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

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

data_190423a_sq_tw
_database_code_depnum_ccdc_archive 'CCDC 2419914'
loop_
_audit_author_name
_audit_author_address
'Wenjuan Ji'
;shanxi normal university
China
;
_audit_update_record             
;
2025-01-27 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H26 Fe2 Ni O15'
_chemical_formula_weight         941.04

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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'

_cell_length_a                   27.500(3)
_cell_length_b                   27.500(3)
_cell_length_c                   71.290(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     46691(10)
_cell_formula_units_Z            18
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7962
_cell_measurement_theta_min      2.676
_cell_measurement_theta_max      26.443

_exptl_crystal_description       block
_exptl_crystal_colour            claret
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.602
_exptl_crystal_F_000             8604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.483
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8607
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9111
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       84
_diffrn_reflns_theta_min         2.265
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9111
_reflns_number_gt                4839
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9111
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0969
_refine_ls_wR_factor_ref         0.2690
_refine_ls_wR_factor_gt          0.2382
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_restrained_S_all      1.352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.07212(4) 0.27834(4) 0.06940(2) 0.0438(3) Uani 1 1 d . . . . .
Ni1 Ni -0.00140(4) 0.333333 0.083333 0.0509(4) Uani 1 2 d S T P . .
O1 O 0.0269(2) 0.2786(2) 0.04684(6) 0.0597(13) Uani 1 1 d . . . . .
O2 O -0.00740(19) 0.3314(2) 0.05568(5) 0.0547(11) Uani 1 1 d . . . . .
O3 O 0.0050(2) 0.21423(18) 0.08077(6) 0.0596(12) Uani 1 1 d . . . . .
O4 O -0.0503(2) 0.2503(2) 0.08500(8) 0.0698(14) Uani 1 1 d . . . . .
O5 O 0.14118(18) 0.3345(2) 0.05597(6) 0.0586(12) Uani 1 1 d . . . . .
O6 O 0.18604(19) 0.3981(2) 0.07819(6) 0.0666(14) Uani 1 1 d . . . . .
O7 O 0.06583(19) 0.333333 0.083333 0.0396(13) Uani 1 2 d S T P . .
O8 O 0.0804(2) 0.2196(2) 0.05498(7) 0.0756(15) Uani 1 1 d . . . . .
H8A H 0.099556 0.209097 0.061384 0.113 Uiso 1 1 d R U . . .
H8B H 0.047936 0.191677 0.052944 0.113 Uiso 1 1 d R U . . .
C1 C 0.0006(3) 0.3029(3) 0.04467(10) 0.0542(17) Uani 1 1 d . . . . .
C2 C -0.0244(3) 0.2981(3) 0.02548(10) 0.066(2) Uani 1 1 d . . . . .
C3 C -0.0240(4) 0.2635(3) 0.01195(10) 0.070(2) Uani 1 1 d . . . . .
H3 H -0.007199 0.242052 0.014351 0.085 Uiso 1 1 calc R U . . .
C4 C -0.0479(4) 0.2598(4) -0.00497(11) 0.085(3) Uani 1 1 d . . . . .
