H1C H 0.218908 0.654658 0.661584 0.042 Uiso 1 1 calc R U . . .
H1D H 0.248667 0.732909 0.666375 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3245(3) 0.6610(4) 0.6368(3) 0.0319(16) Uani 1 1 d . . . . .
H2A H 0.357435 0.699539 0.626552 0.038 Uiso 1 1 calc R U . . .
H2B H 0.336782 0.640994 0.682902 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2947(3) 0.5420(3) 0.6049(4) 0.0358(17) Uani 1 1 d . . . . .
H3A H 0.250198 0.553506 0.628725 0.043 Uiso 1 1 calc R U . . .
H3B H 0.324547 0.515656 0.638044 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2805(3) 0.4984(3) 0.5411(4) 0.0396(18) Uani 1 1 d . . . . .
H4A H 0.325309 0.482574 0.520527 0.048 Uiso 1 1 calc R U . . .
H4B H 0.253169 0.456491 0.554335 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2489(4) 0.5111(4) 0.4180(4) 0.044(2) Uani 1 1 d . . . . .
H5C H 0.211482 0.529706 0.387421 0.053 Uiso 1 1 calc R U . . .
H5D H 0.244856 0.459497 0.419087 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3209(4) 0.5325(4) 0.3895(5) 0.062(3) Uani 1 1 d . . . . .
H6A H 0.357959 0.506138 0.414230 0.074 Uiso 1 1 calc R U . . .
H6B H 0.323816 0.520881 0.339096 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3083(5) 0.6537(5) 0.3410(4) 0.063(3) Uani 1 1 d . U . . .
H7A H 0.318858 0.630513 0.295960 0.075 Uiso 1 1 calc R U . . .
H7B H 0.334352 0.698426 0.342432 0.075 Uiso 1 1 calc R U . . .
C8 C 0.2309(5) 0.6684(6) 0.3454(4) 0.068(3) Uani 1 1 d . U . . .
H8A H 0.218085 0.705282 0.311390 0.081 Uiso 1 1 calc R U . . .
H8B H 0.204221 0.625607 0.333731 0.081 Uiso 1 1 calc R U . . .
O1 O 0.1793(17) 0.8024(15) 0.3482(12) 0.082(8) Uani 0.3333 1 d G U P A -1
H1E H 0.164690 0.837976 0.372517 0.124 Uiso 0.3333 1 d G U P A -1
H1F H 0.151444 0.768364 0.360088 0.124 Uiso 0.3333 1 d G 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
Sb1 S8 2.4229(14) 10_655 ?
Sb1 S8 2.4229(14) 7_564 ?
Sb1 S8 2.4230(14) . ?
Ga4 S3 2.2585(15) . ?
Ga4 S6 2.2920(14) 11_466 ?
Ga4 S7 2.2711(15) . ?
Ga4 S8 2.2818(14) . ?
Ga3 S4 2.3033(14) . ?
Ga3 S5 2.3245(10) . ?
Ga3 S6 2.2345(14) . ?
Ga3 S7 2.2306(14) . ?
Ga2 S2 2.2213(15) . ?
Ga2 S3 2.2249(14) . ?
Ga2 S4 2.3289(14) . ?
Ga2 S4 2.3179(13) 11_466 ?
Ga1 S1 2.283(3) . ?
Ga1 S2 2.2653(14) 11_466 ?
Ga1 S2 2.2654(14) . ?
Ga1 S2 2.2653(14) 8_656 ?
Ni1 S6 2.6249(15) . ?
Ni1 N1 2.100(5) . ?
Ni1 N2 2.123(5) . ?
Ni1 N3 2.134(5) . ?
Ni1 N4 2.143(6) . ?
Ni1 N5 2.113(6) . ?
S1 H1 1.2000 8_656 ?
S1 H1 1.2000 11_466 ?
S1 H1 1.2000 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C1 1.469(8) . ?
N2 H2 1.0000 . ?
N2 C2 1.466(8) . ?
N2 C3 1.480(8) . ?
N3 H3 1.0000 . ?
N3 C4 1.474(8) . ?
N3 C5 1.472(8) . ?
N4 H4 1.0000 . ?
N4 C6 1.480(9) . ?
N4 C7 1.483(11) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C8 1.464(11) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.523(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.503(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C5 C6 1.538(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.509(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O1 H1E 0.8695 . ?
O1 H1F 0.8718 . ?

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
S8 Sb1 S8 93.68(5) 10_655 7_564 ?
S8 Sb1 S8 93.69(5) 7_564 . ?
S8 Sb1 S8 93.69(5) 10_655 . ?
S3 Ga4 S6 108.30(5) . 11_466 ?
S3 Ga4 S7 117.11(6) . . ?
S3 Ga4 S8 106.07(5) . . ?
S7 Ga4 S6 114.03(6) . 11_466 ?
S7 Ga4 S8 107.22(5) . . ?
S8 Ga4 S6 102.83(5) . 11_466 ?
S4 Ga3 S5 111.83(7) . . ?
S6 Ga3 S4 108.12(5) . . ?
S6 Ga3 S5 108.83(5) . . ?
S7 Ga3 S4 108.86(5) . . ?
S7 Ga3 S5 110.65(5) . . ?
S7 Ga3 S6 108.46(5) . . ?
S2 Ga2 S3 109.39(6) . . ?
S2 Ga2 S4 108.24(5) . . ?
S2 Ga2 S4 110.81(5) . 11_466 ?
S3 Ga2 S4 109.39(5) . . ?
S3 Ga2 S4 109.79(5) . 11_466 ?
S4 Ga2 S4 109.20(6) 11_466 . ?
S2 Ga1 S1 105.11(4) . . ?
S2 Ga1 S1 105.11(4) 11_466 . ?
S2 Ga1 S1 105.11(4) 8_656 . ?
S2 Ga1 S2 113.46(3) 11_466 8_656 ?
S2 Ga1 S2 113.46(3) 8_656 . ?
S2 Ga1 S2 113.45(3) 11_466 . ?
