# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_mo_vk255_2_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2173859'
loop_
_audit_author_name
_audit_author_address
'Maryana Kraft'
;The University of Augsburg
Germany
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT250_mo_vk255_2_0m_a_sq  
;

PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.5 Note

RESPONSE: This problem is probably due to higher thermal motion of the linker

;

_vrf_PLAT420_mo_vk255_2_0m_a_sq  
;

PROBLEM: D-H Bond Without Acceptor O1 --H1 . Please Check

RESPONSE: No available acceptors could be found. 

;


# end Validation Reply Form

_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            'C72 H54 N24 Ni8 O6'
_chemical_formula_weight         1821.07

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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_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'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   25.4003(3)
_cell_length_b                   25.4003(3)
_cell_length_c                   25.4003(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16387.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8064
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      41.23

_exptl_crystal_description       octahedral
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.738
_exptl_crystal_F_000             3704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.930
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6428
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13546
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         29.971
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1249
_reflns_number_gt                1089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+10.7842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1249
_refine_ls_number_parameters     44
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Ni1 Ni 0.44128(2) 0.44128(2) 0.44128(2) 0.00866(8) Uani 1 6 d S T P . .
C1 C 0.25673(9) 0.28187(8) 0.54295(8) 0.0474(8) Uani 0.5 1 d D . P A -1
H3 H 0.2634(11) 0.3013(10) 0.5740(8) 0.068(9) Uiso 0.5 1 d D . P B -1
O1 O 0.500000 0.42108(5) 0.500000 0.0096(3) Uani 1 8 d DS T P . .
H1 H 0.500000 0.3900(7) 0.500000 0.040(11) Uiso 1 8 d DS . P . .
N1 N 0.38994(2) 0.38994(2) 0.47335(3) 0.01676(19) Uani 1 2 d S T P . .
C2 C 0.35446(3) 0.35446(3) 0.45695(5) 0.0250(3) Uani 1 2 d S T P . .
H2 H 0.3491(4) 0.3491(4) 0.4208(7) 0.030 Uiso 1 2 d S U P . .
C3 C 0.33029(4) 0.33029(4) 0.500000 0.0255(4) Uani 1 4 d S T P A .
C4 C 0.28951(5) 0.28951(5) 0.500000 0.0318(4) Uani 1 4 d S T P . .


_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 N1 2.0161(9) . ?
Ni1 N1 2.0162(9) 5 ?
Ni1 N1 2.0162(9) 9 ?
Ni1 O1 2.1707(4) 9 ?
Ni1 O1 2.1707(4) 5 ?
Ni1 O1 2.1707(4) . ?
Ni1 Ni1 2.9828(2) 98_556 ?
Ni1 Ni1 2.9828(2) 99_565 ?
Ni1 Ni1 2.9828(2) 100_655 ?
C1 C4 1.386(2) . ?
C1 H3 0.946(17) . ?
O1 H1 0.789(18) . ?
N1 C2 1.3409(14) . ?
N1 N1 1.3537(18) 98_556 ?
C2 C3 1.3963(15) . ?
C2 H2 0.939(17) . ?
C3 C4 1.465(2) . ?

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
N1 Ni1 N1 95.98(3) . 5 ?
N1 Ni1 N1 95.98(3) . 9 ?
N1 Ni1 N1 95.98(3) 5 9 ?
N1 Ni1 O1 90.80(3) . 9 ?
N1 Ni1 O1 169.85(4) 5 9 ?
N1 Ni1 O1 90.80(3) 9 9 ?
N1 Ni1 O1 169.84(4) . 5 ?
N1 Ni1 O1 90.80(3) 5 5 ?
N1 Ni1 O1 90.80(3) 9 5 ?
O1 Ni1 O1 81.53(5) 9 5 ?
N1 Ni1 O1 90.80(3) . . ?
N1 Ni1 O1 90.80(3) 5 . ?
N1 Ni1 O1 169.85(4) 9 . ?
O1 Ni1 O1 81.54(5) 9 . ?
O1 Ni1 O1 81.54(5) 5 . ?
N1 Ni1 Ni1 66.17(3) . 98_556 ?
N1 Ni1 Ni1 130.304(10) 5 98_556 ?
N1 Ni1 Ni1 130.304(10) 9 98_556 ?
O1 Ni1 Ni1 46.601(8) 9 98_556 ?
O1 Ni1 Ni1 103.67(4) 5 98_556 ?
O1 Ni1 Ni1 46.602(8) . 98_556 ?
N1 Ni1 Ni1 130.303(10) . 99_565 ?
N1 Ni1 Ni1 130.304(10) 5 99_565 ?
N1 Ni1 Ni1 66.17(3) 9 99_565 ?
O1 Ni1 Ni1 46.601(8) 9 99_565 ?
O1 Ni1 Ni1 46.601(8) 5 99_565 ?
O1 Ni1 Ni1 103.68(4) . 99_565 ?
Ni1 Ni1 Ni1 90.0 98_556 99_565 ?
N1 Ni1 Ni1 130.303(10) . 100_655 ?
N1 Ni1 Ni1 66.17(3) 5 100_655 ?
N1 Ni1 Ni1 130.304(10) 9 100_655 ?
O1 Ni1 Ni1 103.67(4) 9 100_655 ?
O1 Ni1 Ni1 46.601(8) 5 100_655 ?
O1 Ni1 Ni1 46.602(8) . 100_655 ?
Ni1 Ni1 Ni1 90.0 98_556 100_655 ?
Ni1 Ni1 Ni1 90.0 99_565 100_655 ?
C4 C1 H3 118.5(18) . . ?
Ni1 O1 Ni1 86.795(16) 3_656 100_655 ?
Ni1 O1 Ni1 86.795(16) 3_656 98_556 ?
Ni1 O1 Ni1 152.65(7) 100_655 98_556 ?
Ni1 O1 Ni1 152.65(7) 3_656 . ?
Ni1 O1 Ni1 86.795(16) 100_655 . ?
Ni1 O1 Ni1 86.795(16) 98_556 . ?
Ni1 O1 H1 103.68(4) 3_656 . ?
Ni1 O1 H1 103.68(4) 100_655 . ?
Ni1 O1 H1 103.68(3) 98_556 . ?
Ni1 O1 H1 103.68(4) . . ?
C2 N1 N1 108.09(7) . 98_556 ?
C2 N1 Ni1 138.07(8) . . ?
N1 N1 Ni1 113.84(3) 98_556 . ?
N1 C2 C3 110.35(11) . . ?
N1 C2 H2 119.9(10) . . ?
C3 C2 H2 129.8(9) . . ?
C2 C3 C2 103.09(14) . 98_556 ?
C2 C3 C4 128.45(7) . . ?
C2 C3 C4 128.46(7) 98_556 . ?
C1 C4 C3 121.59(9) . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.040