H4 H -0.046802 0.236224 -0.014090 0.102 Uiso 1 1 calc R U . . .
C5 C -0.0737(3) 0.2906(3) -0.00889(10) 0.065(2) Uani 1 1 d . . . . .
C6 C -0.0713(4) 0.3284(4) 0.00456(11) 0.090(3) Uani 1 1 d . . . . .
H6 H -0.085688 0.351877 0.001871 0.109 Uiso 1 1 calc R U . . .
C7 C -0.0482(4) 0.3311(4) 0.02143(11) 0.088(3) Uani 1 1 d . . . . .
H7 H -0.048247 0.355319 0.030524 0.105 Uiso 1 1 calc R U . . .
C8 C -0.0398(3) 0.2104(3) 0.08509(10) 0.0576(18) Uani 1 1 d . . . . .
C9 C -0.0855(4) 0.1566(3) 0.09236(10) 0.070(2) Uani 1 1 d . . . . .
C10 C -0.0816(4) 0.1107(3) 0.09119(10) 0.072(2) Uani 1 1 d . . . . .
H10 H -0.049474 0.113050 0.086003 0.086 Uiso 1 1 calc R U . . .
C11 C -0.1242(4) 0.0590(3) 0.09749(12) 0.079(3) Uani 1 1 d . . . . .
H11 H -0.121721 0.026724 0.095759 0.095 Uiso 1 1 calc R U . . .
C12 C -0.1700(4) 0.0561(3) 0.10634(10) 0.074(2) Uani 1 1 d . . . . .
C13 C -0.1720(4) 0.1043(3) 0.10763(13) 0.093(3) Uani 1 1 d . . . . .
H13 H -0.202824 0.103284 0.113377 0.112 Uiso 1 1 calc R U . . .
C14 C -0.1314(4) 0.1527(3) 0.10097(12) 0.078(2) Uani 1 1 d . . . . .
H14 H -0.134371 0.184792 0.102231 0.093 Uiso 1 1 calc R U . . .
C15 C 0.1845(3) 0.3751(3) 0.06329(9) 0.0558(18) Uani 1 1 d . . . . .
C16 C 0.2373(3) 0.3936(3) 0.05314(9) 0.0533(18) Uani 1 1 d . . . . .
C17 C 0.2396(3) 0.3706(4) 0.03668(10) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.206570 0.342463 0.031336 0.085 Uiso 1 1 calc R U . . .
C18 C 0.2908(3) 0.3882(3) 0.02751(11) 0.076(2) Uani 1 1 d . . . . .
C19 C 0.3360(3) 0.4293(3) 0.03522(10) 0.075(2) Uani 1 1 d . . . . .
H19 H 0.370214 0.442901 0.029108 0.090 Uiso 1 1 calc R U . . .
C20 C 0.3345(3) 0.4526(3) 0.05167(10) 0.074(2) Uani 1 1 d . . . . .
C21 C 0.2863(3) 0.4365(3) 0.06042(10) 0.064(2) Uani 1 1 d . . . . .
H21 H 0.285605 0.454221 0.071448 0.076 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
Fe1 O7 1.888(3) . ?
Fe1 O3 1.979(5) . ?
Fe1 O5 1.994(4) . ?
Fe1 O8 2.020(5) . ?
Fe1 O6 2.028(4) 18_554 ?
Fe1 O1 2.036(5) . ?
Ni1 O7 1.849(5) . ?
Ni1 O2 1.976(4) 18_554 ?
Ni1 O2 1.976(4) . ?
Ni1 O4 1.991(5) 18_554 ?
Ni1 O4 1.991(5) . ?
O1 C1 1.215(8) . ?
O2 C1 1.204(8) . ?
O3 C8 1.223(8) . ?
O4 C8 1.268(8) . ?
O5 C15 1.268(8) . ?
O6 C15 1.226(7) . ?
O8 H8A 0.8498 . ?
O8 H8B 0.8501 . ?
C1 C2 1.507(10) . ?
C2 C3 1.358(10) . ?
C2 C7 1.389(11) . ?
C3 C4 1.352(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(10) . ?
C5 C18 1.481(10) 21 ?
C6 C7 1.345(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.474(10) . ?
C9 C10 1.324(10) . ?
C9 C14 1.357(11) . ?
C10 C11 1.389(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.354(11) . ?
C12 C20 1.518(10) 16_444 ?
C13 C14 1.328(10) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.466(9) . ?
C16 C17 1.350(9) . ?
C16 C21 1.374(9) . ?
C17 C18 1.401(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.311(10) . ?
C19 C20 1.346(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.326(10) . ?
C21 H21 0.9300 . ?

