# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_hubu-px-pbx-salen-ni1
_database_code_depnum_ccdc_archive 'CCDC 2145335'
loop_
_audit_author_name
_audit_author_address
S-Ni
;Hubei University
China
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-01-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H19 N2 Ni O4'
_chemical_formula_sum            'C26 H28 N3 Ni O4'
_chemical_formula_weight         505.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C104 H112 N12 Ni4 O16 '
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4241(3)
_cell_length_b                   14.0617(2)
_cell_length_c                   13.1673(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.797(2)
_cell_angle_gamma                90
_cell_volume                     2366.59(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6816
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.1600
_cell_measurement_theta_min      3.4640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blackish gray'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12376
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.234
_diffrn_reflns_theta_max         67.234
_diffrn_reflns_theta_min         3.458
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  -9.00   0.50    1.23    --  -37.97  65.00  -0.00   84
  2  ω   -108.00  -5.00   0.50    1.23    --  -37.97 -65.00-136.00  206
  3  ω      0.00  28.00   0.50    1.23    --  -37.97  65.00  -0.00   56
  4  ω   -174.00 -65.00   0.50    4.91    --  -98.50 -65.00-136.00  218
  5  ω   -112.00 -38.00   0.50    4.91    --  -98.50  65.00  -0.00  148
  6  ω     48.00  74.00   0.50    4.91    --  112.45 -65.00-136.00   52
  7  ω   -123.00 -97.00   0.50    1.23    --  -37.97 178.00  60.00   52
  8  ω    -70.00 -44.00   0.50    1.23    --  -37.97 178.00  60.00   52
  9  ω     62.00 126.00   0.50    1.23    --   37.97 178.00-120.00  128
 10  ω     63.00 126.00   0.50    1.23    --   37.97 178.00 120.00  126
 11  ω    -74.00 -17.00   0.50    4.91    --  -98.50 111.00-120.00  114
 12  ω    -78.00 -38.00   0.50    4.91    --  -98.50 178.00 -30.00   80
 13  ω    -86.00 -25.00   0.50    4.91    --  -98.50 111.00 120.00  122
 14  ω    116.00 142.00   0.50    4.91    --  112.45  45.00 120.00   52
 15  ω     60.00 110.00   0.50    4.91    --  112.45-111.00-150.00  100
 16  ω     79.00 171.00   0.50    4.91    --  112.45  45.00 -60.00  184
 17  ω     90.00 171.00   0.50    4.91    --  112.45  45.00 -30.00  162
 18  ω    100.00 177.00   0.50    4.91    --  112.45 111.00-180.00  154
 19  ω     31.00 106.00   0.50    4.91    --  112.45 -94.00 120.00  150
 20  ω    108.00 134.00   0.50    4.91    --  112.45  65.00  -0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1130105000
_diffrn_orient_matrix_UB_12      0.0281448000
_diffrn_orient_matrix_UB_13      0.0624688000
_diffrn_orient_matrix_UB_21      0.0016761000
_diffrn_orient_matrix_UB_22      -0.0765106000
_diffrn_orient_matrix_UB_23      0.0842892000
_diffrn_orient_matrix_UB_31      0.0417360000
_diffrn_orient_matrix_UB_32      -0.0732416000
_diffrn_orient_matrix_UB_33      -0.0640086000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3834
_reflns_number_total             4228
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²+0.2328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 O1(H1), C15(H15), C17(H17), C8(H8), C18(H18), C10(H10), C5(H5), C19(H19),
 C13(H13), C11(H11), C3(H3), C12(H12), C4(H4)
2.b Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C1(H1a,H1b,H1c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.46907(2) 0.68655(2) 0.61647(2) 0.04812(12) Uani 1 1 d . . . . .
O3 O 0.38069(9) 0.58400(8) 0.60323(11) 0.0596(3) Uani 1 1 d . . . . .
O2 O 0.34716(9) 0.75591(8) 0.58737(11) 0.0628(3) Uani 1 1 d . . . . .
O4 O 0.22639(11) 0.46593(10) 0.57674(14) 0.0795(4) Uani 1 1 d . . . . .
N2 N 0.59022(10) 0.61456(10) 0.64736(10) 0.0501(3) Uani 1 1 d . . . . .
N1 N 0.55574(11) 0.79155(10) 0.62865(10) 0.0499(3) Uani 1 1 d . . . . .
O1 O 0.15915(13) 0.82218(12) 0.55677(19) 0.1012(6) Uani 1 1 d . . . . .