N1 Ni1 S6 88.80(14) . . ?
N1 Ni1 N2 80.79(19) . . ?
N1 Ni1 N3 110.34(19) . . ?
N1 Ni1 N4 165.5(2) . . ?
N1 Ni1 N5 87.1(2) . . ?
N2 Ni1 S6 92.22(13) . . ?
N2 Ni1 N3 81.9(2) . . ?
N2 Ni1 N4 110.7(2) . . ?
N3 Ni1 S6 158.59(14) . . ?
N3 Ni1 N4 80.8(2) . . ?
N4 Ni1 S6 82.08(15) . . ?
N5 Ni1 S6 89.76(17) . . ?
N5 Ni1 N2 167.7(2) . . ?
N5 Ni1 N3 100.4(2) . . ?
N5 Ni1 N4 81.6(3) . . ?
Ga1 S1 H1 109.472(1) . 11_466 ?
Ga1 S1 H1 109.5 . . ?
Ga1 S1 H1 109.5 . 8_656 ?
H1 S1 H1 109.5 . 11_466 ?
H1 S1 H1 109.5 8_656 11_466 ?
H1 S1 H1 109.5 . 8_656 ?
Ga2 S2 Ga1 105.20(6) . . ?
Ga2 S3 Ga4 105.13(6) . . ?
Ga3 S4 Ga2 109.80(5) . . ?
Ga3 S4 Ga2 108.84(5) . 8_656 ?
Ga2 S4 Ga2 109.51(6) 8_656 . ?
Ga3 S5 Ga3 107.57(6) 11_466 8_656 ?
Ga3 S5 Ga3 107.57(6) 8_656 . ?
Ga3 S5 Ga3 107.57(6) 11_466 . ?
Ga4 S6 Ni1 117.83(6) 8_656 . ?
Ga3 S6 Ga4 106.71(6) . 8_656 ?
Ga3 S6 Ni1 126.04(6) . . ?
Ga3 S7 Ga4 103.27(6) . . ?
Ga4 S8 Sb1 102.52(5) . . ?
Ni1 N1 H1A 109.0 . . ?
Ni1 N1 H1B 109.0 . . ?
H1A N1 H1B 107.8 . . ?
C1 N1 Ni1 112.9(4) . . ?
C1 N1 H1A 109.0 . . ?
C1 N1 H1B 109.0 . . ?
Ni1 N2 H2 110.2 . . ?
C2 N2 Ni1 107.7(4) . . ?
C2 N2 H2 110.2 . . ?
C2 N2 C3 110.7(5) . . ?
C3 N2 Ni1 107.8(4) . . ?
C3 N2 H2 110.2 . . ?
Ni1 N3 H3 109.0 . . ?
C4 N3 Ni1 108.2(4) . . ?
C4 N3 H3 109.0 . . ?
C5 N3 Ni1 109.5(4) . . ?
C5 N3 H3 109.0 . . ?
C5 N3 C4 112.1(5) . . ?
Ni1 N4 H4 107.8 . . ?
C6 N4 Ni1 110.7(5) . . ?
C6 N4 H4 107.8 . . ?
C6 N4 C7 115.7(7) . . ?
C7 N4 Ni1 106.9(5) . . ?
C7 N4 H4 107.8 . . ?
Ni1 N5 H5A 109.3 . . ?
Ni1 N5 H5B 109.3 . . ?
H5A N5 H5B 107.9 . . ?
C8 N5 Ni1 111.8(6) . . ?
C8 N5 H5A 109.3 . . ?
C8 N5 H5B 109.3 . . ?
N1 C1 H1C 109.7 . . ?
N1 C1 H1D 109.7 . . ?
N1 C1 C2 109.7(5) . . ?
H1C C1 H1D 108.2 . . ?
C2 C1 H1C 109.7 . . ?
C2 C1 H1D 109.7 . . ?
N2 C2 C1 110.0(5) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 H3A 110.0 . . ?
N2 C3 H3B 110.0 . . ?
N2 C3 C4 108.4(5) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
N3 C4 C3 110.1(5) . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 H5C 110.0 . . ?
N3 C5 H5D 110.0 . . ?
N3 C5 C6 108.5(6) . . ?
H5C C5 H5D 108.4 . . ?
C6 C5 H5C 110.0 . . ?
C6 C5 H5D 110.0 . . ?
N4 C6 C5 110.1(6) . . ?
N4 C6 H6A 109.6 . . ?
N4 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
N4 C7 H7A 109.3 . . ?
N4 C7 H7B 109.3 . . ?
N4 C7 C8 111.5(6) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
N5 C8 C7 109.1(6) . . ?
N5 C8 H8A 109.9 . . ?
N5 C8 H8B 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
H1E O1 H1F 104.4 . . ?

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 N1 C1 C2 23.2(7) . . . . ?
Ni1 N2 C2 C1 45.1(6) . . . . ?
Ni1 N2 C3 C4 43.1(5) . . . . ?
Ni1 N3 C4 C3 37.5(5) . . . . ?
Ni1 N3 C5 C6 42.8(7) . . . . ?
Ni1 N4 C6 C5 31.7(9) . . . . ?
Ni1 N4 C7 C8 -41.2(8) . . . . ?
Ni1 N5 C8 C7 -31.6(9) . . . . ?
N1 C1 C2 N2 -45.5(7) . . . . ?
N2 C3 C4 N3 -54.8(6) . . . . ?
N3 C5 C6 N4 -49.7(10) . . . . ?
N4 C7 C8 N5 49.2(10) . . . . ?
C2 N2 C3 C4 160.6(5) . . . . ?
C3 N2 C2 C1 -72.5(7) . . . . ?
C4 N3 C5 C6 -77.2(7) . . . . ?
C5 N3 C4 C3 158.3(5) . . . . ?
C6 N4 C7 C8 82.6(9) . . . . ?
