# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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. 
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#######################################################################

data_DZU-72
_database_code_depnum_ccdc_archive 'CCDC 2364272'
loop_
_audit_author_name
_audit_author_address
'yong-zheng zhang'
;dezhou university
China
;
_audit_update_record             
;
2024-10-02 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2024-09-24
_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         '0.5(C96 H24 N6 Ni6 O26)'
_chemical_formula_sum            'C48 H12 N3 Ni3 O13'
_chemical_formula_weight         1014.74
_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'
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'

_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      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'

_cell_length_a                   16.9190(15)
_cell_length_b                   16.9190(15)
_cell_length_c                   14.841(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3679.1(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.4
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.8780.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.916
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33073
_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         27.524
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1442
_reflns_number_total             1614
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         1.691
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1614
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.141
_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)+(0.1048P)²+9.8943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O2 \\sim O1 \\sim O7: within 3.8A with sigma of 0.007 and sigma for terminal
atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C008) \\sim Ueq, Uanis(N005)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O2(0.55) C3(0.25) C0AA(0.25) C1AA(0.25) C3AA(0.25) C2AA(0.25)
 O7(0.45)
5.a Aromatic/amide H refined with riding coordinates:
 C009(H009)
;
_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
Ni01 Ni 0.46973(4) 0.73486(2) 0.750000 0.0141(3) Uani 1 4 d S TU P . .
O2 O 0.4765(8) 0.6614(6) 0.6418(5) 0.0290(16) Uani 0.55 1 d . U . . .
N005 N 0.6133(4) 0.8066(2) 0.750000 0.0435(15) Uani 1 4 d S TU P . .
C1 C 0.7999(10) 0.9000(5) 0.750000 0.081(3) Uani 1 4 d S TU P . .
C006 C 0.42529(16) 0.57471(16) 0.6290(3) 0.0284(10) Uani 1 2 d S TU P . .
C007 C 0.46388(18) 0.53612(18) 0.5616(4) 0.0345(11) Uani 1 2 d S TU P . .
C3 C 0.9531(3) 1.0469(3) 0.7102(10) 0.056(4) Uani 0.5 2 d S TU P . .
C008 C 0.6580(5) 0.8290(2) 0.6698(7) 0.071(2) Uani 1 2 d S TU P . .
C009 C 0.4126(3) 0.4493(3) 0.5300(4) 0.080(2) Uani 1 1 d . U . . .
H009 H 0.351038 0.413189 0.549055 0.095 Uiso 1 1 calc R . . . .
C0AA C 0.9055(8) 0.9528(4) 0.7115(11) 0.058(4) Uani 0.5 2 d S TU P . .
C1AA C 0.9012(3) 1.0988(3) 0.7084(12) 0.066(5) Uani 0.5 2 d S TU P . .
C3AA C 0.7483(8) 0.8742(4) 0.6423(12) 0.045(3) Uani 0.5 2 d S TU P . .
O1 O 0.333333 0.666667 0.750000 0.0067(10) Uani 1 12 d S TU P . .
C2AA C 0.7680(11) 0.8840(6) 0.6962(10) 0.049(3) Uani 0.5 2 d S TU P . .
O7 O 0.4776(9) 0.6459(7) 0.6670(6) 0.0259(18) Uani 0.45 1 d . 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
Ni01 O2 2.068(10) 24_565 ?
Ni01 O2 2.068(10) 9_566 ?
Ni01 O2 2.068(10) . ?
Ni01 O2 2.068(10) 16_557 ?
Ni01 N005 2.103(6) . ?
Ni01 O1 1.9985(7) . ?
Ni01 O7 2.000(12) 16_557 ?
Ni01 O7 2.000(12) . ?
Ni01 O7 2.000(12) 9_566 ?
Ni01 O7 2.000(12) 24_565 ?
O2 C006 1.291(9) . ?
N005 C008 1.359(9) 16_557 ?
N005 C008 1.359(9) . ?
C1 C0AA 1.649(17) . ?
C1 C0AA 1.649(17) 16_557 ?
C1 C3AA 1.769(18) . ?
C1 C3AA 1.769(18) 16_557 ?
C1 C2AA 0.926(17) . ?
C1 C2AA 0.926(17) 16_557 ?
C006 C007 1.510(6) . ?
C006 O7 1.219(12) 22_665 ?
C006 O7 1.218(12) . ?
C007 C009 1.363(5) . ?
C007 C009 1.363(5) 22_665 ?
C3 C3 1.18(3) 16_557 ?
C3 C0AA 1.803(14) 16_557 ?
C3 C0AA 1.379(7) . ?
C3 C0AA 1.803(14) 14_677 ?
C3 C0AA 1.379(7) 5_675 ?
C3 C1AA 1.944(18) 16_557 ?
C3 C1AA 1.523(13) . ?
C008 C3AA 1.385(13) . ?
C008 C2AA 1.658(19) . ?
C009 C009 1.395(8) 10_556 ?
C0AA C0AA 1.14(3) 16_557 ?
C0AA C2AA 2.03(2) . ?
C1AA C1AA 1.24(4) 16_557 ?
C3AA C2AA 0.851(18) . ?
C2AA C2AA 1.60(3) 16_557 ?

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
O2 Ni01 O2 101.8(4) . 16_557 ?
O2 Ni01 O2 101.8(4) 9_566 24_565 ?
O2 Ni01 O2 174.5(6) . 9_566 ?
O2 Ni01 O2 174.5(6) 16_557 24_565 ?
O2 Ni01 O2 77.9(4) . 24_565 ?
O2 Ni01 O2 77.9(4) 16_557 9_566 ?
O2 Ni01 N005 87.3(3) 16_557 . ?
O2 Ni01 N005 87.3(3) . . ?
O2 Ni01 N005 87.3(3) 24_565 . ?
O2 Ni01 N005 87.3(3) 9_566 . ?
O1 Ni01 O2 92.7(3) . 16_557 ?
O1 Ni01 O2 92.7(3) . . ?
O1 Ni01 O2 92.7(3) . 24_565 ?
O1 Ni01 O2 92.7(3) . 9_566 ?
O1 Ni01 N005 180.00(4) . . ?
O1 Ni01 O7 93.3(4) . 16_557 ?
O1 Ni01 O7 93.3(4) . . ?
O1 Ni01 O7 93.3(4) . 24_565 ?
O1 Ni01 O7 93.3(4) . 9_566 ?
O7 Ni01 O2 165.7(3) 9_566 . ?
O7 Ni01 O2 12.9(4) . . ?
O7 Ni01 O2 12.9(4) 16_557 16_557 ?
O7 Ni01 O2 88.9(3) 9_566 24_565 ?
O7 Ni01 O2 88.9(3) 16_557 . ?
O7 Ni01 O2 165.8(3) 16_557 24_565 ?
O7 Ni01 O2 12.9(4) 9_566 9_566 ?
O7 Ni01 O2 165.8(3) . 9_566 ?
O7 Ni01 O2 90.7(3) 24_565 . ?
O7 Ni01 O2 88.9(3) . 16_557 ?
O7 Ni01 O2 88.9(3) 24_565 9_566 ?