H1 H 0.175134 0.757678 0.563473 0.121 Uiso 1 1 calc R . . . .
C7 C 0.33757(14) 0.84805(13) 0.58469(13) 0.0553(4) Uani 1 1 d . . . . .
C6 C 0.42116(14) 0.91233(12) 0.59786(12) 0.0544(4) Uani 1 1 d . . . . .
C16 C 0.50851(14) 0.45946(12) 0.62917(12) 0.0528(4) Uani 1 1 d . . . . .
C21 C 0.40521(13) 0.49400(11) 0.60898(12) 0.0515(4) Uani 1 1 d . . . . .
C14 C 0.68182(13) 0.67012(14) 0.66770(13) 0.0560(4) Uani 1 1 d . . . . .
C15 C 0.59437(13) 0.52169(12) 0.64733(12) 0.0547(4) Uani 1 1 d . . . . .
H15 H 0.660103 0.494164 0.660519 0.066 Uiso 1 1 calc R . . . .
C9 C 0.66296(13) 0.76752(14) 0.65461(12) 0.0550(4) Uani 1 1 d . . . . .
C20 C 0.32287(15) 0.42646(12) 0.59390(13) 0.0581(4) Uani 1 1 d . . . . .
C17 C 0.52654(16) 0.35994(13) 0.63244(14) 0.0626(4) Uani 1 1 d . . . . .
H17 H 0.594270 0.337030 0.645314 0.075 Uiso 1 1 calc R . . . .
C8 C 0.52510(14) 0.88000(12) 0.61973(13) 0.0560(4) Uani 1 1 d . . . . .
H8 H 0.576664 0.926167 0.628617 0.067 Uiso 1 1 calc R . . . .
C18 C 0.44546(19) 0.29756(13) 0.61687(14) 0.0680(5) Uani 1 1 d . . . . .
H18 H 0.458346 0.232484 0.619475 0.082 Uiso 1 1 calc R . . . .
C10 C 0.74530(16) 0.83074(16) 0.66690(16) 0.0698(5) Uani 1 1 d . . . . .
H10 H 0.732600 0.895567 0.656345 0.084 Uiso 1 1 calc R . . . .
C5 C 0.40186(19) 1.01191(13) 0.59353(15) 0.0692(5) Uani 1 1 d . . . . .
H5 H 0.457315 1.053968 0.602259 0.083 Uiso 1 1 calc R . . . .
C19 C 0.34347(17) 0.33064(13) 0.59710(14) 0.0637(5) Uani 1 1 d . . . . .
H19 H 0.288760 0.287386 0.585950 0.076 Uiso 1 1 calc R . . . .
C2 C 0.23513(16) 0.88732(15) 0.56753(17) 0.0685(5) Uani 1 1 d . . . . .
C13 C 0.78442(14) 0.63656(18) 0.69826(16) 0.0720(5) Uani 1 1 d . . . . .
H13 H 0.798038 0.571904 0.709289 0.086 Uiso 1 1 calc R . . . .
C11 C 0.84648(17) 0.7959(2) 0.69507(19) 0.0817(6) Uani 1 1 d . . . . .
H11 H 0.902054 0.837643 0.702632 0.098 Uiso 1 1 calc R . . . .
C3 C 0.22108(18) 0.98372(15) 0.56379(18) 0.0761(6) Uani 1 1 d . . . . .
H3 H 0.154150 1.008182 0.552140 0.091 Uiso 1 1 calc R . . . .
C12 C 0.86559(16) 0.7004(2) 0.71196(19) 0.0831(7) Uani 1 1 d . . . . .
H12 H 0.934204 0.678417 0.732932 0.100 Uiso 1 1 calc R . . . .
C4 C 0.3048(2) 1.04621(14) 0.57703(17) 0.0779(6) Uani 1 1 d . . . . .
H4 H 0.293409 1.111523 0.574446 0.093 Uiso 1 1 calc R . . . .
C22 C 0.13738(17) 0.40573(18) 0.54940(19) 0.0815(6) Uani 1 1 d . . . . .
H22A H 0.132191 0.373575 0.483669 0.122 Uiso 1 1 calc GR . . . .
H22B H 0.075584 0.443159 0.541086 0.122 Uiso 1 1 calc GR . . . .
H22C H 0.144106 0.359701 0.604947 0.122 Uiso 1 1 calc GR . . . .
C1 C 0.0545(2) 0.8535(3) 0.5351(3) 0.1269(12) Uani 1 1 d . . . . .