C7 N4 C6 C5 -90.1(8) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 1 1.506
1 1 1 1.844
0 0 2 2.130
1 0 2 2.381
0 1 2 2.381
1 1 2 2.608
2 0 3 3.841
0 1 3 3.368
1 2 3 3.986

_platon_squeeze_details          
;
TITL ncf-3-ni_a.res in P2(1)3
CELL   19.1266   19.1266   19.1266     90.00     90.00     90.00
SPGR P213
# Solvent Accessible Volume =       581
# Electrons Found in S.A.V. =        66
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.370 0.370 0.370 !       1.08 eA-3
C102 0.831 0.171 0.670 !       1.06 eA-3
C103 0.796 0.203 0.703 !       0.99 eA-3
C104 0.643 0.797 0.192 !       0.85 eA-3
C105 0.174 0.597 0.780 !       0.81 eA-3
C106 0.732 0.892 0.223 !       0.71 eA-3
C107 0.794 0.111 0.679 !       0.63 eA-3
Q108 0.923 0.220 0.625 !       0.63 eA-3
C109 0.260 0.499 0.748 !       0.62 eA-3
C110 0.540 0.248 0.221 !       0.62 eA-3
Q111 0.154 0.676 0.917 !       0.60 eA-3
Q112 0.224 0.375 0.248 !       0.57 eA-3
C113 0.175 0.565 0.751 !       0.56 eA-3
Q114 0.552 0.824 0.224 !       0.55 eA-3
C115 0.746 0.211 0.558 !       0.54 eA-3
Q116 0.255 0.540 0.778 !       0.53 eA-3
Q117 0.519 0.246 0.168 !       0.53 eA-3
Q118 0.725 0.030 0.690 !       0.53 eA-3
Q119 0.044 0.956 0.456 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.173 0.172 0.673 145 17 ' '
2 0.172 0.672 0.827 145 17 ' '
3 0.327 0.328 0.327 144 17 ' '
4 0.672 0.828 0.173 145 17 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.580(11)
2 0.420(11)

####################################################################### 
# 
# 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_NCF-3-Mn
_database_code_depnum_ccdc_archive 'CCDC 2090031'
loop_
_audit_author_name
_audit_author_address
'Juan Li'
;SooChow University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_audit_creation_date             2021-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
# start Validation Reply Form
_vrf_PLAT342_NCF-3-Mn            
;
PROBLEM: Low Bond Precision on  C-C Bonds
RESPONSE: The diffraction capability of crystalline chalcogenide framework is 
usually weak. Due to the low atomic number of C and N, there seems to be 
some ligand disorder, which makes the bond precision on the C-C bond low, 
but this can be reasonably ignored.
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C96 H280 Ga40 Mn12 N60 S80 Sb4)'
_chemical_formula_sum            'C24 H70 Ga10 Mn3 N15 S20 Sb'
_chemical_formula_weight         2193.94
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   19.1330(4)
_cell_length_b                   19.1330(4)
_cell_length_c                   19.1330(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7004.1(4)
_cell_formula_units_Z            3.99996
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.394
_shelx_estimated_absorpt_T_min   0.316
_exptl_absorpt_coefficient_mu    5.307
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4464
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1241 before and 0.0901 after correction. The Ratio of minimum to maximum transmission is 0.5988. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'blackish violet'
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4300
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.216
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            53185
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.086
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      119.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4671
_reflns_number_total             5163
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.667
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Flack x determined using 2036 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5163
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.163
_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)+(0.0425P)²+22.9356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All S(H) groups
2. Restrained distances
 C8-C7
 1.6 with sigma of 0.02
 N4-C7
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(N4) \\sim
Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Others
 Fixed Sof: H1(0.33333)
5.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), N4(H4)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B), N5(H5A,H5B),
 C8(H8A,H8B), C5(H5C,H5D), C7(H7A,H7B), C6(H6A,H6B)
5.c Tetrahedral OH refined with riding coordinates:
 S1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Sb1 Sb 0.93709(3) 0.43709(3) 0.06291(3) 0.01969(19) Uani 1 3 d S T P . .
Ga4 Ga 0.85961(5) 0.50957(5) 0.34621(5) 0.0218(2) Uani 1 1 d . . . . .
Ga2 Ga 1.04521(5) 0.46868(5) 0.39879(5) 0.0207(2) Uani 1 1 d . . . . .
Ga3 Ga 0.99809(5) 0.51893(5) 0.22493(5) 0.0215(2) Uani 1 1 d . . . . .
Ga1 Ga 1.07734(5) 0.42266(5) 0.57734(5) 0.0277(4) Uani 1 3 d S T P . .
S7 S 0.88374(11) 0.49079(12) 0.23363(11) 0.0268(5) Uani 1 1 d . . . . .
S5 S 0.87262(11) 0.62738(11) 0.37262(11) 0.0207(7) Uani 1 3 d S T P . .
S4 S 0.92878(10) 0.43887(10) 0.41490(10) 0.0198(4) Uani 1 1 d . . . . .
S3 S 1.07402(11) 0.45282(11) 0.28687(11) 0.0252(4) Uani 1 1 d . . . . .
S2 S 1.11157(11) 0.40082(11) 0.46590(11) 0.0253(4) Uani 1 1 d . . . . .
S6 S 0.74857(11) 0.47722(12) 0.36668(11) 0.0254(4) Uani 1 1 d . . . . .
S8 S 1.02846(11) 0.51116(12) 0.11002(11) 0.0263(4) Uani 1 1 d . . . . .
S1 S 1.14588(14) 0.35412(14) 0.64588(14) 0.0573(15) Uani 1 3 d S T P . .
H1 H 1.111322 0.329559 0.692102 0.069 Uiso 0.3333 1 calc R . . . .
Mn1 Mn 0.64689(8) 0.49388(8) 0.27457(8) 0.0330(3) Uani 1 1 d . . . . .
N1 N 0.7073(5) 0.5812(5) 0.2235(4) 0.0387(19) Uani 1 1 d . . . . .
H1A H 0.752556 0.579681 0.237997 0.046 Uiso 1 1 calc R . . . .
