# Electronic Supplementary Material (ESI) for Nanoscale Advances.
# 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_1_lt_cu
_database_code_depnum_ccdc_archive 'CCDC 2132841'
loop_
_audit_author_name
_audit_author_address
'Puneet Sood'
;Indian Institute of Technology Mandi
India
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_audit_creation_date             2021-12-31
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Ni O44 W12, 6(C5 H6 N2)'
_chemical_formula_sum            'C30 H36 N12 Ni O44 W12'
_chemical_formula_weight         3533.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C186 H162 N36 O36 P3 W36 Ni1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x+2/3, y+1/3, z+1/3'
5 '-y+2/3, x-y+1/3, z+1/3'
6 '-x+y+2/3, -x+1/3, z+1/3'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-x, -y, -z'
11 'y, -x+y, -z'
12 'x-y, x, -z'
13 '-x+2/3, -y+1/3, -z+1/3'
14 'y+2/3, -x+y+1/3, -z+1/3'
15 'x-y+2/3, x+1/3, -z+1/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.9309(14)
_cell_length_b                   21.9309(14)
_cell_length_c                   10.3647(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4317.2(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3563
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.7170
_cell_measurement_theta_min      4.0000
_exptl_absorpt_coefficient_mu    44.371
_exptl_absorpt_correction_T_max  0.002
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    4.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trigonal
_exptl_crystal_F_000             4704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -6 -6 0.1003
-9 -5 0 0.0777
-1 8 -5 0.1291
12 -12 -1 0.0827
-1 -12 2 0.0541
-11 3 4 0.0909
12 -1 -1 0.0582
-1 8 5 0.0636
12 -8 4 0.0641
2 -11 -4 0.0812
-10 -2 -2 0.0854
-14 7 -1 0.1423
-2 3 -7 0.1014
6 3 -5 0.0766
6 8 1 0.0575

_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.141
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.9953 -6.0409 -5.9856 0.0123 0.1989 0.9959
-8.9771 -5.0130 0.0068 0.9069 0.3772 -0.1621
-1.0445 7.9726 -4.9981 -0.6484 0.6037 0.3683
12.0297 -12.0070 -0.9906 0.2170 -0.6233 0.7344
-0.9512 -11.9986 2.0075 1.0208 -0.2744 0.0010
-10.9889 3.0199 3.9931 0.4737 0.1938 -0.8525
11.9921 -0.9967 -1.0005 -0.6337 -0.4977 0.4964
-1.0090 8.0405 4.9843 -0.4734 -0.3245 -0.7747
12.0338 -7.9693 3.9970 -0.0049 -1.0417 0.0764
2.0221 -11.0356 -3.9836 0.6652 0.1492 0.7553
-9.9938 -2.0246 -1.9921 0.6977 0.6454 -0.0285
-14.0184 6.9869 -1.0009 0.2503 0.8483 -0.4577
-2.0338 2.9534 -6.9898 -0.2389 0.7805 0.6751
5.9681 2.9744 -4.9954 -0.6663 0.2088 0.6868
5.9723 8.0198 0.9895 -0.9480 -0.2910 -0.1072

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6943
_diffrn_reflns_theta_full        67.01
_diffrn_reflns_theta_max         67.01
_diffrn_reflns_theta_min         4.03
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00 119.00   1.00    1.00    --   25.57 178.00  30.00   62
  2  ω      1.00  80.00   1.00    1.00    --   25.57 -99.00-150.00   79
  3  ω     57.00 119.00   1.00    1.00    --   25.57 178.00 -60.00   62
  4  ω    100.00 150.00   1.00    1.00    --   66.78 111.00-180.00   50
  5  ω    102.00 150.00   1.00    1.00    --   66.78 107.00-138.00   48
  6  ω    100.00 150.00   1.00    1.00    --   66.78 111.00 -30.00   50