O7 Ni01 O2 12.9(4) 24_565 24_565 ?
O7 Ni01 O2 90.7(3) 16_557 9_566 ?
O7 Ni01 O2 90.7(3) . 24_565 ?
O7 Ni01 O2 90.7(3) 9_566 16_557 ?
O7 Ni01 O2 165.8(3) 24_565 16_557 ?
O7 Ni01 N005 86.7(4) 16_557 . ?
O7 Ni01 N005 86.7(4) . . ?
O7 Ni01 N005 86.7(4) 24_565 . ?
O7 Ni01 N005 86.7(4) 9_566 . ?
O7 Ni01 O7 76.0(5) 9_566 24_565 ?
O7 Ni01 O7 103.6(5) . 24_565 ?
O7 Ni01 O7 173.4(7) 16_557 24_565 ?
O7 Ni01 O7 76.0(5) 16_557 . ?
O7 Ni01 O7 173.4(7) . 9_566 ?
O7 Ni01 O7 103.6(5) 16_557 9_566 ?
C006 O2 Ni01 126.1(6) . . ?
C008 N005 Ni01 118.8(4) 16_557 . ?
C008 N005 Ni01 118.8(4) . . ?
C008 N005 C008 122.3(9) . 16_557 ?
C0AA C1 C0AA 40.5(11) 16_557 . ?
C0AA C1 C3AA 135.6(9) . 16_557 ?
C0AA C1 C3AA 95.1(7) 16_557 16_557 ?
C0AA C1 C3AA 135.6(9) 16_557 . ?
C0AA C1 C3AA 95.1(7) . . ?
C3AA C1 C3AA 129.4(11) 16_557 . ?
C2AA C1 C0AA 100.1(12) 16_557 16_557 ?
C2AA C1 C0AA 140.7(14) 16_557 . ?
C2AA C1 C0AA 100.1(12) . . ?
C2AA C1 C0AA 140.7(14) . 16_557 ?
C2AA C1 C3AA 124.3(15) . 16_557 ?
C2AA C1 C3AA 124.3(15) 16_557 . ?
C2AA C1 C3AA 5.1(11) . . ?
C2AA C1 C3AA 5.1(11) 16_557 16_557 ?
C2AA C1 C2AA 119(2) 16_557 . ?
O2 C006 O2 129.2(11) 22_665 . ?
O2 C006 C007 113.5(5) . . ?
O2 C006 C007 113.5(5) 22_665 . ?
O7 C006 O2 127.9(5) . 22_665 ?
O7 C006 O2 127.9(5) 22_665 . ?
O7 C006 O2 21.0(6) 22_665 22_665 ?
O7 C006 O2 21.0(6) . . ?
O7 C006 C007 118.5(6) 22_665 . ?
O7 C006 C007 118.5(6) . . ?
O7 C006 O7 118.0(11) . 22_665 ?
C009 C007 C006 121.0(2) 22_665 . ?
C009 C007 C006 121.0(2) . . ?
C009 C007 C009 118.0(5) . 22_665 ?
C3 C3 C0AA 49.9(5) 16_557 16_557 ?
C3 C3 C0AA 89.2(10) 16_557 . ?
C3 C3 C0AA 89.2(10) 16_557 5_675 ?
C3 C3 C0AA 49.9(5) 16_557 14_677 ?
C3 C3 C1AA 51.5(6) 16_557 16_557 ?
C3 C3 C1AA 91.0(9) 16_557 . ?
C0AA C3 C0AA 112.4(11) . 14_677 ?
C0AA C3 C0AA 39.3(11) 5_675 14_677 ?
C0AA C3 C0AA 39.3(11) . 16_557 ?
C0AA C3 C0AA 112.4(11) 5_675 16_557 ?
C0AA C3 C0AA 120.7(11) . 5_675 ?
C0AA C3 C0AA 83.3(10) 14_677 16_557 ?
C0AA C3 C1AA 119.6(6) 5_675 . ?
C0AA C3 C1AA 112.2(9) 5_675 16_557 ?
C0AA C3 C1AA 112.2(9) . 16_557 ?
C0AA C3 C1AA 84.0(7) 16_557 16_557 ?
C0AA C3 C1AA 84.0(7) 14_677 16_557 ?
C0AA C3 C1AA 119.6(6) . . ?
C1AA C3 C0AA 112.9(8) . 14_677 ?
C1AA C3 C0AA 112.9(8) . 16_557 ?
C1AA C3 C1AA 39.5(11) . 16_557 ?
N005 C008 C3AA 136.0(11) . . ?
N005 C008 C2AA 105.2(8) . . ?
C3AA C008 C2AA 30.8(7) . . ?
C007 C009 C009 121.0(2) . 10_556 ?
C1 C0AA C3 98.0(7) . 16_557 ?
C1 C0AA C3 98.0(7) . 18_767 ?
C1 C0AA C2AA 26.7(4) . . ?
C3 C0AA C1 118.6(7) . . ?
C3 C0AA C1 118.6(7) 3_765 . ?
C3 C0AA C3 112.5(10) . 18_767 ?
C3 C0AA C3 112.5(10) 3_765 16_557 ?
C3 C0AA C3 41.0(11) 3_765 18_767 ?
C3 C0AA C3 119.2(11) . 3_765 ?
C3 C0AA C3 82.6(9) 16_557 18_767 ?
C3 C0AA C3 41.0(11) . 16_557 ?
C3 C0AA C2AA 120.0(6) 3_765 . ?
C3 C0AA C2AA 117.2(7) 16_557 . ?
C3 C0AA C2AA 117.2(7) 18_767 . ?
C3 C0AA C2AA 120.0(6) . . ?
C0AA C0AA C1 69.7(6) 16_557 . ?
C0AA C0AA C3 90.8(10) 16_557 . ?
C0AA C0AA C3 49.9(5) 16_557 16_557 ?
C0AA C0AA C3 49.9(5) 16_557 18_767 ?
C0AA C0AA C3 90.8(10) 16_557 3_765 ?
C0AA C0AA C2AA 96.4(6) 16_557 . ?
C3 C1AA C3 37.4(10) . 16_557 ?
C1AA C1AA C3 51.5(6) 16_557 16_557 ?
C1AA C1AA C3 89.0(9) 16_557 . ?
C008 C3AA C1 98.2(11) . . ?
C2AA C3AA C1 5.5(12) . . ?
C2AA C3AA C008 92.6(17) . . ?
Ni01 O1 Ni01 120.0 14_567 . ?
Ni01 O1 Ni01 120.0 3_665 . ?
Ni01 O1 Ni01 120.0 3_665 14_567 ?
C1 C2AA C008 134.1(15) . . ?
C1 C2AA C0AA 53.2(12) . . ?
C1 C2AA C2AA 30.4(12) . 16_557 ?
C008 C2AA C0AA 172.8(10) . . ?
C3AA C2AA C1 169(2) . . ?
C3AA C2AA C008 56.5(14) . . ?
C3AA C2AA C0AA 116.2(15) . . ?
C3AA C2AA C2AA 160.2(14) . 16_557 ?
C2AA C2AA C008 103.7(6) 16_557 . ?