H1B H 0.706664 0.575386 0.176342 0.046 Uiso 1 1 calc R . . . .
N2 N 0.6005(5) 0.5901(5) 0.3252(4) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.594265 0.581145 0.376287 0.046 Uiso 1 1 calc R . . . .
C1 C 0.6772(6) 0.6491(6) 0.2412(6) 0.045(3) Uani 1 1 d . . . . .
H1C H 0.638511 0.660044 0.208599 0.054 Uiso 1 1 calc R . . . .
H1D H 0.713216 0.685916 0.236407 0.054 Uiso 1 1 calc R . . . .
N3 N 0.5325(5) 0.4849(5) 0.2439(4) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.528059 0.498910 0.193728 0.050 Uiso 1 1 calc R . . . .
C4 C 0.4918(6) 0.5366(8) 0.2874(6) 0.056(3) Uani 1 1 d . . . . .
H4A H 0.445841 0.545466 0.265441 0.067 Uiso 1 1 calc R . . . .
H4B H 0.483666 0.516994 0.334598 0.067 Uiso 1 1 calc R . . . .
N4 N 0.6073(8) 0.3928(8) 0.3232(8) 0.095(5) Uani 1 1 d D U . . .
H4 H 0.615946 0.396605 0.374553 0.114 Uiso 1 1 calc R . . . .
C2 C 0.6497(6) 0.6482(6) 0.3159(6) 0.043(3) Uani 1 1 d . . . . .
H2A H 0.689207 0.642962 0.348868 0.052 Uiso 1 1 calc R . . . .
H2B H 0.625892 0.692958 0.326195 0.052 Uiso 1 1 calc R . . . .
C3 C 0.5313(6) 0.6032(7) 0.2933(6) 0.051(3) Uani 1 1 d . . . . .
H3A H 0.537411 0.624007 0.246281 0.062 Uiso 1 1 calc R . . . .
H3B H 0.504706 0.636689 0.322403 0.062 Uiso 1 1 calc R . . . .
N5 N 0.7029(7) 0.4203(7) 0.2006(7) 0.081(4) Uani 1 1 d . U . . .
H5A H 0.694312 0.431048 0.155123 0.098 Uiso 1 1 calc R . . . .
H5B H 0.749895 0.420018 0.208248 0.098 Uiso 1 1 calc R . . . .
C8 C 0.6638(11) 0.3398(9) 0.2248(9) 0.090(5) Uani 1 1 d D U . . .
H8A H 0.619273 0.334093 0.199155 0.108 Uiso 1 1 calc R . . . .
H8B H 0.695106 0.300862 0.211184 0.108 Uiso 1 1 calc R . . . .
C5 C 0.5075(8) 0.4128(8) 0.2506(7) 0.065(4) Uani 1 1 d . . . . .
H5C H 0.521571 0.385388 0.209002 0.078 Uiso 1 1 calc R . . . .
H5D H 0.455860 0.412321 0.253591 0.078 Uiso 1 1 calc R . . . .
C7 C 0.6505(11) 0.3359(12) 0.2981(10) 0.112(7) Uani 1 1 d D U . . .
H7A H 0.695606 0.336590 0.323532 0.135 Uiso 1 1 calc R . . . .
H7B H 0.627088 0.291015 0.308710 0.135 Uiso 1 1 calc R . . . .
C6 C 0.5382(9) 0.3805(9) 0.3153(9) 0.086(5) Uani 1 1 d . U . . .
H6A H 0.513120 0.398968 0.356604 0.103 Uiso 1 1 calc R . . . .
H6B H 0.530395 0.329381 0.313706 0.103 Uiso 1 1 calc R . . . .


_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
Sb1 S8 2.424(2) . ?
Sb1 S8 2.424(2) 9_556 ?
Sb1 S8 2.424(2) 8_645 ?
Ga4 S7 2.232(2) . ?
Ga4 S5 2.3234(16) . ?
Ga4 S4 2.304(2) . ?
Ga4 S6 2.247(2) . ?
Ga2 S4 2.320(2) . ?
Ga2 S4 2.320(2) 4_664 ?
Ga2 S3 2.232(2) . ?
Ga2 S2 2.224(2) . ?
Ga3 S7 2.259(2) . ?
Ga3 S3 2.262(2) . ?
Ga3 S6 2.284(2) 4_664 ?
Ga3 S8 2.279(2) . ?
Ga1 S2 2.269(2) . ?
Ga1 S2 2.269(2) 5_566 ?
Ga1 S2 2.269(2) 4_664 ?
Ga1 S1 2.272(5) . ?
S6 Mn1 2.644(3) . ?
Mn1 N1 2.253(8) . ?
Mn1 N2 2.262(9) . ?
Mn1 N3 2.273(9) . ?
Mn1 N4 2.276(13) . ?
Mn1 N5 2.266(11) . ?
N1 C1 1.461(15) . ?
N2 C2 1.467(15) . ?
N2 C3 1.480(14) . ?
C1 C2 1.522(15) . ?
N3 C4 1.509(15) . ?
N3 C5 1.466(15) . ?
C4 C3 1.485(19) . ?
N4 C7 1.448(19) . ?
N4 C6 1.35(2) . ?
N5 C8 1.77(2) . ?
C8 C7 1.43(2) . ?
C5 C6 1.502(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S8 Sb1 S8 93.67(7) . 9_556 ?
S8 Sb1 S8 93.67(7) 9_556 8_645 ?
S8 Sb1 S8 93.67(7) . 8_645 ?
S7 Ga4 S5 110.11(8) . . ?
S7 Ga4 S4 109.70(8) . . ?
S7 Ga4 S6 108.63(8) . . ?
S4 Ga4 S5 112.58(10) . . ?
S6 Ga4 S5 109.30(8) . . ?
S6 Ga4 S4 106.38(8) . . ?
S4 Ga2 S4 109.21(10) . 4_664 ?
S3 Ga2 S4 109.59(8) . 4_664 ?
S3 Ga2 S4 109.34(8) . . ?