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
O7 Fe1 O3 94.60(16) . . ?
O7 Fe1 O5 93.72(16) . . ?
O3 Fe1 O5 171.7(2) . . ?
O7 Fe1 O8 178.5(2) . . ?
O3 Fe1 O8 85.6(2) . . ?
O5 Fe1 O8 86.0(2) . . ?
O7 Fe1 O6 95.00(17) . 18_554 ?
O3 Fe1 O6 89.6(2) . 18_554 ?
O5 Fe1 O6 89.1(2) . 18_554 ?
O8 Fe1 O6 83.5(2) . 18_554 ?
O7 Fe1 O1 96.42(18) . . ?
O3 Fe1 O1 91.6(2) . . ?
O5 Fe1 O1 88.00(19) . . ?
O8 Fe1 O1 85.1(2) . . ?
O6 Fe1 O1 168.4(2) 18_554 . ?
O7 Ni1 O2 94.01(13) . 18_554 ?
O7 Ni1 O2 94.01(13) . . ?
O2 Ni1 O2 172.0(3) 18_554 . ?
O7 Ni1 O4 95.85(15) . 18_554 ?
O2 Ni1 O4 91.7(2) 18_554 18_554 ?
O2 Ni1 O4 87.5(2) . 18_554 ?
O7 Ni1 O4 95.85(15) . . ?
O2 Ni1 O4 87.5(2) 18_554 . ?
O2 Ni1 O4 91.7(2) . . ?
O4 Ni1 O4 168.3(3) 18_554 . ?
C1 O1 Fe1 129.4(5) . . ?
C1 O2 Ni1 128.9(4) . . ?
C8 O3 Fe1 129.1(5) . . ?
C8 O4 Ni1 132.7(5) . . ?
C15 O5 Fe1 126.6(4) . . ?
C15 O6 Fe1 133.9(5) . 18_554 ?
Ni1 O7 Fe1 119.48(14) . 18_554 ?
Ni1 O7 Fe1 119.47(14) . . ?
Fe1 O7 Fe1 121.1(3) 18_554 . ?
Fe1 O8 H8A 109.6 . . ?
Fe1 O8 H8B 108.8 . . ?
H8A O8 H8B 109.5 . . ?
O2 C1 O1 128.8(7) . . ?
O2 C1 C2 115.2(7) . . ?
O1 C1 C2 116.0(7) . . ?
C3 C2 C7 118.7(7) . . ?
C3 C2 C1 122.9(8) . . ?
C7 C2 C1 118.3(7) . . ?
C4 C3 C2 120.8(8) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.0(8) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.2(7) . . ?
C4 C5 C18 123.2(7) . 21 ?
C6 C5 C18 118.1(7) . 21 ?
C7 C6 C5 120.1(8) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.9(8) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O3 C8 O4 125.4(7) . . ?
O3 C8 C9 119.6(7) . . ?
O4 C8 C9 114.9(7) . . ?
C10 C9 C14 117.9(7) . . ?
C10 C9 C8 120.0(8) . . ?
C14 C9 C8 122.1(7) . . ?
C9 C10 C11 121.9(8) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C10 119.0(7) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 117.4(7) . . ?
C13 C12 C20 122.9(8) . 16_444 ?
C11 C12 C20 119.7(8) . 16_444 ?
C14 C13 C12 122.1(8) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C9 121.5(8) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
O6 C15 O5 125.8(6) . . ?
O6 C15 C16 118.4(7) . . ?
O5 C15 C16 115.7(6) . . ?
C17 C16 C21 118.4(7) . . ?
C17 C16 C15 122.5(7) . . ?
C21 C16 C15 119.1(6) . . ?
C16 C17 C18 121.2(7) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 117.2(7) . . ?
C19 C18 C5 123.4(7) . 20 ?
C17 C18 C5 119.0(7) . 20 ?
C18 C19 C20 122.3(7) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C21 C20 C19 120.9(7) . . ?
C21 C20 C12 120.4(6) . 16_554 ?
C19 C20 C12 118.7(7) . 16_554 ?
C20 C21 C16 119.8(7) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?