C2AA C2AA C0AA 83.6(6) 16_557 . ?
C006 O7 Ni01 137.7(10) . . ?

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
Ni01 O2 C006 O2 41.4(14) . . . 22_665 ?
Ni01 O2 C006 C007 -162.1(6) . . . . ?
Ni01 O2 C006 O7 -54(3) . . . . ?
Ni01 O2 C006 O7 14.6(11) . . . 22_665 ?
Ni01 N005 C008 C3AA 180.000(3) . . . . ?
Ni01 N005 C008 C2AA 180.000(2) . . . . ?
O2 C006 C007 C009 -9.5(9) 22_665 . . . ?
O2 C006 C007 C009 9.5(9) . . . 22_665 ?
O2 C006 C007 C009 169.8(7) 22_665 . . 22_665 ?
O2 C006 C007 C009 -169.8(7) . . . . ?
O2 C006 O7 Ni01 -10.8(13) 22_665 . . . ?
O2 C006 O7 Ni01 91(3) . . . . ?
N005 C008 C3AA C1 0.000(3) . . . . ?
N005 C008 C3AA C2AA 0.000(4) . . . . ?
N005 C008 C2AA C1 0.000(5) . . . . ?
N005 C008 C2AA C3AA 180.000(4) . . . . ?
N005 C008 C2AA C2AA 0.002(2) . . . 16_557 ?
C1 C3AA C2AA C008 180(100) . . . . ?
C1 C3AA C2AA C0AA 0.0(2) . . . . ?
C1 C3AA C2AA C2AA -180(100) . . . 16_557 ?
C006 C007 C009 C009 -177.9(8) . . . 10_556 ?
C007 C006 O7 Ni01 172.8(6) . . . . ?
C3 C3 C0AA C1 67.3(10) 16_557 . . . ?
C3 C3 C0AA C3 -91.4(16) 16_557 . . 3_765 ?
C3 C3 C0AA C3 -46.2(7) 16_557 . . 18_767 ?
C3 C3 C0AA C0AA 0.001(8) 16_557 . . 16_557 ?
C3 C3 C0AA C2AA 97.9(11) 16_557 . . . ?
C3 C3 C1AA C1AA 0.000(11) 16_557 . . 16_557 ?
C008 N005 C008 C3AA 0.001(4) 16_557 . . . ?
C008 N005 C008 C2AA 0.001(2) 16_557 . . . ?
C008 C3AA C2AA C1 180(100) . . . . ?
C008 C3AA C2AA C0AA 180.000(3) . . . . ?
C008 C3AA C2AA C2AA 0.00(6) . . . 16_557 ?
C009 C007 C009 C009 2.8(16) 22_665 . . 10_556 ?
C0AA C1 C0AA C3 79.4(13) 16_557 . . 3_765 ?
C0AA C1 C0AA C3 -79.4(13) 16_557 . . . ?
C0AA C1 C0AA C3 41.8(5) 16_557 . . 18_767 ?
C0AA C1 C0AA C3 -41.8(5) 16_557 . . 16_557 ?
C0AA C1 C0AA C2AA 180.000(3) 16_557 . . . ?
C0AA C1 C3AA C008 180.000(1) . . . . ?
C0AA C1 C3AA C008 180.000(2) 16_557 . . . ?
C0AA C1 C3AA C2AA 180(100) 16_557 . . . ?
C0AA C1 C3AA C2AA 180(100) . . . . ?
C0AA C1 C2AA C008 180.000(5) . . . . ?
C0AA C1 C2AA C008 180.000(3) 16_557 . . . ?
C0AA C1 C2AA C0AA 0.000(4) 16_557 . . . ?
C0AA C1 C2AA C3AA 0.0(3) . . . . ?
C0AA C1 C2AA C3AA 0.0(3) 16_557 . . . ?
C0AA C1 C2AA C2AA 179.997(8) . . . 16_557 ?
C0AA C1 C2AA C2AA 179.997(6) 16_557 . . 16_557 ?
C0AA C3 C0AA C1 112.6(12) 14_677 . . . ?
C0AA C3 C0AA C1 155.8(9) 5_675 . . . ?
C0AA C3 C0AA C1 67.3(10) 16_557 . . . ?
C0AA C3 C0AA C3 -0.001(10) 16_557 . . 16_557 ?
C0AA C3 C0AA C3 -91.4(16) 16_557 . . 3_765 ?
C0AA C3 C0AA C3 -46(2) 14_677 . . 3_765 ?
C0AA C3 C0AA C3 -0.9(9) 14_677 . . 18_767 ?
C0AA C3 C0AA C3 42(2) 5_675 . . 18_767 ?
C0AA C3 C0AA C3 -46.2(7) 16_557 . . 18_767 ?
C0AA C3 C0AA C3 -3(3) 5_675 . . 3_765 ?
C0AA C3 C0AA C3 88.5(17) 5_675 . . 16_557 ?
C0AA C3 C0AA C3 45.3(7) 14_677 . . 16_557 ?
C0AA C3 C0AA C0AA 45.3(7) 14_677 . . 16_557 ?
C0AA C3 C0AA C0AA 88.5(17) 5_675 . . 16_557 ?
C0AA C3 C0AA C2AA 97.9(11) 16_557 . . . ?
C0AA C3 C0AA C2AA 143.3(12) 14_677 . . . ?
C0AA C3 C0AA C2AA -173.5(9) 5_675 . . . ?
C0AA C3 C1AA C3 -89.6(14) 5_675 . . 16_557 ?
C0AA C3 C1AA C3 46.2(7) 16_557 . . 16_557 ?
C0AA C3 C1AA C3 89.6(14) . . . 16_557 ?
C0AA C3 C1AA C3 -46.2(7) 14_677 . . 16_557 ?
C0AA C3 C1AA C1AA -46.2(7) 14_677 . . 16_557 ?
C0AA C3 C1AA C1AA 46.2(7) 16_557 . . 16_557 ?
C0AA C3 C1AA C1AA -89.6(14) 5_675 . . 16_557 ?
C0AA C3 C1AA C1AA 89.6(14) . . . 16_557 ?
C1AA C3 C0AA C1 19.9(16) 16_557 . . . ?
C1AA C3 C0AA C1 -23(2) . . . . ?
C1AA C3 C0AA C3 -136.9(15) . . . 18_767 ?
C1AA C3 C0AA C3 177.9(11) . . . 3_765 ?
C1AA C3 C0AA C3 -90.7(14) . . . 16_557 ?
C1AA C3 C0AA C3 -47.3(8) 16_557 . . 16_557 ?
C1AA C3 C0AA C3 -93.6(11) 16_557 . . 18_767 ?
C1AA C3 C0AA C3 -138.8(12) 16_557 . . 3_765 ?
C1AA C3 C0AA C0AA -90.7(14) . . . 16_557 ?
C1AA C3 C0AA C0AA -47.3(8) 16_557 . . 16_557 ?
C1AA C3 C0AA C2AA 50.6(16) 16_557 . . . ?
C1AA C3 C0AA C2AA 7(2) . . . . ?
C1AA C3 C1AA C3 0.000(16) 16_557 . . 16_557 ?