S2 Ga2 S4 109.15(8) . . ?
S2 Ga2 S4 110.04(8) . 4_664 ?
S2 Ga2 S3 109.48(8) . . ?
S7 Ga3 S3 116.76(9) . . ?
S7 Ga3 S6 114.45(9) . 4_664 ?
S7 Ga3 S8 107.60(8) . . ?
S3 Ga3 S6 107.42(9) . 4_664 ?
S3 Ga3 S8 107.77(8) . . ?
S8 Ga3 S6 101.58(9) . 4_664 ?
S2 Ga1 S2 113.02(6) . 5_566 ?
S2 Ga1 S2 113.02(6) . 4_664 ?
S2 Ga1 S2 113.02(6) 4_664 5_566 ?
S2 Ga1 S1 105.63(7) . . ?
S2 Ga1 S1 105.63(7) 5_566 . ?
S2 Ga1 S1 105.63(7) 4_664 . ?
Ga4 S7 Ga3 103.48(9) . . ?
Ga4 S5 Ga4 106.96(9) . 4_664 ?
Ga4 S5 Ga4 106.96(9) 4_664 5_566 ?
Ga4 S5 Ga4 106.96(9) . 5_566 ?
Ga4 S4 Ga2 109.18(8) . 5_566 ?
Ga4 S4 Ga2 109.36(8) . . ?
Ga2 S4 Ga2 109.43(9) . 5_566 ?
Ga2 S3 Ga3 105.55(9) . . ?
Ga2 S2 Ga1 105.67(10) . . ?
Ga4 S6 Ga3 107.29(9) . 5_566 ?
Ga4 S6 Mn1 123.11(10) . . ?
Ga3 S6 Mn1 117.91(9) 5_566 . ?
Ga3 S8 Sb1 102.30(8) . . ?
N1 Mn1 S6 90.1(2) . . ?
N1 Mn1 N2 77.5(3) . . ?
N1 Mn1 N3 116.0(3) . . ?
N1 Mn1 N4 167.9(5) . . ?
N1 Mn1 N5 87.0(5) . . ?
N2 Mn1 S6 95.8(2) . . ?
N2 Mn1 N3 78.1(3) . . ?
N2 Mn1 N4 112.7(5) . . ?
N2 Mn1 N5 163.5(5) . . ?
N3 Mn1 S6 150.6(2) . . ?
N3 Mn1 N4 73.8(4) . . ?
N4 Mn1 S6 82.6(3) . . ?
N5 Mn1 S6 89.6(3) . . ?
N5 Mn1 N3 104.3(4) . . ?
N5 Mn1 N4 83.4(6) . . ?
C1 N1 Mn1 110.9(6) . . ?
C2 N2 Mn1 108.2(6) . . ?
C2 N2 C3 113.3(9) . . ?
C3 N2 Mn1 108.2(7) . . ?
N1 C1 C2 110.1(9) . . ?
C4 N3 Mn1 107.7(6) . . ?
C5 N3 Mn1 111.3(8) . . ?
C5 N3 C4 113.6(10) . . ?
C3 C4 N3 110.0(9) . . ?
C7 N4 Mn1 108.3(13) . . ?
C6 N4 Mn1 115.4(10) . . ?
C6 N4 C7 113.0(16) . . ?
N2 C2 C1 110.1(8) . . ?
N2 C3 C4 109.9(10) . . ?
C8 N5 Mn1 100.2(9) . . ?
C7 C8 N5 112.1(14) . . ?
N3 C5 C6 109.4(10) . . ?
C8 C7 N4 112.8(18) . . ?
N4 C6 C5 113.7(13) . . ?

_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_NCF-3-Fe
_database_code_depnum_ccdc_archive 'CCDC 2090032'
loop_
_audit_author_name
_audit_author_address
'Juan Li'
;SooChow University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
# start Validation Reply Form
_vrf_PLAT342_NCF-3-Fe            
;
PROBLEM: Low Bond Precision on  C-C Bonds
RESPONSE: The diffraction capability of crystalline chalcogenide framework is 
usually weak. Due to the low atomic number of C and N, there seems to be 
some ligand disorder, which makes the bond precision on the C-C bond low, 
but this can be reasonably ignored.
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H70.001 Fe3 Ga10 N15 S20 Sb1'
_chemical_formula_sum            'C24 H70 Fe3 Ga10 N15 S20 Sb'
_chemical_formula_weight         2196.67
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   19.1091(9)
_cell_length_b                   19.1091(9)
_cell_length_c                   19.1091(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6977.8(10)
_cell_formula_units_Z            3.99996
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    120.02
_cell_measurement_theta_max      25.221
_cell_measurement_theta_min      2.383
_shelx_estimated_absorpt_T_max   0.482
_shelx_estimated_absorpt_T_min   0.448
_exptl_absorpt_coefficient_mu    5.408
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1173 before and 0.0955 after correction.
The Ratio of minimum to maximum transmission is 0.7488.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4312
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.158
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55168
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      120.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3798
_reflns_number_total             4280
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.025(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.055
_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)+(0.0214P)²+24.9114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0759
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.975(19)
 0.025(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All S(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H1(0.33333)
5.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), N4(H4)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N5(H5A,H5B), C1(H1C,H1D), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5C,H5D), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
5.c Tetrahedral OH refined with riding coordinates:
 S1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb -0.31309(3) -0.68691(3) -0.18691(3) 0.0165(2) Uani 1 3 d S T P . .
Ga1 Ga -0.17281(5) -0.17281(5) -0.17281(5) 0.0222(4) Uani 1 3 d S T P . .
Ga2 Ga -0.20463(5) -0.35116(5) -0.21848(5) 0.0172(2) Uani 1 1 d . . . . .
Ga3 Ga -0.25235(5) -0.52480(5) -0.26868(5) 0.0165(2) Uani 1 1 d . . . . .
Ga4 Ga -0.39040(5) -0.40345(5) -0.25897(5) 0.0167(2) Uani 1 1 d . . . . .