  7  ω    100.00 150.00   1.00    1.00    --   66.78 111.00  90.00   50
  8  ω     85.00 144.00   1.00    1.00    --   66.78 141.00  36.00   59
  9  ω    100.00 150.00   1.00    1.00    --   66.78 111.00 -60.00   50
 10  ω     86.00 178.00   1.00    1.00    --  108.00 138.00 -60.00   92
 11  ω    101.00 178.00   1.00    1.00    --  108.00 104.00   0.00   77
 12  ω    101.00 178.00   1.00    1.00    --  108.00 104.00 -90.00   77
 13  ω    101.00 178.00   1.00    1.00    --  108.00 104.00-120.00   77
 14  ω    101.00 178.00   1.00    1.00    --  108.00 104.00  30.00   77
 15  ω     63.00 178.00   1.00    1.00    --  108.00  43.00  60.00  115
 16  ω    -13.00 102.00   1.00    1.00    --   25.57  57.00 -90.00  115
 17  ω    -17.00 109.00   1.00    1.00    --   25.57  77.00  90.00  126
 18  ω     24.00 150.00   1.00    1.00    --   66.78  77.00-150.00  126
 19  ω     30.00 142.00   1.00    1.00    --   66.78  61.00  90.00  112
 20  ω    -17.00 152.00   1.00    1.00    --   66.78  15.00  30.00  169
 21  ω     22.00 146.00   1.00    1.00    --   66.78  45.00-180.00  124
 22  ω    101.00 178.00   1.00    1.00    --  108.00 104.00 120.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0577602000
_diffrn_orient_matrix_UB_12      -0.0774467000
_diffrn_orient_matrix_UB_13      0.0182545000
_diffrn_orient_matrix_UB_21      -0.0483217000
_diffrn_orient_matrix_UB_22      0.0111586000
_diffrn_orient_matrix_UB_23      -0.0928943000
_diffrn_orient_matrix_UB_31      0.0300473000
_diffrn_orient_matrix_UB_32      -0.0216204000
_diffrn_orient_matrix_UB_33      -0.1144635000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1543
_reflns_number_total             1716
_reflns_odcompleteness_completeness 99.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.119
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.463
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1503P)²+54.7886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2050
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C5(H5), C1(H1)
2.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
W1 W 0.23065(4) 0.47969(3) 0.66816(7) 0.0519(4) Uani 1 d . . 1 . . .
W2 W 0.23754(4) 0.57553(4) 0.38500(7) 0.0589(4) Uani 1 d . . 1 . . .
Ni1 Ni 0.3333 0.6667 0.6667 0.0656(18) Uani 1 d . . 6 S T P
O4 O 0.1803(7) 0.3898(6) 0.6711(13) 0.073(3) Uani 1 d . . 1 . . .
O2 O 0.2563(7) 0.4987(10) 0.8470(15) 0.096(5) Uani 1 d . . 1 . . .
O6 O 0.3285(7) 0.5925(7) 0.3472(19) 0.092(5) Uani 1 d . . 1 . . .
O5 O 0.2260(9) 0.4986(9) 0.4904(14) 0.090(5) Uani 1 d . . 1 . . .
O3 O 0.3218(7) 0.4938(10) 0.6361(15) 0.104(6) Uani 1 d . . 1 . . .
O7 O 0.1917(9) 0.5322(8) 0.2506(13) 0.086(4) Uani 1 d . . 1 . . .
O1 O 0.3333 0.6667 0.823(3) 0.117(10) Uani 1 d . . 3 S T P
O0AA O 0.3304(9) 0.6007(10) 0.7118(17) 0.094(4) Uani 1 d . . 1 . . .
N2 N 0.1237(11) 0.4660(12) 0.007(2) 0.099(6) Uani 1 d . . 1 . . .
C3 C -0.0135(15) 0.3535(14) 0.046(2) 0.086(6) Uani 1 d . . 1 . . .
C4 C 0.0059(14) 0.4248(14) 0.062(3) 0.110(10) Uani 1 d . . 1 . . .
H4 H -0.0289 0.4359 0.0801 0.131 Uiso 1 calc . . 1 R . .
C2 C 0.0399(14) 0.3420(18) 0.015(3) 0.104(8) Uani 1 d . . 1 . . .
H2 H 0.0312 0.2961 0.0063 0.125 Uiso 1 calc . . 1 R . .
C5 C 0.076(2) 0.479(2) 0.052(3) 0.125(10) Uani 1 d . . 1 . . .
H5 H 0.0878 0.5248 0.0766 0.150 Uiso 1 calc . . 1 R . .