C3AA C1 C0AA C3 79.4(13) 16_557 . . 3_765 ?
C3AA C1 C0AA C3 -79.4(13) 16_557 . . . ?
C3AA C1 C0AA C3 100.6(13) . . . . ?
C3AA C1 C0AA C3 -138.2(5) . . . 18_767 ?
C3AA C1 C0AA C3 138.2(5) . . . 16_557 ?
C3AA C1 C0AA C3 -41.8(5) 16_557 . . 16_557 ?
C3AA C1 C0AA C3 -100.6(13) . . . 3_765 ?
C3AA C1 C0AA C3 41.8(5) 16_557 . . 18_767 ?
C3AA C1 C0AA C0AA 0.000(3) 16_557 . . 16_557 ?
C3AA C1 C0AA C0AA 180.000(2) . . . 16_557 ?
C3AA C1 C0AA C2AA 180.000(5) 16_557 . . . ?
C3AA C1 C0AA C2AA 0.000(3) . . . . ?
C3AA C1 C3AA C008 0.000(4) 16_557 . . . ?
C3AA C1 C3AA C2AA 0.0(2) 16_557 . . . ?
C3AA C1 C2AA C008 0.000(7) 16_557 . . . ?
C3AA C1 C2AA C008 180(100) . . . . ?
C3AA C1 C2AA C0AA 180.000(6) 16_557 . . . ?
C3AA C1 C2AA C0AA 0.0(2) . . . . ?
C3AA C1 C2AA C3AA 180(100) 16_557 . . . ?
C3AA C1 C2AA C2AA 180(100) . . . 16_557 ?
C3AA C1 C2AA C2AA -0.003(3) 16_557 . . 16_557 ?
C3AA C008 C2AA C1 180.000(7) . . . . ?
C3AA C008 C2AA C2AA 180.002(4) . . . 16_557 ?
C2AA C1 C0AA C3 138.2(5) . . . 16_557 ?
C2AA C1 C0AA C3 -138.2(5) . . . 18_767 ?
C2AA C1 C0AA C3 -100.6(13) . . . 3_765 ?
C2AA C1 C0AA C3 -79.4(13) 16_557 . . . ?
C2AA C1 C0AA C3 100.6(13) . . . . ?
C2AA C1 C0AA C3 -41.8(5) 16_557 . . 16_557 ?
C2AA C1 C0AA C3 79.4(13) 16_557 . . 3_765 ?
C2AA C1 C0AA C3 41.8(5) 16_557 . . 18_767 ?
C2AA C1 C0AA C0AA 180.000(2) . . . 16_557 ?
C2AA C1 C0AA C0AA -0.004(4) 16_557 . . 16_557 ?
C2AA C1 C0AA C2AA 179.996(6) 16_557 . . . ?
C2AA C1 C3AA C008 0.0(3) . . . . ?
C2AA C1 C3AA C008 0.003(8) 16_557 . . . ?
C2AA C1 C3AA C2AA 0.0(2) 16_557 . . . ?
C2AA C1 C2AA C008 0.003(11) 16_557 . . . ?
C2AA C1 C2AA C0AA 180.003(9) 16_557 . . . ?
C2AA C1 C2AA C3AA 180(100) 16_557 . . . ?
C2AA C008 C3AA C1 0.000(4) . . . . ?
O7 C006 C007 C009 -13.2(10) . . . 22_665 ?
O7 C006 C007 C009 13.2(10) 22_665 . . . ?
O7 C006 C007 C009 -167.4(7) 22_665 . . 22_665 ?
O7 C006 C007 C009 167.4(7) . . . . ?
O7 C006 O7 Ni01 -32.9(18) 22_665 . . . ?

_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 -0.136 -0.462 -0.908 1956.6 494.3 ?

_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_DZU-73
_database_code_depnum_ccdc_archive 'CCDC 2364273'
loop_
_audit_author_name
_audit_author_address
'yong-zheng zhang'
;dezhou university
China
;
_audit_update_record             
;
2024-10-02 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2024-09-24
_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         'C60 H39 N3 Ni3 O13'
_chemical_formula_sum            'C60 H0.25 N3 Ni3 O13'
_chemical_formula_weight         1147.01
_chemical_absolute_configuration ?
_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'
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'
H H 0.0000 0.0000 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   20.718(2)
_cell_length_b                   29.047(3)
_cell_length_c                   16.8737(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10154.6(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1311 before and 0.0867 after correction.
The Ratio of minimum to maximum transmission is 0.8405.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.750
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2277
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            77971
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         1.850
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                19037
_reflns_number_total             23175
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         1.578
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.451(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         23175
_refine_ls_number_restraints     927
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0744P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.549(11)
 0.451(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O1 \\sim O9 \\sim O3 \\sim O10 \\sim O2 \\sim O8 \\sim O4 \\sim O13 \\sim O7
\\sim O11 \\sim O6 \\sim O5 \\sim O12: within 3.8A with sigma of 0.003 and
sigma for terminal atoms of 0.005
5. Others
 Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=Sof(C1A)=Sof(H1A)=1-
 FVAR(1)
 Sof(C2B)=Sof(H2B)=Sof(C1B)=Sof(H1B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C42(H42), C29(H29), C25(H25), C47(H47), C48(H48), C41(H41),
 C43(H43), C46(H46), C8(H8), C3(H3), C44(H44), C40(H40), C23(H23), C26(H26),
 C15(H15), C21(H21), C11(H11), C54(H54), C5(H5), C51(H51), C19(H19), C20(H20),
 C18(H18), C6(H6), C12(H12), C2B(H2B), C1B(H1B), C3B(H3B), C4B(H4B), C4A(H4A),
 C3A(H3A), C2A(H2A), C1A(H1A)
6.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_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 0.49137(3) 0.48403(2) 0.51297(3) 0.01090(12) Uani 1 1 d . U . . .
Ni2 Ni 0.51040(3) 0.37941(2) 0.41851(3) 0.01100(13) Uani 1 1 d . U . . .
Ni3 Ni -0.00907(3) 0.61482(2) 0.12182(3) 0.01106(13) Uani 1 1 d . U . . .
O1 O 0.50265(14) 0.41641(9) 0.51804(17) 0.0116(5) Uani 1 1 d . U . . .
O9 O 0.0814(2) 0.51592(14) 0.0945(2) 0.0396(10) Uani 1 1 d . U . . .
O3 O 0.43512(19) 0.41335(14) 0.3671(2) 0.0355(8) Uani 1 1 d . U . . .
N2 N 0.4847(2) 0.85278(13) 0.7700(2) 0.0197(8) Uani 1 1 d . U . . .
O10 O 0.9444(2) 0.16749(14) 0.5423(2) 0.0352(9) Uani 1 1 d . U . . .
N3 N 0.4808(2) 0.84191(14) 0.1862(2) 0.0202(9) Uani 1 1 d . U . . .
N1 N 0.48449(19) 0.55545(13) 0.5065(2) 0.0188(8) Uani 1 1 d . U . . .
O2 O 0.42080(19) 0.47927(14) 0.4306(2) 0.0361(8) Uani 1 1 d . U . . .