Fe1 Fe -0.60401(7) -0.47429(7) -0.24362(8) 0.0259(3) Uani 1 1 d . . . . .
S1 S -0.10405(14) -0.10405(14) -0.10405(14) 0.0446(13) Uani 1 3 d S T P . .
H1 H -0.045273 -0.104472 -0.126152 0.053 Uiso 0.3333 1 calc R U P . .
S2 S -0.13847(12) -0.28400(12) -0.15015(12) 0.0197(5) Uani 1 1 d . . . . .
S3 S -0.17569(12) -0.46290(12) -0.20279(12) 0.0206(5) Uani 1 1 d . . . . .
S4 S -0.32105(11) -0.33480(10) -0.18842(12) 0.0159(4) Uani 1 1 d . . . . .
S5 S -0.37680(11) -0.37680(11) -0.37680(11) 0.0157(8) Uani 1 3 d S T P . .
S6 S -0.50168(11) -0.38371(12) -0.22920(13) 0.0196(5) Uani 1 1 d . . . . .
S7 S -0.36664(12) -0.51595(11) -0.23950(12) 0.0203(5) Uani 1 1 d . . . . .
S8 S -0.22100(12) -0.63962(11) -0.26064(13) 0.0220(5) Uani 1 1 d . . . . .
N1 N -0.5439(4) -0.5266(4) -0.3266(4) 0.031(2) Uani 1 1 d . . . . .
H1A H -0.497860 -0.514925 -0.322757 0.038 Uiso 1 1 calc R U . . .
H1B H -0.547607 -0.573817 -0.321685 0.038 Uiso 1 1 calc R U . . .
N2 N -0.6481(4) -0.4229(4) -0.3373(5) 0.030(2) Uani 1 1 d . . . . .
H2 H -0.655469 -0.372053 -0.327569 0.036 Uiso 1 1 calc R U . . .
N3 N -0.7155(4) -0.5081(4) -0.2349(5) 0.034(2) Uani 1 1 d . . . . .
H3 H -0.719006 -0.558289 -0.249225 0.040 Uiso 1 1 calc R U . . .
N4 N -0.6365(7) -0.4288(7) -0.1419(6) 0.076(4) Uani 1 1 d . . . . .
H4 H -0.626154 -0.377619 -0.144647 0.091 Uiso 1 1 calc R U . . .
N5 N -0.5488(6) -0.5458(6) -0.1721(6) 0.058(3) Uani 1 1 d . . . . .
H5A H -0.557979 -0.591135 -0.183230 0.070 Uiso 1 1 calc R U . . .
H5B H -0.501800 -0.538616 -0.174091 0.070 Uiso 1 1 calc R U . . .
C1 C -0.5706(7) -0.5053(6) -0.3980(6) 0.043(3) Uani 1 1 d . . . . .
H1C H -0.532414 -0.508543 -0.432813 0.051 Uiso 1 1 calc R U . . .
H1D H -0.608770 -0.537122 -0.412699 0.051 Uiso 1 1 calc R U . . .
C2 C -0.5975(6) -0.4311(6) -0.3945(6) 0.038(3) Uani 1 1 d . . . . .
H2A H -0.557741 -0.398691 -0.387144 0.046 Uiso 1 1 calc R U . . .
H2B H -0.620112 -0.418804 -0.439457 0.046 Uiso 1 1 calc R U . . .
C3 C -0.7161(6) -0.4565(6) -0.3526(7) 0.044(3) Uani 1 1 d . . . . .
H3A H -0.708355 -0.502878 -0.374392 0.053 Uiso 1 1 calc R U . . .
H3B H -0.743173 -0.427279 -0.385660 0.053 Uiso 1 1 calc R U . . .
C4 C -0.7563(6) -0.4650(6) -0.2849(7) 0.046(3) Uani 1 1 d . . . . .
H4A H -0.765564 -0.418375 -0.264262 0.055 Uiso 1 1 calc R U . . .
H4B H -0.801830 -0.487750 -0.294473 0.055 Uiso 1 1 calc R U . . .
C5 C -0.7409(6) -0.5013(6) -0.1642(7) 0.048(3) Uani 1 1 d . . . . .
H5C H -0.726725 -0.542610 -0.136371 0.057 Uiso 1 1 calc R U . . .
H5D H -0.792694 -0.498863 -0.164321 0.057 Uiso 1 1 calc R U . . .
C6 C -0.7109(8) -0.4349(8) -0.1312(8) 0.071(5) Uani 1 1 d . U . . .
H6A H -0.734441 -0.393584 -0.151758 0.085 Uiso 1 1 calc R U . . .
H6B H -0.720806 -0.435207 -0.080366 0.085 Uiso 1 1 calc R U . . .
C7 C -0.5952(11) -0.4552(11) -0.0880(10) 0.090(6) Uani 1 1 d . U . . .
H7A H -0.620214 -0.448848 -0.043098 0.107 Uiso 1 1 calc R U . . .
H7B H -0.551298 -0.427859 -0.085649 0.107 Uiso 1 1 calc R U . . .
C8 C -0.5782(10) -0.5276(10) -0.0961(9) 0.089(5) Uani 1 1 d . U . . .
H8A H -0.620582 -0.555978 -0.087182 0.107 Uiso 1 1 calc R U . . .
H8B H -0.542657 -0.540595 -0.060747 0.107 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
Sb1 S8 2.429(2) . ?
Sb1 S8 2.429(2) 6_444 ?
Sb1 S8 2.429(2) 7_445 ?
Ga1 S1 2.276(5) . ?
Ga1 S2 2.265(2) 3 ?
Ga1 S2 2.265(2) . ?
Ga1 S2 2.265(2) 2 ?
Ga2 S2 2.225(2) . ?
Ga2 S3 2.226(2) . ?
Ga2 S4 2.317(2) 2 ?
Ga2 S4 2.319(2) . ?
Ga3 S3 2.265(2) . ?
Ga3 S6 2.285(2) 2 ?