C1 C 0.1067(16) 0.3973(15) -0.003(3) 0.114(10) Uani 1 d . . 1 . . .
H1 H 0.1423 0.3875 -0.0219 0.137 Uiso 1 calc . . 1 R . .
N1 N -0.0769(11) 0.3032(12) 0.065(3) 0.114(8) Uani 1 d . . 1 . . .
H1A H -0.0867 0.2601 0.0579 0.137 Uiso 1 calc . . 1 R . .
H1B H -0.1094 0.3126 0.0839 0.137 Uiso 1 calc . . 1 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
W1 O4 1.712(11) . ?
W1 O2 1.921(14) . ?
W1 O5 1.903(13) . ?
W1 O3 1.894(13) . ?
W1 O3 1.908(13) 14_456 ?
W1 O0AA 2.496(18) . ?
W1 O0AA 2.466(17) 14_456 ?
W2 O2 1.902(14) 14_456 ?
W2 O6 1.924(14) 3_565 ?
W2 O6 1.878(15) . ?
W2 O5 1.917(12) . ?
W2 O7 1.703(12) . ?
W2 O1 2.428(19) 13_566 ?
Ni1 O1 1.62(4) . ?
Ni1 O1 1.62(4) 13_566 ?
Ni1 O0AA 1.491(18) . ?
Ni1 O0AA 1.491(18) 13_566 ?
Ni1 O0AA 1.491(18) 15_556 ?
Ni1 O0AA 1.491(18) 14_456 ?
Ni1 O0AA 1.491(18) 3_565 ?
Ni1 O0AA 1.491(18) 2_665 ?
O2 W2 1.902(14) 15_556 ?
O6 W2 1.924(14) 2_665 ?
O3 W1 1.908(13) 15_556 ?
O1 W2 2.427(19) 15_556 ?
O1 W2 2.428(19) 14_456 ?
O1 W2 2.428(19) 13_566 ?
O0AA W1 2.465(17) 15_556 ?
O0AA O0AA 1.70(2) 14_456 ?
O0AA O0AA 1.70(2) 15_556 ?
N2 C5 1.32(4) . ?
N2 C1 1.36(4) . ?
C3 C4 1.41(4) . ?
C3 C2 1.35(4) . ?
C3 N1 1.29(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.39(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.37(4) . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?

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
O4 W1 O2 100.6(7) . . ?
O4 W1 O5 101.2(7) . . ?
O4 W1 O3 102.2(7) . . ?
O4 W1 O3 100.7(8) . 14_456 ?
O4 W1 O0AA 159.9(6) . . ?
O4 W1 O0AA 160.1(7) . 14_456 ?
O2 W1 O0AA 92.9(7) . 14_456 ?
O2 W1 O0AA 65.7(7) . . ?
O5 W1 O2 158.3(8) . . ?
O5 W1 O3 87.1(6) . 14_456 ?
O5 W1 O0AA 66.0(7) . 14_456 ?
O5 W1 O0AA 93.3(7) . . ?
O3 W1 O2 87.9(6) . . ?
O3 W1 O2 88.6(7) 14_456 . ?
O3 W1 O5 87.8(7) . . ?
O3 W1 O3 157.1(11) . 14_456 ?
O3 W1 O0AA 93.8(8) 14_456 . ?
O3 W1 O0AA 64.8(7) 14_456 14_456 ?
O3 W1 O0AA 64.3(6) . . ?
O3 W1 O0AA 92.9(8) . 14_456 ?
O0AA W1 O0AA 40.0(7) 14_456 . ?
O2 W2 O6 84.6(6) 14_456 3_565 ?
O2 W2 O5 86.7(5) 14_456 . ?
O2 W2 O1 94.7(8) 14_456 13_566 ?
O6 W2 O2 156.6(8) . 14_456 ?
O6 W2 O6 91.8(7) . 3_565 ?
O6 W2 O5 87.3(6) . . ?
O6 W2 O1 62.9(7) 3_565 13_566 ?
O6 W2 O1 63.4(7) . 13_566 ?
O5 W2 O6 156.0(8) . 3_565 ?
O5 W2 O1 95.7(8) . 13_566 ?