O8 O 0.0661(2) 0.58041(15) 0.1657(3) 0.0428(10) Uani 1 1 d . U . . .
O4 O 0.5840(2) 0.34136(14) 0.4597(2) 0.0382(8) Uani 1 1 d . U . . .
O13 O 0.9376(2) 0.50502(16) 0.0969(3) 0.0466(11) Uani 1 1 d . U . . .
O7 O 0.5611(2) 0.48899(14) 0.4291(3) 0.0401(8) Uani 1 1 d . U . . .
O11 O 0.9440(2) 0.16375(14) 0.4120(2) 0.0361(9) Uani 1 1 d . U . . .
O6 O 0.5788(2) 0.42355(15) 0.3764(3) 0.0397(8) Uani 1 1 d . U . . .
O5 O 0.5852(2) 0.34678(16) 0.5915(3) 0.0459(9) Uani 1 1 d . U . . .
O12 O 0.9272(2) 0.56851(16) 0.1623(3) 0.0507(11) Uani 1 1 d . U . . .
C10 C 0.9226(2) 0.17711(17) 0.4753(3) 0.0194(10) Uani 1 1 d . U . . .
C13 C 0.4099(2) 0.45056(17) 0.3785(3) 0.0200(10) Uani 1 1 d . U . . .
C27 C 0.4772(3) 0.65042(17) 0.4916(3) 0.0226(11) Uani 1 1 d . U . . .
C49 C 0.5919(2) 0.46281(17) 0.3872(3) 0.0186(10) Uani 1 1 d . U . . .
C24 C 0.0953(2) 0.54229(17) 0.1484(3) 0.0192(10) Uani 1 1 d . U . . .
C28 C 0.4217(3) 0.62475(17) 0.4959(3) 0.0238(11) Uani 1 1 d . U . . .
H28 H 0.380690 0.639369 0.494728 0.029 Uiso 1 1 calc R . . . .
C42 C 0.4302(3) 0.84698(18) 0.7308(3) 0.0246(11) Uani 1 1 d . U . . .
H42 H 0.392320 0.859991 0.753312 0.029 Uiso 1 1 calc R . . . .
C29 C 0.4262(3) 0.57639(17) 0.5021(3) 0.0229(11) Uani 1 1 d . U . . .
H29 H 0.387931 0.558359 0.503240 0.027 Uiso 1 1 calc R . . . .
C9 C 0.8669(3) 0.20811(18) 0.4708(3) 0.0239(11) Uani 1 1 d . U . . .
C2 C 0.6666(3) 0.30493(19) 0.5283(3) 0.0275(12) Uani 1 1 d . U . . .
C56 C 0.9107(2) 0.52964(16) 0.1432(3) 0.0170(10) Uani 1 1 d . U . . .
C25 C 0.5373(3) 0.58106(18) 0.5020(3) 0.0271(12) Uani 1 1 d . U . . .
H25 H 0.578116 0.566134 0.502947 0.033 Uiso 1 1 calc R . . . .
C31 C 0.4719(3) 0.72456(18) 0.4124(3) 0.0272(12) Uani 1 1 d . U . . .
C32 C 0.4746(3) 0.77178(18) 0.4093(3) 0.0293(12) Uani 1 1 d . U . . .
C14 C 0.3519(3) 0.4619(2) 0.3257(3) 0.0298(13) Uani 1 1 d . U . . .
C47 C 0.4254(3) 0.83779(18) 0.2242(3) 0.0272(12) Uani 1 1 d . U . . .
H47 H 0.387721 0.851043 0.201592 0.033 Uiso 1 1 calc R . . . .
C30 C 0.4743(3) 0.70232(18) 0.4880(3) 0.0279(12) Uani 1 1 d . U . . .
C48 C 0.5360(3) 0.82273(17) 0.2209(3) 0.0248(11) Uani 1 1 d . U . . .
H48 H 0.576403 0.825891 0.194762 0.030 Uiso 1 1 calc R . . . .
C39 C 0.4758(3) 0.80496(17) 0.6258(3) 0.0254(11) Uani 1 1 d . U . . .
C41 C 0.5394(2) 0.83468(17) 0.7363(3) 0.0211(11) Uani 1 1 d . U . . .
H41 H 0.579811 0.838428 0.762105 0.025 Uiso 1 1 calc R . . . .
C55 C 0.8519(3) 0.51058(18) 0.1861(3) 0.0245(11) Uani 1 1 d . U . . .
C43 C 0.4233(3) 0.82356(17) 0.6597(3) 0.0268(12) Uani 1 1 d . U . . .
H43 H 0.382096 0.820735 0.635399 0.032 Uiso 1 1 calc R . . . .
C50 C 0.6489(3) 0.4831(2) 0.3449(3) 0.0278(12) Uani 1 1 d . U . . .
C46 C 0.4203(3) 0.81438(19) 0.2970(3) 0.0295(12) Uani 1 1 d . U . . .
H46 H 0.379606 0.811484 0.322438 0.035 Uiso 1 1 calc R . . . .
C8 C 0.8333(3) 0.2214(2) 0.5405(3) 0.0317(13) Uani 1 1 d . U . . .
H8 H 0.848096 0.210647 0.590477 0.038 Uiso 1 1 calc R . . . .
C3 C 0.6992(3) 0.2905(2) 0.4611(4) 0.0451(16) Uani 1 1 d . U . . .
H3 H 0.683020 0.299565 0.410816 0.054 Uiso 1 1 calc R . . . .
C36 C 0.4776(3) 0.7051(2) 0.6386(4) 0.0406(15) Uani 1 1 d . U . . .
H36A H 0.434603 0.692661 0.650129 0.061 Uiso 1 1 calc GR . . . .
H36B H 0.489716 0.727169 0.679914 0.061 Uiso 1 1 calc GR . . . .
H36C H 0.509022 0.679868 0.637454 0.061 Uiso 1 1 calc GR . . . .
C1 C 0.6071(3) 0.33357(18) 0.5246(3) 0.0273(12) Uani 1 1 d . U . . .
C7 C 0.7797(3) 0.2496(2) 0.5372(4) 0.0374(14) Uani 1 1 d . U . . .
C44 C 0.5335(3) 0.80007(19) 0.2900(3) 0.0247(11) Uani 1 1 d . U . . .
H44 H 0.571661 0.786845 0.311449 0.030 Uiso 1 1 calc R . . . .
C45 C 0.4745(3) 0.79579(18) 0.3309(3) 0.0258(12) Uani 1 1 d . U . . .
C37 C 0.4740(3) 0.6950(2) 0.3381(4) 0.0398(15) Uani 1 1 d . U . . .
H37A H 0.431581 0.681015 0.329298 0.060 Uiso 1 1 calc GR . . . .
H37B H 0.506426 0.670713 0.344636 0.060 Uiso 1 1 calc GR . . . .
H37C H 0.485429 0.714219 0.292467 0.060 Uiso 1 1 calc GR . . . .
C40 C 0.5363(3) 0.81038(19) 0.6633(3) 0.0277(12) Uani 1 1 d . U . . .