Ga3 S7 2.260(2) . ?
Ga3 S8 2.280(2) . ?
Ga4 S4 2.301(2) . ?
Ga4 S5 2.3230(16) . ?
Ga4 S6 2.233(2) . ?
Ga4 S7 2.229(2) . ?
Fe1 S6 2.626(3) . ?
Fe1 N1 2.199(8) . ?
Fe1 N2 2.208(9) . ?
Fe1 N3 2.233(8) . ?
Fe1 N4 2.218(11) . ?
Fe1 N5 2.201(10) . ?
S1 H1 1.2000 3 ?
S1 H1 1.2000 2 ?
S1 H1 1.2000 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C1 1.512(15) . ?
N2 H2 1.0000 . ?
N2 C2 1.468(14) . ?
N2 C3 1.478(13) . ?
N3 H3 1.0000 . ?
N3 C4 1.484(14) . ?
N3 C5 1.442(14) . ?
N4 H4 1.0000 . ?
N4 C6 1.441(18) . ?
N4 C7 1.39(2) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C8 1.59(2) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.509(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.512(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C5 C6 1.528(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.43(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

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
S8 Sb1 S8 93.73(8) . 6_444 ?
S8 Sb1 S8 93.73(8) . 7_445 ?
S8 Sb1 S8 93.73(8) 6_444 7_445 ?
S2 Ga1 S1 105.30(7) 2 . ?
S2 Ga1 S1 105.30(7) 3 . ?
S2 Ga1 S1 105.30(7) . . ?
S2 Ga1 S2 113.30(6) 2 3 ?
S2 Ga1 S2 113.30(6) 3 . ?
S2 Ga1 S2 113.30(6) 2 . ?
S2 Ga2 S3 109.46(9) . . ?
S2 Ga2 S4 110.11(9) . 2 ?
S2 Ga2 S4 108.79(9) . . ?
S3 Ga2 S4 109.53(9) . . ?
S3 Ga2 S4 109.52(9) . 2 ?
S4 Ga2 S4 109.42(11) 2 . ?
S3 Ga3 S6 107.97(9) . 2 ?
S3 Ga3 S8 107.17(9) . . ?
S7 Ga3 S3 116.66(9) . . ?
S7 Ga3 S6 114.19(9) . 2 ?
S7 Ga3 S8 108.02(9) . . ?
S8 Ga3 S6 101.54(9) . 2 ?
S4 Ga4 S5 112.25(11) . . ?
S6 Ga4 S4 107.63(9) . . ?
S6 Ga4 S5 108.44(8) . . ?
S7 Ga4 S4 109.56(9) . . ?
S7 Ga4 S5 110.52(9) . . ?
S7 Ga4 S6 108.32(9) . . ?
N1 Fe1 S6 89.2(2) . . ?
N1 Fe1 N2 79.4(3) . . ?
N1 Fe1 N3 114.9(3) . . ?
N1 Fe1 N4 163.1(5) . . ?
N1 Fe1 N5 85.2(4) . . ?
N2 Fe1 S6 94.4(2) . . ?
N2 Fe1 N3 79.9(3) . . ?
N2 Fe1 N4 115.5(5) . . ?
N3 Fe1 S6 153.3(2) . . ?
N4 Fe1 S6 81.9(3) . . ?
N4 Fe1 N3 77.3(4) . . ?
N5 Fe1 S6 89.3(3) . . ?
N5 Fe1 N2 164.1(4) . . ?
N5 Fe1 N3 103.4(4) . . ?
N5 Fe1 N4 80.4(6) . . ?
Ga1 S1 H1 109.5 . 3 ?
Ga1 S1 H1 109.5 . 2 ?
Ga1 S1 H1 109.5 . . ?
H1 S1 H1 109.5 . 3 ?
H1 S1 H1 109.5 . 2 ?
H1 S1 H1 109.5 2 3 ?
Ga2 S2 Ga1 105.32(10) . . ?
Ga2 S3 Ga3 105.39(10) . . ?
Ga2 S4 Ga2 109.54(10) 3 . ?
Ga4 S4 Ga2 109.30(9) . . ?
Ga4 S4 Ga2 109.00(9) . 3 ?
Ga4 S5 Ga4 107.24(9) 2 . ?
Ga4 S5 Ga4 107.24(9) 3 2 ?
Ga4 S5 Ga4 107.24(9) 3 . ?
Ga3 S6 Fe1 118.01(10) 3 . ?
Ga4 S6 Ga3 107.29(9) . 3 ?
Ga4 S6 Fe1 124.82(10) . . ?
Ga4 S7 Ga3 103.17(9) . . ?
Ga3 S8 Sb1 101.93(9) . . ?
Fe1 N1 H1A 109.5 . . ?
Fe1 N1 H1B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
C1 N1 Fe1 110.6(6) . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
Fe1 N2 H2 109.6 . . ?
C2 N2 Fe1 107.8(6) . . ?
C2 N2 H2 109.6 . . ?
C2 N2 C3 112.7(9) . . ?
C3 N2 Fe1 107.6(6) . . ?
C3 N2 H2 109.6 . . ?
Fe1 N3 H3 108.7 . . ?
C4 N3 Fe1 107.0(6) . . ?
C4 N3 H3 108.7 . . ?
C5 N3 Fe1 111.5(7) . . ?
C5 N3 H3 108.7 . . ?
C5 N3 C4 112.1(9) . . ?
Fe1 N4 H4 106.4 . . ?
C6 N4 Fe1 111.6(9) . . ?
C6 N4 H4 106.4 . . ?
C7 N4 Fe1 110.3(12) . . ?
C7 N4 H4 106.4 . . ?
C7 N4 C6 115.2(14) . . ?
Fe1 N5 H5A 110.7 . . ?
Fe1 N5 H5B 110.7 . . ?
H5A N5 H5B 108.8 . . ?
C8 N5 Fe1 105.2(10) . . ?
C8 N5 H5A 110.7 . . ?
C8 N5 H5B 110.7 . . ?