####################################################################### 
# 
# 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_mo_vk262_cs_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2173862'
loop_
_audit_author_name
_audit_author_address
'Maryana Kraft'
;The University of Augsburg
Germany
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;

# start Validation Reply Form


_vrf_PLAT420_mo_vk262_cs_0m_a_sq 
;

PROBLEM: D-H Bond Without Acceptor O1 --H1 . Please Check

RESPONSE: No available acceptors could be found. 

;


# end Validation Reply Form

_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            'C72 H54 Cs1.76 N24 Ni8 O6'
_chemical_formula_weight         2054.50

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'
Cs Cs -0.3680 2.1192 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_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'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   25.3948(5)
_cell_length_b                   25.3948(5)
_cell_length_c                   25.3948(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16377.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4132
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      28.4105

_exptl_crystal_description       octahedral
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.833
_exptl_crystal_F_000             4090
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    1.315
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16345
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             999
_reflns_number_gt                795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1024P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00070(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         999
_refine_ls_number_parameters     53
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.071
_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
Ni1 Ni 0.44132(2) 0.55868(2) 0.55868(2) 0.0120(3) Uani 1 6 d S T P . .
H1 H 0.3881(8) 0.500000 0.500000 0.26(13) Uiso 1 8 d DS . P . .
O1 O 0.42061(15) 0.500000 0.500000 0.0115(8) Uani 1 8 d DS T P . .
Cs1 Cs 0.4512(2) 0.7266(3) 0.5488(2) 0.114(4) Uani 0.073(2) 2 d S T P . .
N1 N 0.47333(10) 0.61010(6) 0.61010(6) 0.0192(6) Uani 1 2 d S T P . .
C1 C 0.45720(14) 0.64566(9) 0.64566(9) 0.0295(8) Uani 1 2 d DS T P . .
C2 C 0.500000 0.66974(12) 0.66974(12) 0.0283(10) Uani 1 4 d S T P . .
H2 H 0.4223(10) 0.6546(14) 0.6546(14) 0.069(15) Uiso 1 2 d DS . P . .
C3 C 0.500000 0.71066(12) 0.71066(12) 0.0345(12) Uani 1 4 d S T P . .
C4 C 0.5434(2) 0.7190(2) 0.7428(2) 0.050(2) Uani 0.5 1 d D . P A -1
H4 H 0.5750(12) 0.7015(18) 0.739(2) 0.037(15) Uiso 0.5 1 d D . P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.017(2) . ?
Ni1 N1 2.018(2) 10_656 ?
Ni1 N1 2.018(2) 7_665 ?
Ni1 O1 2.1721(10) 105_666 ?
Ni1 O1 2.1721(10) 101_666 ?
Ni1 O1 2.1722(10) . ?
Ni1 Ni1 2.9806(7) 100_655 ?
Ni1 Ni1 2.9806(7) 99_565 ?
Ni1 Ni1 2.9806(7) 98_556 ?
Ni1 Cs1 4.278(8) . ?
Ni1 Cs1 4.278(8) 10_656 ?
Ni1 Cs1 4.278(8) 7_665 ?
O1 H1 0.83(2) . ?
Cs1 Cs1 2.480(11) 100_655 ?
Cs1 Cs1 2.480(11) 98_556 ?
Cs1 C1 3.208(5) 10_656 ?
Cs1 C1 3.208(5) . ?
Cs1 N1 3.389(7) 10_656 ?
Cs1 N1 3.389(7) . ?
Cs1 Cs1 3.508(15) 3_656 ?
Cs1 C2 3.612(4) . ?
Cs1 C2 3.612(4) 10_656 ?
Cs1 H2 3.331(9) . ?
N1 C1 1.341(4) . ?
N1 N1 1.355(5) 100_655 ?
C1 C2 1.389(4) . ?
C1 H2 0.943(19) . ?
C2 C3 1.470(6) . ?
C3 C4 1.386(6) . ?
C4 H4 0.925(19) . ?