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
O2 Ni1 O7 Fe1 -51.46(14) 18_554 . . 18_554 ?
O2 Ni1 O7 Fe1 128.54(14) . . . 18_554 ?
O4 Ni1 O7 Fe1 40.62(17) 18_554 . . 18_554 ?
O4 Ni1 O7 Fe1 -139.38(17) . . . 18_554 ?
O2 Ni1 O7 Fe1 128.54(14) 18_554 . . . ?
O2 Ni1 O7 Fe1 -51.46(14) . . . . ?
O4 Ni1 O7 Fe1 -139.37(17) 18_554 . . . ?
O4 Ni1 O7 Fe1 40.63(17) . . . . ?
O3 Fe1 O7 Ni1 -52.68(15) . . . . ?
O5 Fe1 O7 Ni1 127.83(14) . . . . ?
O6 Fe1 O7 Ni1 -142.72(16) 18_554 . . . ?
O1 Fe1 O7 Ni1 39.43(14) . . . . ?
O3 Fe1 O7 Fe1 127.33(15) . . . 18_554 ?
O5 Fe1 O7 Fe1 -52.17(14) . . . 18_554 ?
O6 Fe1 O7 Fe1 37.28(16) 18_554 . . 18_554 ?
O1 Fe1 O7 Fe1 -140.57(14) . . . 18_554 ?
Ni1 O2 C1 O1 -19.7(12) . . . . ?
Ni1 O2 C1 C2 161.7(5) . . . . ?
Fe1 O1 C1 O2 -3.7(12) . . . . ?
Fe1 O1 C1 C2 174.9(4) . . . . ?
O2 C1 C2 C3 -173.5(7) . . . . ?
O1 C1 C2 C3 7.7(11) . . . . ?
O2 C1 C2 C7 7.3(11) . . . . ?
O1 C1 C2 C7 -171.5(8) . . . . ?
C7 C2 C3 C4 -1.9(13) . . . . ?
C1 C2 C3 C4 178.9(8) . . . . ?
C2 C3 C4 C5 -0.7(14) . . . . ?
C3 C4 C5 C6 4.3(15) . . . . ?
C3 C4 C5 C18 176.2(8) . . . 21 ?
C4 C5 C6 C7 -5.3(15) . . . . ?
C18 C5 C6 C7 -177.6(9) 21 . . . ?
C5 C6 C7 C2 2.7(16) . . . . ?
C3 C2 C7 C6 0.9(14) . . . . ?
C1 C2 C7 C6 -179.8(9) . . . . ?
Fe1 O3 C8 O4 -8.5(11) . . . . ?
Fe1 O3 C8 C9 176.2(5) . . . . ?
Ni1 O4 C8 O3 -13.8(12) . . . . ?
Ni1 O4 C8 C9 161.7(5) . . . . ?
O3 C8 C9 C10 -11.6(11) . . . . ?
O4 C8 C9 C10 172.6(7) . . . . ?
O3 C8 C9 C14 166.0(8) . . . . ?
O4 C8 C9 C14 -9.9(11) . . . . ?
C14 C9 C10 C11 3.8(13) . . . . ?
C8 C9 C10 C11 -178.6(8) . . . . ?
C9 C10 C11 C12 -4.4(13) . . . . ?
C10 C11 C12 C13 2.9(13) . . . . ?
C10 C11 C12 C20 -174.1(8) . . . 16_444 ?
C11 C12 C13 C14 -1.0(15) . . . . ?
C20 C12 C13 C14 175.9(9) 16_444 . . . ?
C12 C13 C14 C9 0.4(16) . . . . ?
C10 C9 C14 C13 -1.7(14) . . . . ?
C8 C9 C14 C13 -179.3(9) . . . . ?
Fe1 O6 C15 O5 -2.6(12) 18_554 . . . ?
Fe1 O6 C15 C16 -179.5(5) 18_554 . . . ?
Fe1 O5 C15 O6 -24.6(11) . . . . ?
Fe1 O5 C15 C16 152.4(5) . . . . ?
O6 C15 C16 C17 179.7(7) . . . . ?
O5 C15 C16 C17 2.5(11) . . . . ?
O6 C15 C16 C21 -1.3(11) . . . . ?
O5 C15 C16 C21 -178.5(7) . . . . ?
C21 C16 C17 C18 2.4(12) . . . . ?
C15 C16 C17 C18 -178.5(8) . . . . ?
C16 C17 C18 C19 -2.4(14) . . . . ?
C16 C17 C18 C5 -176.0(8) . . . 20 ?
C17 C18 C19 C20 2.8(15) . . . . ?
C5 C18 C19 C20 176.1(9) 20 . . . ?
C18 C19 C20 C21 -3.4(15) . . . . ?
C18 C19 C20 C12 175.0(9) . . . 16_554 ?
C19 C20 C21 C16 3.3(14) . . . . ?
C12 C20 C21 C16 -175.1(8) 16_554 . . . ?
C17 C16 C21 C20 -2.9(12) . . . . ?
C15 C16 C21 C20 178.1(8) . . . . ?

_refine_diff_density_max         0.968
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.113