O7 W2 O2 101.2(8) . 14_456 ?
O7 W2 O6 102.2(8) . . ?
O7 W2 O6 102.4(8) . 3_565 ?
O7 W2 O5 101.2(8) . . ?
O7 W2 O1 157.4(10) . 13_566 ?
O1 Ni1 O1 179.998(2) . 13_566 ?
O0AA Ni1 O1 71.7(7) 13_566 13_566 ?
O0AA Ni1 O1 71.7(7) 3_565 . ?
O0AA Ni1 O1 108.3(7) . 13_566 ?
O0AA Ni1 O1 108.3(7) 13_566 . ?
O0AA Ni1 O1 108.3(7) 15_556 . ?
O0AA Ni1 O1 108.3(7) 2_665 13_566 ?
O0AA Ni1 O1 71.7(7) 14_456 13_566 ?
O0AA Ni1 O1 71.7(7) 15_556 13_566 ?
O0AA Ni1 O1 71.7(7) . . ?
O0AA Ni1 O1 108.3(7) 3_565 13_566 ?
O0AA Ni1 O1 71.7(7) 2_665 . ?
O0AA Ni1 O1 108.3(7) 14_456 . ?
O0AA Ni1 O0AA 69.4(7) 14_456 . ?
O0AA Ni1 O0AA 179.996(3) 13_566 . ?
O0AA Ni1 O0AA 69.4(7) 2_665 13_566 ?
O0AA Ni1 O0AA 179.997(5) 3_565 15_556 ?
O0AA Ni1 O0AA 110.6(7) 15_556 13_566 ?
O0AA Ni1 O0AA 69.4(7) 15_556 2_665 ?
O0AA Ni1 O0AA 69.4(7) 15_556 . ?
O0AA Ni1 O0AA 110.6(7) 2_665 . ?
O0AA Ni1 O0AA 179.993(5) 2_665 14_456 ?
O0AA Ni1 O0AA 69.3(7) 3_565 13_566 ?
O0AA Ni1 O0AA 110.6(7) 3_565 . ?
O0AA Ni1 O0AA 110.6(7) 14_456 13_566 ?
O0AA Ni1 O0AA 110.7(7) 15_556 14_456 ?
O0AA Ni1 O0AA 69.3(7) 3_565 14_456 ?
O0AA Ni1 O0AA 110.6(7) 3_565 2_665 ?
W2 O2 W1 138.2(10) 15_556 . ?
W2 O6 W2 138.4(10) . 2_665 ?
W1 O5 W2 138.2(10) . . ?
W1 O3 W1 138.6(9) . 15_556 ?
W2 O1 W2 94.1(10) 15_556 14_456 ?
W2 O1 W2 94.1(10) 15_556 13_566 ?
W2 O1 W2 94.1(10) 13_566 14_456 ?
Ni1 O1 W2 122.3(7) . 13_566 ?
Ni1 O1 W2 122.3(7) . 14_456 ?
Ni1 O1 W2 122.3(7) . 15_556 ?
W1 O0AA W1 91.6(6) 15_556 . ?
Ni1 O0AA W1 124.4(9) . . ?
Ni1 O0AA W1 126.3(10) . 15_556 ?
Ni1 O0AA O0AA 55.3(3) . 15_556 ?
Ni1 O0AA O0AA 55.3(3) . 14_456 ?
O0AA O0AA W1 133.2(14) 14_456 15_556 ?
O0AA O0AA W1 69.0(8) 14_456 . ?
O0AA O0AA W1 71.0(9) 15_556 15_556 ?
O0AA O0AA W1 134.7(15) 15_556 . ?
O0AA O0AA O0AA 92.6(15) 15_556 14_456 ?
C5 N2 C1 118(3) . . ?
C2 C3 C4 115(3) . . ?
N1 C3 C4 122(2) . . ?
N1 C3 C2 123(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C1 121(3) . . ?
C1 C2 H2 119.7 . . ?
N2 C5 C4 120(3) . . ?
N2 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N2 C1 C2 123(3) . . ?
N2 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 N1 H1A 120.0 . . ?
C3 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?

_olex2_date_sample_data_collection 2021-12-29
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.963
_oxdiff_exptl_absorpt_empirical_full_min 0.357