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
N1 Ni1 N1 95.90(10) . 10_656 ?
N1 Ni1 N1 95.90(10) . 7_665 ?
N1 Ni1 N1 95.90(10) 10_656 7_665 ?
N1 Ni1 O1 90.62(9) . 105_666 ?
N1 Ni1 O1 170.24(12) 10_656 105_666 ?
N1 Ni1 O1 90.63(9) 7_665 105_666 ?
N1 Ni1 O1 90.62(9) . 101_666 ?
N1 Ni1 O1 90.63(9) 10_656 101_666 ?
N1 Ni1 O1 170.24(12) 7_665 101_666 ?
O1 Ni1 O1 82.03(15) 105_666 101_666 ?
N1 Ni1 O1 170.24(12) . . ?
N1 Ni1 O1 90.63(9) 10_656 . ?
N1 Ni1 O1 90.63(9) 7_665 . ?
O1 Ni1 O1 82.03(15) 105_666 . ?
O1 Ni1 O1 82.03(15) 101_666 . ?
N1 Ni1 Ni1 66.23(7) . 100_655 ?
N1 Ni1 Ni1 130.33(3) 10_656 100_655 ?
N1 Ni1 Ni1 130.33(3) 7_665 100_655 ?
O1 Ni1 Ni1 46.68(2) 105_666 100_655 ?
O1 Ni1 Ni1 46.68(2) 101_666 100_655 ?
O1 Ni1 Ni1 104.01(10) . 100_655 ?
N1 Ni1 Ni1 130.33(3) . 99_565 ?
N1 Ni1 Ni1 130.33(3) 10_656 99_565 ?
N1 Ni1 Ni1 66.24(7) 7_665 99_565 ?
O1 Ni1 Ni1 46.68(2) 105_666 99_565 ?
O1 Ni1 Ni1 104.01(10) 101_666 99_565 ?
O1 Ni1 Ni1 46.68(2) . 99_565 ?
Ni1 Ni1 Ni1 90.0 100_655 99_565 ?
N1 Ni1 Ni1 130.33(3) . 98_556 ?
N1 Ni1 Ni1 66.24(7) 10_656 98_556 ?
N1 Ni1 Ni1 130.33(3) 7_665 98_556 ?
O1 Ni1 Ni1 104.01(10) 105_666 98_556 ?
O1 Ni1 Ni1 46.68(2) 101_666 98_556 ?
O1 Ni1 Ni1 46.68(2) . 98_556 ?
Ni1 Ni1 Ni1 90.0 100_655 98_556 ?
Ni1 Ni1 Ni1 90.0 99_565 98_556 ?
N1 Ni1 Cs1 50.90(4) . . ?
N1 Ni1 Cs1 50.90(4) 10_656 . ?
N1 Ni1 Cs1 118.50(13) 7_665 . ?
O1 Ni1 Cs1 131.13(5) 105_666 . ?
O1 Ni1 Cs1 71.25(14) 101_666 . ?
O1 Ni1 Cs1 131.13(5) . . ?
Ni1 Ni1 Cs1 86.65(8) 100_655 . ?
Ni1 Ni1 Cs1 175.26(11) 99_565 . ?
Ni1 Ni1 Cs1 86.65(8) 98_556 . ?
N1 Ni1 Cs1 118.51(13) . 10_656 ?
N1 Ni1 Cs1 50.90(4) 10_656 10_656 ?
N1 Ni1 Cs1 50.90(4) 7_665 10_656 ?
O1 Ni1 Cs1 131.13(5) 105_666 10_656 ?
O1 Ni1 Cs1 131.13(5) 101_666 10_656 ?
O1 Ni1 Cs1 71.25(15) . 10_656 ?
Ni1 Ni1 Cs1 175.26(11) 100_655 10_656 ?
Ni1 Ni1 Cs1 86.65(8) 99_565 10_656 ?
Ni1 Ni1 Cs1 86.65(8) 98_556 10_656 ?
Cs1 Ni1 Cs1 96.49(14) . 10_656 ?
N1 Ni1 Cs1 50.90(4) . 7_665 ?
N1 Ni1 Cs1 118.50(13) 10_656 7_665 ?
N1 Ni1 Cs1 50.90(4) 7_665 7_665 ?
O1 Ni1 Cs1 71.25(14) 105_666 7_665 ?
O1 Ni1 Cs1 131.13(5) 101_666 7_665 ?
O1 Ni1 Cs1 131.13(5) . 7_665 ?
Ni1 Ni1 Cs1 86.65(8) 100_655 7_665 ?
Ni1 Ni1 Cs1 86.65(8) 99_565 7_665 ?
Ni1 Ni1 Cs1 175.26(11) 98_556 7_665 ?
Cs1 Ni1 Cs1 96.49(14) . 7_665 ?
Cs1 Ni1 Cs1 96.49(14) 10_656 7_665 ?
Ni1 O1 Ni1 152.0(2) . 4_566 ?
Ni1 O1 Ni1 86.64(5) . 98_556 ?
Ni1 O1 Ni1 86.64(5) 4_566 98_556 ?
Ni1 O1 Ni1 86.64(5) . 99_565 ?
Ni1 O1 Ni1 86.64(5) 4_566 99_565 ?
Ni1 O1 Ni1 152.0(2) 98_556 99_565 ?
Ni1 O1 H1 104.01(10) . . ?
Ni1 O1 H1 104.01(10) 4_566 . ?
Ni1 O1 H1 104.01(10) 98_556 . ?
Ni1 O1 H1 104.01(10) 99_565 . ?
Cs1 Cs1 Cs1 90.001(2) 100_655 98_556 ?
Cs1 Cs1 C1 140.04(17) 100_655 10_656 ?
Cs1 Cs1 C1 87.26(12) 98_556 10_656 ?
Cs1 Cs1 C1 87.26(12) 100_655 . ?
Cs1 Cs1 C1 140.04(17) 98_556 . ?
C1 Cs1 C1 70.30(19) 10_656 . ?