H1A H 0.032704 0.885095 0.467241 0.190 Uiso 1 1 calc GR . . . .
H1B H 0.049933 0.896817 0.589821 0.190 Uiso 1 1 calc GR . . . .
H1C H 0.009934 0.799757 0.533501 0.190 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O3 1.8414(12) . ?
Ni1 O2 1.8420(12) . ?
Ni1 N2 1.8522(13) . ?
Ni1 N1 1.8562(14) . ?
O3 C21 1.3040(19) . ?
O2 C7 1.302(2) . ?
O4 C20 1.363(2) . ?
O4 C22 1.418(2) . ?
N2 C14 1.412(2) . ?
N2 C15 1.307(2) . ?
N1 C9 1.415(2) . ?
N1 C8 1.304(2) . ?
O1 H1 0.9300 . ?
O1 C2 1.346(3) . ?
O1 C1 1.415(3) . ?
C7 C6 1.410(2) . ?
C7 C2 1.434(3) . ?
C6 C8 1.411(3) . ?
C6 C5 1.422(2) . ?
C16 C21 1.416(2) . ?
C16 C15 1.408(3) . ?
C16 C17 1.419(2) . ?
C21 C20 1.425(2) . ?
C14 C9 1.394(3) . ?
C14 C13 1.394(3) . ?
C15 H15 0.9300 . ?
C9 C10 1.389(3) . ?
C20 C19 1.374(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(3) . ?
C8 H8 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.343(3) . ?
C19 H19 0.9300 . ?
C2 C3 1.367(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.381(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(3) . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ni1 N2 95.16(6) . . ?
O3 Ni1 N1 178.80(6) . . ?
O2 Ni1 O3 83.64(5) . . ?
O2 Ni1 N2 178.59(6) . . ?
O2 Ni1 N1 95.18(6) . . ?
N2 Ni1 N1 86.02(6) . . ?
C21 O3 Ni1 127.63(11) . . ?
C7 O2 Ni1 127.38(11) . . ?
C20 O4 C22 118.89(17) . . ?
C14 N2 Ni1 113.24(12) . . ?
C15 N2 Ni1 125.50(12) . . ?
C15 N2 C14 121.21(15) . . ?
C9 N1 Ni1 113.29(12) . . ?
C8 N1 Ni1 125.36(13) . . ?
C8 N1 C9 121.28(16) . . ?
C2 O1 H1 120.6 . . ?
C2 O1 C1 118.9(2) . . ?
C1 O1 H1 120.6 . . ?
O2 C7 C6 124.51(15) . . ?
O2 C7 C2 118.02(16) . . ?
C6 C7 C2 117.47(16) . . ?
C7 C6 C8 121.25(15) . . ?
C7 C6 C5 119.87(18) . . ?
C8 C6 C5 118.83(17) . . ?
C21 C16 C17 119.50(17) . . ?
C15 C16 C21 121.51(15) . . ?
C15 C16 C17 118.98(17) . . ?
O3 C21 C16 124.00(15) . . ?
O3 C21 C20 117.89(15) . . ?
C16 C21 C20 118.11(15) . . ?
C9 C14 N2 113.92(15) . . ?
C13 C14 N2 126.43(19) . . ?
C13 C14 C9 119.64(18) . . ?
N2 C15 C16 126.02(15) . . ?
N2 C15 H15 117.0 . . ?
C16 C15 H15 117.0 . . ?
C14 C9 N1 113.42(15) . . ?
C10 C9 N1 126.15(18) . . ?
C10 C9 C14 120.43(18) . . ?
O4 C20 C21 114.15(15) . . ?
O4 C20 C19 125.23(17) . . ?
C19 C20 C21 120.63(18) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.60(18) . . ?
C18 C17 H17 119.7 . . ?
N1 C8 C6 126.22(16) . . ?
N1 C8 H8 116.9 . . ?
C6 C8 H8 116.9 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.47(17) . . ?
C19 C18 H18 119.8 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 H10 120.5 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 119.5 . . ?
C20 C19 C18 120.69(19) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O1 C2 C7 114.45(17) . . ?
O1 C2 C3 125.39(19) . . ?
C3 C2 C7 120.2(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H13 120.4 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(2) . . ?
C4 C3 H3 119.2 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C5 C4 C3 119.91(18) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.409 -0.893 668.8 168.7 ?

_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 3.048
_oxdiff_exptl_absorpt_empirical_full_min 0.611