H40 H 0.574272 0.797996 0.640074 0.033 Uiso 1 1 calc R . . . .
C22 C 0.1526(3) 0.53322(18) 0.1974(3) 0.0261(12) Uani 1 1 d . U . . .
C23 C 0.1859(3) 0.4915(2) 0.1869(3) 0.0316(13) Uani 1 1 d . U . . .
H23 H 0.170850 0.470052 0.148645 0.038 Uiso 1 1 calc R . . . .
C26 C 0.5357(3) 0.62796(19) 0.4959(3) 0.0321(13) Uani 1 1 d . U . . .
H26 H 0.574817 0.645046 0.494737 0.038 Uiso 1 1 calc R . . . .
C34 C 0.4747(3) 0.77629(18) 0.5525(3) 0.0273(12) Uani 1 1 d . U . . .
C15 C 0.3184(3) 0.5018(2) 0.3355(4) 0.0356(14) Uani 1 1 d . U . . .
H15 H 0.332879 0.523132 0.374211 0.043 Uiso 1 1 calc R . . . .
C33 C 0.4731(3) 0.79820(17) 0.4797(3) 0.0245(11) Uani 1 1 d . U . . .
C4 C 0.7543(3) 0.2635(2) 0.4639(4) 0.0406(15) Uani 1 1 d . U . . .
C53 C 0.7547(3) 0.5200(2) 0.2617(4) 0.0336(13) Uani 1 1 d . U . . .
C17 C 0.2412(3) 0.48099(19) 0.2320(3) 0.0283(12) Uani 1 1 d . U . . .
C38 C 0.4712(3) 0.84974(19) 0.4742(3) 0.0339(13) Uani 1 1 d . U . . .
H38A H 0.479951 0.859173 0.419448 0.051 Uiso 1 1 calc GR . . . .
H38B H 0.503890 0.862927 0.509389 0.051 Uiso 1 1 calc GR . . . .
H38C H 0.428345 0.860771 0.489963 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.2632(3) 0.5127(2) 0.2905(3) 0.0327(13) Uani 1 1 d . U . . .
C21 C 0.1729(3) 0.5620(2) 0.2591(4) 0.0489(17) Uani 1 1 d . U . . .
H21 H 0.147594 0.588278 0.271998 0.059 Uiso 1 1 calc R . . . .
C35 C 0.4767(3) 0.72910(18) 0.5587(3) 0.0244(11) Uani 1 1 d . U . . .
C52 C 0.7422(3) 0.4719(2) 0.2620(4) 0.0344(13) Uani 1 1 d . U . . .
C11 C 0.8462(3) 0.2252(2) 0.3996(4) 0.0425(16) Uani 1 1 d . U . . .
H11 H 0.871153 0.220125 0.353166 0.051 Uiso 1 1 calc R . . . .
C54 C 0.8116(3) 0.5373(2) 0.2239(4) 0.0511(18) Uani 1 1 d . U . . .
H54 H 0.820297 0.569363 0.226337 0.061 Uiso 1 1 calc R . . . .
C5 C 0.6948(4) 0.2916(3) 0.6051(4) 0.0562(19) Uani 1 1 d . U . . .
H5 H 0.675010 0.300532 0.653516 0.067 Uiso 1 1 calc R . . . .
C51 C 0.6934(3) 0.4563(2) 0.3080(4) 0.0421(15) Uani 1 1 d . U . . .
H51 H 0.689856 0.423948 0.314930 0.051 Uiso 1 1 calc R . . . .
C19 C 0.3346(4) 0.4303(3) 0.2674(5) 0.058(2) Uani 1 1 d . U . . .
H19 H 0.357780 0.402385 0.260138 0.070 Uiso 1 1 calc R . . . .
C20 C 0.2291(3) 0.5534(2) 0.3024(4) 0.0488(17) Uani 1 1 d . U . . .
H20 H 0.244040 0.575357 0.339858 0.059 Uiso 1 1 calc R . . . .
C18 C 0.2805(4) 0.4419(3) 0.2190(5) 0.063(2) Uani 1 1 d . U . . .
H18 H 0.270242 0.422252 0.175736 0.075 Uiso 1 1 calc R . . . .
C6 C 0.7487(4) 0.2667(3) 0.6048(5) 0.060(2) Uani 1 1 d . U . . .
H6 H 0.767723 0.259922 0.654681 0.072 Uiso 1 1 calc R . . . .
C12 C 0.7868(3) 0.2507(3) 0.3950(4) 0.0515(18) Uani 1 1 d . U . . .
H12 H 0.769709 0.258900 0.344736 0.062 Uiso 1 1 calc R . . . .
C2B C 0.6474(6) 0.5275(5) 0.3224(8) 0.027(3) Uani 0.434(9) 1 d . U P A 1
H2B H 0.612118 0.546907 0.335825 0.032 Uiso 0.434(9) 1 calc R . P A 1
C1B C 0.7024(7) 0.5447(5) 0.2761(9) 0.035(3) Uani 0.434(9) 1 d . U P A 1
H1B H 0.700368 0.575156 0.255518 0.042 Uiso 0.434(9) 1 calc R . P A 1
C3B C 0.7761(8) 0.4449(5) 0.2089(11) 0.040(4) Uani 0.434(9) 1 d . U P A 1
H3B H 0.765095 0.413361 0.202802 0.048 Uiso 0.434(9) 1 calc R . P A 1
C4B C 0.8279(6) 0.4644(4) 0.1626(9) 0.025(3) Uani 0.434(9) 1 d . U P A 1
H4B H 0.846023 0.448272 0.118946 0.030 Uiso 0.434(9) 1 calc R . P A 1
C4A C 0.8525(6) 0.4639(4) 0.2118(8) 0.044(3) Uani 0.566(9) 1 d . U P A 2
H4A H 0.889845 0.446053 0.200619 0.052 Uiso 0.566(9) 1 calc R . P A 2
C3A C 0.8047(6) 0.4436(4) 0.2498(6) 0.029(2) Uani 0.566(9) 1 d . U P A 2
H3A H 0.808476 0.412969 0.268974 0.034 Uiso 0.566(9) 1 calc R . P A 2
C2A C 0.6759(6) 0.5270(4) 0.3674(8) 0.042(3) Uani 0.566(9) 1 d . U P A 2
H2A H 0.652728 0.545672 0.403814 0.050 Uiso 0.566(9) 1 calc R . P A 2
C1A C 0.7337(5) 0.5432(3) 0.3384(6) 0.033(3) Uani 0.566(9) 1 d . U P A 2
H1A H 0.758224 0.566547 0.363841 0.040 Uiso 0.566(9) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.980(3) . ?
Ni1 O9 2.041(4) 2_565 ?
Ni1 N1 2.082(4) . ?
Ni1 O2 2.022(4) . ?
Ni1 O13 2.067(5) 2_665 ?
Ni1 O7 2.027(4) . ?
Ni2 O1 2.000(3) . ?
Ni2 O3 2.039(4) . ?
Ni2 O10 2.040(4) 4_456 ?
Ni2 N3 2.084(4) 3_645 ?
Ni2 O4 2.008(4) . ?
Ni2 O6 2.038(4) . ?