Cs1 Cs1 N1 117.33(13) 100_655 10_656 ?
Cs1 Cs1 N1 80.44(10) 98_556 10_656 ?
C1 Cs1 N1 23.25(8) 10_656 10_656 ?
C1 Cs1 N1 65.81(16) . 10_656 ?
Cs1 Cs1 N1 80.44(10) 100_655 . ?
Cs1 Cs1 N1 117.33(14) 98_556 . ?
C1 Cs1 N1 65.81(16) 10_656 . ?
C1 Cs1 N1 23.25(8) . . ?
N1 Cs1 N1 52.47(14) 10_656 . ?
Cs1 Cs1 Cs1 45.001(1) 100_655 3_656 ?
Cs1 Cs1 Cs1 45.001(2) 98_556 3_656 ?
C1 Cs1 Cs1 120.54(17) 10_656 3_656 ?
C1 Cs1 Cs1 120.55(17) . 3_656 ?
N1 Cs1 Cs1 101.96(15) 10_656 3_656 ?
N1 Cs1 Cs1 101.96(15) . 3_656 ?
Cs1 Cs1 C2 69.92(10) 100_655 . ?
Cs1 Cs1 C2 148.21(16) 98_556 . ?
C1 Cs1 C2 92.74(17) 10_656 . ?
C1 Cs1 C2 22.51(7) . . ?
N1 Cs1 C2 87.13(17) 10_656 . ?
N1 Cs1 C2 37.26(9) . . ?
Cs1 Cs1 C2 110.99(13) 3_656 . ?
Cs1 Cs1 C2 148.21(16) 100_655 10_656 ?
Cs1 Cs1 C2 69.92(10) 98_556 10_656 ?
C1 Cs1 C2 22.51(7) 10_656 10_656 ?
C1 Cs1 C2 92.74(17) . 10_656 ?
N1 Cs1 C2 37.26(9) 10_656 10_656 ?
N1 Cs1 C2 87.14(17) . 10_656 ?
Cs1 Cs1 C2 110.99(13) 3_656 10_656 ?
C2 Cs1 C2 115.09(18) . 10_656 ?
Cs1 Cs1 Ni1 93.35(7) 100_655 . ?
Cs1 Cs1 Ni1 93.35(8) 98_556 . ?
C1 Cs1 Ni1 47.13(12) 10_656 . ?
C1 Cs1 Ni1 47.13(12) . . ?
N1 Cs1 Ni1 27.52(8) 10_656 . ?
N1 Cs1 Ni1 27.51(8) . . ?
Cs1 Cs1 Ni1 94.74(11) 3_656 . ?
C2 Cs1 Ni1 64.67(13) . . ?
C2 Cs1 Ni1 64.67(13) 10_656 . ?
Cs1 Cs1 H2 102.7(5) 100_655 . ?
Cs1 Cs1 H2 143.7(9) 98_556 . ?
C1 Cs1 H2 61.2(8) 10_656 . ?
C1 Cs1 H2 16.4(3) . . ?
N1 Cs1 H2 63.5(9) 10_656 . ?
N1 Cs1 H2 35.6(5) . . ?
Cs1 Cs1 H2 136.5(4) 3_656 . ?
C2 Cs1 H2 34.0(6) . . ?
C2 Cs1 H2 82.6(8) 10_656 . ?
Ni1 Cs1 H2 52.6(8) . . ?
C1 N1 N1 107.78(19) . 100_655 ?
C1 N1 Ni1 138.5(2) . . ?
N1 N1 Ni1 113.77(7) 100_655 . ?
C1 N1 Cs1 70.77(14) . . ?
N1 N1 Cs1 99.56(10) 100_655 . ?
Ni1 N1 Cs1 101.58(10) . . ?
C1 N1 Cs1 70.77(14) . 7_665 ?
N1 N1 Cs1 99.56(10) 100_655 7_665 ?
Ni1 N1 Cs1 101.59(10) . 7_665 ?
Cs1 N1 Cs1 140.7(3) . 7_665 ?
N1 C1 C2 110.7(3) . . ?
N1 C1 Cs1 85.97(18) . . ?
C2 C1 Cs1 95.33(10) . . ?
N1 C1 Cs1 85.97(18) . 7_665 ?
C2 C1 Cs1 95.33(10) . 7_665 ?
Cs1 C1 Cs1 168.4(2) . 7_665 ?
N1 C1 H2 128(3) . . ?
C2 C1 H2 122(3) . . ?
Cs1 C1 H2 89.2(4) . . ?
Cs1 C1 H2 89.2(4) 7_665 . ?
C1 C2 C1 103.0(4) . 100_655 ?
C1 C2 C3 128.5(2) . . ?
C1 C2 C3 128.5(2) 100_655 . ?
C1 C2 Cs1 62.16(10) . . ?
C1 C2 Cs1 94.04(19) 100_655 . ?
C3 C2 Cs1 108.57(16) . . ?
C1 C2 Cs1 62.16(10) . 7_665 ?
C1 C2 Cs1 94.04(19) 100_655 7_665 ?
C3 C2 Cs1 108.57(16) . 7_665 ?
Cs1 C2 Cs1 124.2(2) . 7_665 ?
C1 C2 Cs1 94.04(19) . 100_655 ?
C1 C2 Cs1 62.16(10) 100_655 100_655 ?
C3 C2 Cs1 108.57(16) . 100_655 ?
Cs1 C2 Cs1 40.2(2) . 100_655 ?
Cs1 C2 Cs1 142.9(3) 7_665 100_655 ?
C1 C2 Cs1 94.04(19) . 104_565 ?
C1 C2 Cs1 62.16(10) 100_655 104_565 ?
C3 C2 Cs1 108.57(16) . 104_565 ?
Cs1 C2 Cs1 142.9(3) . 104_565 ?
Cs1 C2 Cs1 40.2(2) 7_665 104_565 ?
Cs1 C2 Cs1 124.2(2) 100_655 104_565 ?
C4 C3 C2 121.6(3) . . ?
C3 C4 H4 123(3) . . ?