N1 C1 H1C 109.8 . . ?
N1 C1 H1D 109.8 . . ?
H1C C1 H1D 108.3 . . ?
C2 C1 N1 109.2(9) . . ?
C2 C1 H1C 109.8 . . ?
C2 C1 H1D 109.8 . . ?
N2 C2 C1 110.9(9) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3A 109.9 . . ?
N2 C3 H3B 109.9 . . ?
N2 C3 C4 108.9(10) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
N3 C4 C3 110.1(9) . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 H5C 109.8 . . ?
N3 C5 H5D 109.8 . . ?
N3 C5 C6 109.5(9) . . ?
H5C C5 H5D 108.2 . . ?
C6 C5 H5C 109.8 . . ?
C6 C5 H5D 109.8 . . ?
N4 C6 C5 112.3(11) . . ?
N4 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 H7A 108.9 . . ?
N4 C7 H7B 108.9 . . ?
N4 C7 C8 113.6(16) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
N5 C8 H8A 109.0 . . ?
N5 C8 H8B 109.0 . . ?
C7 C8 N5 112.9(14) . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?

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
Fe1 N1 C1 C2 31.8(11) . . . . ?
Fe1 N2 C2 C1 45.8(10) . . . . ?
Fe1 N2 C3 C4 44.4(10) . . . . ?
Fe1 N3 C4 C3 40.8(10) . . . . ?
Fe1 N3 C5 C6 38.1(13) . . . . ?
Fe1 N4 C6 C5 33.1(17) . . . . ?
Fe1 N4 C7 C8 -38.1(19) . . . . ?
Fe1 N5 C8 C7 -33.2(17) . . . . ?
N1 C1 C2 N2 -52.5(13) . . . . ?
N2 C3 C4 N3 -58.9(11) . . . . ?
N3 C5 C6 N4 -47.9(18) . . . . ?
N4 C7 C8 N5 49(2) . . . . ?
C2 N2 C3 C4 163.1(9) . . . . ?
C3 N2 C2 C1 -72.8(12) . . . . ?
C4 N3 C5 C6 -81.8(13) . . . . ?
C5 N3 C4 C3 163.3(9) . . . . ?
C6 N4 C7 C8 89.4(19) . . . . ?
C7 N4 C6 C5 -93.8(17) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 1 1.507
1 1 1 1.846
0 0 2 2.132
0 1 2 2.383

_platon_squeeze_details          
;
TITL NCF-3-Fe in P213 #198
CELL   19.1091   19.1091   19.1091     90.00     90.00     90.00
SPGR P213
# Solvent Accessible Volume =       523
# Electrons Found in S.A.V. =        40
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.187 0.187 0.187 !       1.84 eA-3
Q102 0.484 0.876 0.078 !       0.88 eA-3
Q103 0.732 0.732 0.732 !       0.84 eA-3
Q104 0.531 0.936 0.018 !       0.83 eA-3
Q105 0.964 0.578 0.858 !       0.82 eA-3
C106 0.436 0.481 0.341 !       0.78 eA-3
Q107 0.721 0.017 0.465 !       0.77 eA-3
Q108 0.914 0.483 0.765 !       0.76 eA-3
Q109 0.388 0.018 0.532 !       0.76 eA-3
Q110 0.152 0.356 0.651 !       0.75 eA-3
C111 0.078 0.078 0.078 !       0.74 eA-3
Q112 0.910 0.186 0.595 !       0.67 eA-3
Q113 0.486 0.893 0.001 !       0.67 eA-3
Q114 0.487 0.348 0.501 !       0.62 eA-3
Q115 0.190 0.254 0.191 !       0.61 eA-3
Q116 0.802 0.076 0.991 !       0.61 eA-3
Q117 0.984 0.248 0.463 !       0.61 eA-3
Q118 0.511 0.254 0.781 !       0.61 eA-3
Q119 0.245 0.468 0.982 !       0.60 eA-3
C120 0.316 0.324 0.325 !       0.60 eA-3
C121 0.886 0.103 0.512 !       0.58 eA-3
Q122 0.436 0.219 0.534 !       0.58 eA-3
Q123 0.858 0.170 0.584 !       0.57 eA-3
Q124 0.534 0.894 0.986 !       0.57 eA-3
Q125 0.546 0.811 0.917 !       0.56 eA-3
Q126 0.305 0.343 0.458 !       0.55 eA-3
Q127 0.810 0.693 0.369 !       0.55 eA-3
Q128 0.407 0.266 0.242 !       0.54 eA-3
Q129 0.905 1.004 0.077 !       0.53 eA-3
Q130 0.861 0.044 0.596 !       0.53 eA-3
Q131 0.153 0.668 0.887 !       0.52 eA-3
Q132 0.954 0.796 0.045 !       0.52 eA-3
Q133 0.301 0.468 0.405 !       0.52 eA-3
Q134 0.594 0.920 0.608 !       0.51 eA-3
Q135 0.687 0.172 0.814 !       0.51 eA-3
Q136 0.767 0.188 0.961 !       0.51 eA-3
Q137 0.123 0.826 0.517 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.079 0.079 0.579 107 9 ' '
2 0.009 0.304 0.471 8 1 ' '
3 0.079 0.579 0.921 107 9 ' '
4 -0.009 0.804 0.029 8 1 ' '
5 0.029 0.991 0.804 8 1 ' '
6 0.208 0.528 0.506 10 1 ' '
7 0.304 0.471 0.009 8 1 ' '
8 0.424 0.418 0.419 105 8 ' '
9 0.471 0.006 0.292 10 1 ' '
10 0.581 0.919 0.076 105 8 ' '
11 0.491 0.696 0.971 8 1 ' '
12 0.509 0.196 0.529 8 1 ' '
13 0.529 0.509 0.196 8 1 ' '
14 0.696 0.971 0.491 8 1 ' '
15 0.804 0.029 -0.009 8 1 ' '
16 0.971 0.491 0.696 8 1 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.975(19)
2 0.025(19)