Ni3 O1 1.977(3) 2_564 ?
Ni3 N2 2.058(4) 4_466 ?
Ni3 O8 1.993(4) . ?
Ni3 O11 2.040(4) 3_655 ?
Ni3 O5 1.999(4) 2_564 ?
Ni3 O12 2.004(5) 1_455 ?
O9 C24 1.223(6) . ?
O3 C13 1.216(6) . ?
N2 C42 1.320(7) . ?
N2 C41 1.372(6) . ?
O10 C10 1.249(6) . ?
N3 C47 1.320(7) . ?
N3 C48 1.400(7) . ?
N1 C29 1.355(6) . ?
N1 C25 1.326(7) . ?
O2 C13 1.233(6) . ?
O8 C24 1.296(6) . ?
O4 C1 1.217(7) . ?
O13 C56 1.196(6) . ?
O7 C49 1.219(6) . ?
O11 C10 1.221(6) . ?
O6 C49 1.187(6) . ?
O5 C1 1.274(7) . ?
O12 C56 1.223(6) . ?
C10 C9 1.466(7) . ?
C13 C14 1.531(7) . ?
C27 C28 1.372(7) . ?
C27 C30 1.510(7) . ?
C27 C26 1.380(7) . ?
C49 C50 1.501(7) . ?
C24 C22 1.471(7) . ?
C28 C29 1.412(7) . ?
C42 C43 1.386(7) . ?
C9 C8 1.419(7) . ?
C9 C11 1.367(8) . ?
C2 C3 1.384(8) . ?
C2 C1 1.489(7) . ?
C2 C5 1.472(9) . ?
C56 C55 1.523(7) . ?
C25 C26 1.367(7) . ?
C31 C32 1.374(7) . ?
C31 C30 1.431(7) . ?
C31 C37 1.521(8) . ?
C32 C45 1.495(7) . ?
C32 C33 1.416(7) . ?
C14 C15 1.359(8) . ?
C14 C19 1.393(9) . ?
C47 C46 1.409(7) . ?
C30 C35 1.424(7) . ?
C48 C44 1.339(7) . ?
C39 C43 1.343(7) . ?
C39 C40 1.413(8) . ?
C39 C34 1.492(7) . ?
C41 C40 1.421(8) . ?
C55 C54 1.306(8) . ?
C55 C4B 1.485(13) . ?
C55 C4A 1.424(12) . ?
C50 C51 1.357(8) . ?
C50 C2B 1.344(14) . ?
C50 C2A 1.444(13) . ?
C46 C45 1.371(8) . ?
C8 C7 1.381(8) . ?
C3 C4 1.387(9) . ?
C36 C35 1.519(8) . ?
C7 C4 1.403(8) . ?
C7 C6 1.401(9) . ?
C44 C45 1.410(7) . ?
C22 C23 1.405(8) . ?
C22 C21 1.400(8) . ?
C23 C17 1.409(8) . ?
C34 C33 1.383(7) . ?
C34 C35 1.375(7) . ?
C15 C16 1.409(8) . ?
C33 C38 1.501(7) . ?
C4 C12 1.394(9) . ?
C53 C52 1.420(8) . ?
C53 C54 1.432(9) . ?
C53 C1B 1.322(14) . ?
C53 C1A 1.522(12) . ?
C17 C16 1.425(7) . ?
C17 C18 1.415(9) . ?
C16 C20 1.392(9) . ?
C21 C20 1.397(9) . ?
C52 C51 1.353(8) . ?
C52 C3B 1.382(16) . ?
C52 C3A 1.547(12) . ?
C11 C12 1.439(9) . ?
C5 C6 1.331(10) . ?
C19 C18 1.428(10) . ?
C2B C1B 1.471(18) . ?
C3B C4B 1.444(19) . ?
C4A C3A 1.319(15) . ?
C2A C1A 1.375(15) . ?

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
O1 Ni1 O9 93.37(14) . 2_565 ?
O1 Ni1 N1 177.11(14) . . ?
O1 Ni1 O2 92.71(14) . . ?
O1 Ni1 O13 92.24(15) . 2_665 ?
O1 Ni1 O7 90.95(14) . . ?
O9 Ni1 N1 89.09(16) 2_565 . ?
O9 Ni1 O13 93.64(18) 2_565 2_665 ?
O2 Ni1 O9 85.95(17) . 2_565 ?
O2 Ni1 N1 89.00(16) . . ?
O2 Ni1 O13 175.05(17) . 2_665 ?
O2 Ni1 O7 92.32(17) . . ?
O13 Ni1 N1 86.06(16) 2_665 . ?
O7 Ni1 O9 175.42(18) . 2_565 ?
O7 Ni1 N1 86.64(16) . . ?
O7 Ni1 O13 87.72(18) . 2_665 ?
O1 Ni2 O3 92.07(14) . . ?
O1 Ni2 O10 91.86(14) . 4_456 ?
O1 Ni2 N3 178.96(14) . 3_645 ?
O1 Ni2 O4 93.81(15) . . ?
O1 Ni2 O6 90.61(15) . . ?
O3 Ni2 O10 87.04(17) . 4_456 ?
O3 Ni2 N3 87.62(16) . 3_645 ?
O10 Ni2 N3 89.12(16) 4_456 3_645 ?
O4 Ni2 O3 174.03(16) . . ?
O4 Ni2 O10 91.67(17) . 4_456 ?
O4 Ni2 N3 86.53(16) . 3_645 ?
O4 Ni2 O6 86.50(18) . . ?
O6 Ni2 O3 94.53(17) . . ?
O6 Ni2 O10 177.02(17) . 4_456 ?
O6 Ni2 N3 88.42(17) . 3_645 ?
O1 Ni3 N2 179.70(16) 2_564 4_466 ?
O1 Ni3 O8 92.65(15) 2_564 . ?
O1 Ni3 O11 91.59(14) 2_564 3_655 ?
O1 Ni3 O5 94.71(15) 2_564 2_564 ?
O1 Ni3 O12 92.18(16) 2_564 1_455 ?
O8 Ni3 N2 87.06(17) . 4_466 ?
O8 Ni3 O11 86.39(18) . 3_655 ?
O8 Ni3 O5 172.64(19) . 2_564 ?
O8 Ni3 O12 92.93(19) . 1_455 ?
O11 Ni3 N2 88.32(16) 3_655 4_466 ?
O5 Ni3 N2 85.58(17) 2_564 4_466 ?
O5 Ni3 O11 93.51(18) 2_564 3_655 ?
O5 Ni3 O12 86.68(19) 2_564 1_455 ?
O12 Ni3 N2 87.91(18) 1_455 4_466 ?
O12 Ni3 O11 176.19(18) 1_455 3_655 ?
Ni1 O1 Ni2 120.41(14) . . ?
Ni3 O1 Ni1 120.10(14) 2_565 . ?
Ni3 O1 Ni2 119.45(14) 2_565 . ?
C24 O9 Ni1 132.4(4) . 2_564 ?
C13 O3 Ni2 133.7(4) . . ?
C42 N2 Ni3 123.8(3) . 4_566 ?
C42 N2 C41 116.8(4) . . ?