_refine_diff_density_max         0.791
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_mo_vk256_cs_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2173860'
loop_
_audit_author_name
_audit_author_address
'Maryana Kraft'
;The University of Augsburg
Germany
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;

# start Validation Reply Form


_vrf_PLAT420_mo_vk256_cs_0m_a_sq 
;

PROBLEM: D-H Bond Without Acceptor O1 --H1 . Please Check

RESPONSE: No available acceptors could be found. 

;


# end Validation Reply Form

_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            'C72 H54 Cs1.27 N24 Ni8 O6'
_chemical_formula_weight         1990.00

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'
Cs Cs -0.3680 2.1192 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_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'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   25.4123(5)
_cell_length_b                   25.4123(5)
_cell_length_c                   25.4123(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16410.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.6585
_cell_measurement_theta_max      39.671

_exptl_crystal_description       octahedral
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.805
_exptl_crystal_F_000             3984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    1.207
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25161
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         29.956
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1249
_reflns_number_gt                1126
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²+34.6654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1249
_refine_ls_number_parameters     52
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.001
_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
Ni1 Ni 0.44129(2) 0.55871(2) 0.55871(2) 0.00730(18) Uani 1 6 d S T P . .
H1 H 0.3882(8) 0.500000 0.500000 0.029(17) Uiso 1 8 d DS . P . .
O1 O 0.42082(9) 0.500000 0.500000 0.0075(5) Uani 1 8 d DS T P . .
N1 N 0.47341(6) 0.61014(4) 0.61014(4) 0.0153(3) Uani 1 2 d S T P . .
C1 C 0.45706(9) 0.64561(6) 0.64561(6) 0.0241(5) Uani 1 2 d S T P . .
Cs1 Cs 0.45240(19) 0.7248(3) 0.45240(19) 0.077(3) Uani 0.0531(14) 2 d S T P . .
C2 C 0.500000 0.66969(8) 0.66969(8) 0.0234(6) Uani 1 4 d S T P . .
H2 H 0.4209(14) 0.6523(9) 0.6523(9) 0.035(8) Uiso 1 2 d S . P . .
C3 C 0.500000 0.71059(8) 0.71059(8) 0.0296(8) Uani 1 4 d S T P . .
C4 C 0.54313(16) 0.71797(14) 0.74317(14) 0.0363(9) Uani 0.5 1 d D U P A -1
H3 H 0.5758(12) 0.702(2) 0.739(2) 0.070(19) Uiso 0.5 1 d D . P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.0203(16) . ?
Ni1 N1 2.0203(16) 10_656 ?
Ni1 N1 2.0203(16) 7_665 ?
Ni1 O1 2.1732(6) . ?
Ni1 O1 2.1733(6) 105_666 ?
Ni1 O1 2.1733(6) 101_666 ?
Ni1 Ni1 2.9842(4) 99_565 ?
Ni1 Ni1 2.9842(4) 100_655 ?
Ni1 Ni1 2.9842(4) 98_556 ?
Ni1 Cs1 4.239(6) 105_666 ?
Ni1 Cs1 4.239(6) 98_556 ?
Ni1 Cs1 4.239(6) 104_565 ?
O1 H1 0.83(2) . ?
N1 C1 1.341(2) . ?
N1 N1 1.352(3) 100_655 ?
N1 Cs1 3.361(5) 98_556 ?
N1 Cs1 3.361(5) 104_565 ?
N1 Cs1 3.817(5) 3_656 ?
N1 Cs1 3.817(5) 7_665 ?
C1 C2 1.393(3) . ?
C1 Cs1 3.204(4) 104_565 ?
C1 Cs1 3.204(4) 98_556 ?
C1 H2 0.95(4) . ?
Cs1 Cs1 2.419(10) 100_655 ?
Cs1 Cs1 2.419(10) 98_556 ?
Cs1 Cs1 3.422(14) 3_656 ?
Cs1 C2 3.612(3) 10_656 ?
Cs1 C2 3.612(3) 98_556 ?
C2 C3 1.470(4) . ?
C3 C4 1.386(4) . ?
C4 H3 0.93(2) . ?

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
N1 Ni1 N1 95.98(6) . 10_656 ?
N1 Ni1 N1 95.98(6) . 7_665 ?
N1 Ni1 N1 95.98(6) 10_656 7_665 ?
N1 Ni1 O1 170.02(8) . . ?
N1 Ni1 O1 90.68(5) 10_656 . ?
N1 Ni1 O1 90.68(5) 7_665 . ?
N1 Ni1 O1 90.68(5) . 105_666 ?
N1 Ni1 O1 170.02(8) 10_656 105_666 ?
N1 Ni1 O1 90.68(5) 7_665 105_666 ?
O1 Ni1 O1 81.79(9) . 105_666 ?
N1 Ni1 O1 90.68(5) . 101_666 ?
N1 Ni1 O1 90.68(5) 10_656 101_666 ?
N1 Ni1 O1 170.02(8) 7_665 101_666 ?
O1 Ni1 O1 81.79(9) . 101_666 ?
O1 Ni1 O1 81.80(9) 105_666 101_666 ?
N1 Ni1 Ni1 130.302(17) . 99_565 ?
N1 Ni1 Ni1 130.303(17) 10_656 99_565 ?
N1 Ni1 Ni1 66.17(5) 7_665 99_565 ?
O1 Ni1 Ni1 46.642(14) . 99_565 ?
O1 Ni1 Ni1 46.643(15) 105_666 99_565 ?
O1 Ni1 Ni1 103.85(6) 101_666 99_565 ?
N1 Ni1 Ni1 66.17(5) . 100_655 ?
N1 Ni1 Ni1 130.303(17) 10_656 100_655 ?
N1 Ni1 Ni1 130.303(17) 7_665 100_655 ?
O1 Ni1 Ni1 103.85(6) . 100_655 ?
O1 Ni1 Ni1 46.643(15) 105_666 100_655 ?
O1 Ni1 Ni1 46.643(14) 101_666 100_655 ?
Ni1 Ni1 Ni1 90.0 99_565 100_655 ?
N1 Ni1 Ni1 130.302(17) . 98_556 ?
N1 Ni1 Ni1 66.17(5) 10_656 98_556 ?
N1 Ni1 Ni1 130.303(17) 7_665 98_556 ?
O1 Ni1 Ni1 46.642(14) . 98_556 ?
O1 Ni1 Ni1 103.85(6) 105_666 98_556 ?
O1 Ni1 Ni1 46.643(15) 101_666 98_556 ?
Ni1 Ni1 Ni1 90.0 99_565 98_556 ?
Ni1 Ni1 Ni1 90.0 100_655 98_556 ?
N1 Ni1 Cs1 119.24(11) . 105_666 ?
N1 Ni1 Cs1 51.11(3) 10_656 105_666 ?
N1 Ni1 Cs1 51.11(3) 7_665 105_666 ?
O1 Ni1 Cs1 70.75(11) . 105_666 ?
O1 Ni1 Cs1 130.82(5) 105_666 105_666 ?
O1 Ni1 Cs1 130.82(5) 101_666 105_666 ?
Ni1 Ni1 Cs1 86.18(7) 99_565 105_666 ?
Ni1 Ni1 Cs1 174.60(10) 100_655 105_666 ?
Ni1 Ni1 Cs1 86.18(7) 98_556 105_666 ?
N1 Ni1 Cs1 51.11(3) . 98_556 ?
N1 Ni1 Cs1 51.11(3) 10_656 98_556 ?
N1 Ni1 Cs1 119.23(11) 7_665 98_556 ?
O1 Ni1 Cs1 130.82(5) . 98_556 ?
O1 Ni1 Cs1 130.82(5) 105_666 98_556 ?
O1 Ni1 Cs1 70.75(11) 101_666 98_556 ?
Ni1 Ni1 Cs1 174.60(10) 99_565 98_556 ?
Ni1 Ni1 Cs1 86.18(7) 100_655 98_556 ?
Ni1 Ni1 Cs1 86.18(7) 98_556 98_556 ?
Cs1 Ni1 Cs1 97.37(12) 105_666 98_556 ?
N1 Ni1 Cs1 51.11(3) . 104_565 ?
N1 Ni1 Cs1 119.23(11) 10_656 104_565 ?
N1 Ni1 Cs1 51.11(3) 7_665 104_565 ?
O1 Ni1 Cs1 130.82(5) . 104_565 ?
O1 Ni1 Cs1 70.75(11) 105_666 104_565 ?
O1 Ni1 Cs1 130.82(5) 101_666 104_565 ?
Ni1 Ni1 Cs1 86.18(7) 99_565 104_565 ?
Ni1 Ni1 Cs1 86.18(7) 100_655 104_565 ?
Ni1 Ni1 Cs1 174.60(10) 98_556 104_565 ?
Cs1 Ni1 Cs1 97.37(12) 105_666 104_565 ?
Cs1 Ni1 Cs1 97.37(12) 98_556 104_565 ?
Ni1 O1 Ni1 152.31(12) . 4_566 ?
Ni1 O1 Ni1 86.72(3) . 98_556 ?
Ni1 O1 Ni1 86.72(3) 4_566 98_556 ?
Ni1 O1 Ni1 86.72(3) . 99_565 ?
Ni1 O1 Ni1 86.72(3) 4_566 99_565 ?
Ni1 O1 Ni1 152.31(12) 98_556 99_565 ?
Ni1 O1 H1 103.85(6) . . ?
Ni1 O1 H1 103.85(6) 4_566 . ?
Ni1 O1 H1 103.85(6) 98_556 . ?
Ni1 O1 H1 103.85(6) 99_565 . ?
C1 N1 N1 108.05(12) . 100_655 ?
C1 N1 Ni1 138.12(15) . . ?
N1 N1 Ni1 113.83(5) 100_655 . ?
C1 N1 Cs1 71.70(12) . 98_556 ?
N1 N1 Cs1 99.14(9) 100_655 98_556 ?
Ni1 N1 Cs1 100.99(7) . 98_556 ?
C1 N1 Cs1 71.70(12) . 104_565 ?
N1 N1 Cs1 99.14(9) 100_655 104_565 ?
Ni1 N1 Cs1 100.99(7) . 104_565 ?
Cs1 N1 Cs1 142.6(3) 98_556 104_565 ?
C1 N1 Cs1 85.40(10) . 3_656 ?
N1 N1 Cs1 60.40(8) 100_655 3_656 ?
Ni1 N1 Cs1 115.09(10) . 3_656 ?
Cs1 N1 Cs1 38.74(16) 98_556 3_656 ?
Cs1 N1 Cs1 143.15(15) 104_565 3_656 ?
C1 N1 Cs1 85.40(10) . 7_665 ?
N1 N1 Cs1 60.40(8) 100_655 7_665 ?
Ni1 N1 Cs1 115.09(10) . 7_665 ?
Cs1 N1 Cs1 143.15(15) 98_556 7_665 ?
Cs1 N1 Cs1 38.74(16) 104_565 7_665 ?
Cs1 N1 Cs1 113.1(2) 3_656 7_665 ?