C41 N2 Ni3 119.4(3) . 4_566 ?
C10 O10 Ni2 133.3(4) . 4_556 ?
C47 N3 Ni2 122.3(4) . 3_655 ?
C47 N3 C48 118.2(4) . . ?
C48 N3 Ni2 119.4(3) . 3_655 ?
C29 N1 Ni1 120.7(3) . . ?
C25 N1 Ni1 120.4(3) . . ?
C25 N1 C29 118.8(4) . . ?
C13 O2 Ni1 132.0(4) . . ?
C24 O8 Ni3 135.2(4) . . ?
C1 O4 Ni2 135.4(4) . . ?
C56 O13 Ni1 133.3(4) . 2_664 ?
C49 O7 Ni1 137.2(4) . . ?
C10 O11 Ni3 135.0(4) . 3_645 ?
C49 O6 Ni2 135.2(4) . . ?
C1 O5 Ni3 132.5(4) . 2_565 ?
C56 O12 Ni3 135.5(4) . 1_655 ?
O10 C10 C9 118.0(5) . . ?
O11 C10 O10 126.1(5) . . ?
O11 C10 C9 115.9(5) . . ?
O3 C13 O2 129.5(5) . . ?
O3 C13 C14 115.9(5) . . ?
O2 C13 C14 114.4(5) . . ?
C28 C27 C30 120.8(5) . . ?
C28 C27 C26 118.5(5) . . ?
C26 C27 C30 120.6(5) . . ?
O7 C49 C50 116.3(5) . . ?
O6 C49 O7 124.7(5) . . ?
O6 C49 C50 119.0(5) . . ?
O9 C24 O8 126.3(5) . . ?
O9 C24 C22 119.8(5) . . ?
O8 C24 C22 113.8(4) . . ?
C27 C28 C29 119.3(5) . . ?
N2 C42 C43 125.8(5) . . ?
N1 C29 C28 120.6(5) . . ?
C8 C9 C10 120.6(5) . . ?
C11 C9 C10 120.9(5) . . ?
C11 C9 C8 118.5(5) . . ?
C3 C2 C1 122.6(5) . . ?
C3 C2 C5 116.6(5) . . ?
C5 C2 C1 120.8(5) . . ?
O13 C56 O12 126.5(5) . . ?
O13 C56 C55 117.8(5) . . ?
O12 C56 C55 115.7(5) . . ?
N1 C25 C26 122.9(5) . . ?
C32 C31 C30 118.9(5) . . ?
C32 C31 C37 122.0(5) . . ?
C30 C31 C37 118.6(5) . . ?
C31 C32 C45 120.0(5) . . ?
C31 C32 C33 120.5(5) . . ?
C33 C32 C45 119.3(5) . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 C19 121.0(6) . . ?
C19 C14 C13 118.1(5) . . ?
N3 C47 C46 122.1(5) . . ?
C31 C30 C27 119.2(5) . . ?
C35 C30 C27 120.7(5) . . ?
C35 C30 C31 120.0(5) . . ?
C44 C48 N3 121.8(5) . . ?
C43 C39 C40 118.9(5) . . ?
C43 C39 C34 124.4(5) . . ?
C40 C39 C34 116.6(5) . . ?
N2 C41 C40 120.8(5) . . ?
C54 C55 C56 121.9(5) . . ?
C54 C55 C4B 117.0(7) . . ?
C54 C55 C4A 115.0(7) . . ?
C4B C55 C56 118.0(6) . . ?
C4A C55 C56 119.0(7) . . ?
C39 C43 C42 118.8(5) . . ?
C51 C50 C49 121.8(5) . . ?
C51 C50 C2A 111.4(7) . . ?
C2B C50 C49 119.5(7) . . ?
C2B C50 C51 115.9(8) . . ?
C2A C50 C49 121.8(6) . . ?
C45 C46 C47 119.5(5) . . ?
C7 C8 C9 121.4(5) . . ?
C2 C3 C4 123.0(6) . . ?
O4 C1 O5 127.0(5) . . ?
O4 C1 C2 117.8(5) . . ?
O5 C1 C2 115.2(5) . . ?
C8 C7 C4 120.5(6) . . ?
C8 C7 C6 123.1(6) . . ?
C6 C7 C4 116.3(6) . . ?
C48 C44 C45 120.2(5) . . ?
C46 C45 C32 123.7(5) . . ?
C46 C45 C44 118.1(5) . . ?
C44 C45 C32 118.2(5) . . ?
C39 C40 C41 118.9(5) . . ?
C23 C22 C24 118.6(5) . . ?
C21 C22 C24 123.6(5) . . ?
C21 C22 C23 117.5(5) . . ?
C22 C23 C17 121.2(5) . . ?
C25 C26 C27 119.8(5) . . ?
C33 C34 C39 118.7(5) . . ?
C35 C34 C39 119.5(5) . . ?
C35 C34 C33 121.8(5) . . ?
C14 C15 C16 122.8(6) . . ?
C32 C33 C38 119.2(5) . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 C38 121.0(5) . . ?
C3 C4 C7 120.1(6) . . ?
C3 C4 C12 121.4(6) . . ?
C12 C4 C7 118.5(6) . . ?
C52 C53 C54 119.8(6) . . ?
C52 C53 C1A 112.4(6) . . ?
C54 C53 C1A 117.3(7) . . ?
C1B C53 C52 112.7(8) . . ?
C1B C53 C54 124.4(8) . . ?
C23 C17 C16 119.6(5) . . ?
C23 C17 C18 123.9(6) . . ?
C18 C17 C16 116.3(6) . . ?
C15 C16 C17 119.1(5) . . ?
C20 C16 C15 121.8(6) . . ?
C20 C16 C17 119.1(5) . . ?
C20 C21 C22 122.1(6) . . ?
C30 C35 C36 119.5(5) . . ?
C34 C35 C30 118.7(5) . . ?
C34 C35 C36 121.7(5) . . ?
C53 C52 C3A 111.7(6) . . ?
C51 C52 C53 117.9(6) . . ?
C51 C52 C3B 124.1(8) . . ?
C51 C52 C3A 121.6(6) . . ?
C3B C52 C53 117.6(8) . . ?
C9 C11 C12 120.1(6) . . ?
C55 C54 C53 122.4(6) . . ?
C6 C5 C2 118.2(7) . . ?
C52 C51 C50 125.3(6) . . ?
C14 C19 C18 116.8(7) . . ?
C16 C20 C21 120.0(6) . . ?
C17 C18 C19 123.5(7) . . ?
C5 C6 C7 125.5(7) . . ?
C4 C12 C11 120.4(6) . . ?
C50 C2B C1B 117.3(11) . . ?
C53 C1B C2B 123.2(11) . . ?
C52 C3B C4B 120.4(12) . . ?
C3B C4B C55 117.3(11) . . ?
C3A C4A C55 124.5(11) . . ?
C4A C3A C52 117.1(9) . . ?
C1A C2A C50 123.1(10) . . ?
C2A C1A C53 113.5(9) . . ?

_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 -0.649 -0.371 -0.944 6327.3 877.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.549(11)
2 0.451(11)