N1 C1 C2 110.4(2) . . ?
N1 C1 Cs1 84.89(14) . 104_565 ?
C2 C1 Cs1 95.43(7) . 104_565 ?
N1 C1 Cs1 84.89(14) . 98_556 ?
C2 C1 Cs1 95.43(7) . 98_556 ?
Cs1 C1 Cs1 167.1(2) 104_565 98_556 ?
N1 C1 H2 123(2) . . ?
C2 C1 H2 127(2) . . ?
Cs1 C1 H2 89.5(3) 104_565 . ?
Cs1 C1 H2 89.5(3) 98_556 . ?
Cs1 Cs1 Cs1 89.997(1) 100_655 98_556 ?
Cs1 Cs1 C1 141.02(13) 100_655 107_655 ?
Cs1 Cs1 C1 87.88(10) 98_556 107_655 ?
Cs1 Cs1 C1 87.88(10) 100_655 98_556 ?
Cs1 Cs1 C1 141.02(13) 98_556 98_556 ?
C1 Cs1 C1 70.32(14) 107_655 98_556 ?
Cs1 Cs1 N1 80.86(9) 100_655 98_556 ?
Cs1 Cs1 N1 118.22(11) 98_556 98_556 ?
C1 Cs1 N1 66.21(11) 107_655 98_556 ?
C1 Cs1 N1 23.41(5) 98_556 98_556 ?
Cs1 Cs1 N1 118.22(11) 100_655 107_655 ?
Cs1 Cs1 N1 80.86(9) 98_556 107_655 ?
C1 Cs1 N1 23.41(5) 107_655 107_655 ?
C1 Cs1 N1 66.21(11) 98_556 107_655 ?
N1 Cs1 N1 53.06(10) 98_556 107_655 ?
Cs1 Cs1 Cs1 45.0 100_655 3_656 ?
Cs1 Cs1 Cs1 44.998(1) 98_556 3_656 ?
C1 Cs1 Cs1 121.57(13) 107_655 3_656 ?
C1 Cs1 Cs1 121.57(13) 98_556 3_656 ?
N1 Cs1 Cs1 102.83(13) 98_556 3_656 ?
N1 Cs1 Cs1 102.83(13) 107_655 3_656 ?
Cs1 Cs1 C2 149.19(13) 100_655 10_656 ?
Cs1 Cs1 C2 70.44(9) 98_556 10_656 ?
C1 Cs1 C2 22.57(5) 107_655 10_656 ?
C1 Cs1 C2 92.79(13) 98_556 10_656 ?
N1 Cs1 C2 87.64(13) 98_556 10_656 ?
N1 Cs1 C2 37.33(6) 107_655 10_656 ?
Cs1 Cs1 C2 111.75(11) 3_656 10_656 ?
Cs1 Cs1 C2 70.44(9) 100_655 98_556 ?
Cs1 Cs1 C2 149.19(13) 98_556 98_556 ?
C1 Cs1 C2 92.79(13) 107_655 98_556 ?
C1 Cs1 C2 22.57(5) 98_556 98_556 ?
N1 Cs1 C2 37.33(6) 98_556 98_556 ?
N1 Cs1 C2 87.64(13) 107_655 98_556 ?
Cs1 Cs1 C2 111.75(11) 3_656 98_556 ?
C2 Cs1 C2 115.15(15) 10_656 98_556 ?
Cs1 Cs1 N1 114.60(10) 100_655 10_656 ?
Cs1 Cs1 N1 60.40(8) 98_556 10_656 ?
C1 Cs1 N1 34.79(7) 107_655 10_656 ?
C1 Cs1 N1 85.42(13) 98_556 10_656 ?
N1 Cs1 N1 68.78(12) 98_556 10_656 ?
N1 Cs1 N1 20.47(6) 107_655 10_656 ?
Cs1 Cs1 N1 86.85(10) 3_656 10_656 ?
C2 Cs1 N1 35.03(6) 10_656 10_656 ?
C2 Cs1 N1 105.54(15) 98_556 10_656 ?
Cs1 Cs1 N1 60.40(8) 100_655 3_656 ?
Cs1 Cs1 N1 114.60(10) 98_556 3_656 ?
C1 Cs1 N1 85.42(13) 107_655 3_656 ?
C1 Cs1 N1 34.79(7) 98_556 3_656 ?
N1 Cs1 N1 20.47(6) 98_556 3_656 ?
N1 Cs1 N1 68.78(12) 107_655 3_656 ?
Cs1 Cs1 N1 86.85(10) 3_656 3_656 ?
C2 Cs1 N1 105.54(15) 10_656 3_656 ?
C2 Cs1 N1 35.03(6) 98_556 3_656 ?
N1 Cs1 N1 80.14(14) 10_656 3_656 ?
Cs1 Cs1 Ni1 93.82(7) 100_655 98_556 ?
Cs1 Cs1 Ni1 93.82(7) 98_556 98_556 ?
C1 Cs1 Ni1 47.59(9) 107_655 98_556 ?
C1 Cs1 Ni1 47.59(9) 98_556 98_556 ?
N1 Cs1 Ni1 27.90(6) 98_556 98_556 ?
N1 Cs1 Ni1 27.90(6) 107_655 98_556 ?
Cs1 Cs1 Ni1 95.41(9) 3_656 98_556 ?
C2 Cs1 Ni1 65.12(9) 10_656 98_556 ?
C2 Cs1 Ni1 65.12(9) 98_556 98_556 ?
N1 Cs1 Ni1 41.00(7) 10_656 98_556 ?
N1 Cs1 Ni1 41.00(7) 3_656 98_556 ?
C1 C2 C1 103.2(2) 100_655 . ?
C1 C2 C3 128.41(13) 100_655 . ?
C1 C2 C3 128.41(13) . . ?
C1 C2 Cs1 93.17(14) 100_655 104_565 ?
C1 C2 Cs1 62.00(8) . 104_565 ?
C3 C2 Cs1 109.47(12) . 104_565 ?
C1 C2 Cs1 93.17(14) 100_655 98_556 ?
C1 C2 Cs1 62.00(8) . 98_556 ?
C3 C2 Cs1 109.47(12) . 98_556 ?
Cs1 C2 Cs1 123.62(16) 104_565 98_556 ?
C1 C2 Cs1 62.00(8) 100_655 3_656 ?
C1 C2 Cs1 93.17(14) . 3_656 ?
C3 C2 Cs1 109.47(12) . 3_656 ?
Cs1 C2 Cs1 141.1(2) 104_565 3_656 ?
Cs1 C2 Cs1 39.13(18) 98_556 3_656 ?
C1 C2 Cs1 62.00(8) 100_655 7_665 ?
C1 C2 Cs1 93.17(14) . 7_665 ?
C3 C2 Cs1 109.47(12) . 7_665 ?
Cs1 C2 Cs1 39.13(18) 104_565 7_665 ?
Cs1 C2 Cs1 141.1(2) 98_556 7_665 ?
Cs1 C2 Cs1 123.62(16) 3_656 7_665 ?
C4 C3 C2 121.19(17) . . ?
C3 C4 H3 125(4) . . ?

_refine_diff_density_max         1.603
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_mo_vk262_act_cubic_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2173861'
loop_
_audit_author_name
_audit_author_address
'Maryana Kraft'
;The University of Augsburg
Germany
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT250_mo_vk262_act_cubic_0m_a_sq 
;

PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.3 Note

RESPONSE: This problem is probably due to higher thermal motion of the linker

;

_vrf_PLAT420_mo_vk262_act_cubic_0m_a_sq 
;

PROBLEM: D-H Bond Without Acceptor O1 --H1 . Please Check

RESPONSE: No available acceptors could be found. 

;


# end Validation Reply Form

_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            'C72 H54 N24 Ni8 O6'
_chemical_formula_weight         1821.07

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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_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'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   25.3036(11)
_cell_length_b                   25.3036(11)
_cell_length_c                   25.3036(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16201(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9705
_cell_measurement_theta_min      2.2765
_cell_measurement_theta_max      33.432

_exptl_crystal_description       octahedral
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.747
_exptl_crystal_F_000             3704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.940
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_T_max  0.7355
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            125932
_diffrn_reflns_av_unetI/netI     0.0067
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             993
_reflns_number_gt                850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+26.9618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         993
_refine_ls_number_parameters     42
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.002
_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
Ni1 Ni 0.44169(2) 0.44169(2) 0.44169(2) 0.01353(12) Uani 1 6 d S T P . .
C1 C 0.54188(15) 0.25485(15) 0.28372(14) 0.0754(15) Uani 0.5 1 d D . P A -1
H3 H 0.5749(10) 0.2567(17) 0.3023(13) 0.100(15) Uiso 0.5 1 d D . P B -1
N1 N 0.47397(6) 0.39038(4) 0.39038(4) 0.0346(3) Uani 1 2 d S T P . .
O1 O 0.42079(7) 0.500000 0.500000 0.0124(4) Uani 1 8 d DS T P . .
H1 H 0.3898(7) 0.500000 0.500000 0.015 Uiso 1 8 d DS U P . .
C2 C 0.45711(9) 0.35463(5) 0.35463(5) 0.0473(5) Uani 1 2 d S T P . .
H2 H 0.421111 0.347094 0.347094 0.057 Uiso 1 2 calc R U P . .
C3 C 0.500000 0.33045(7) 0.33045(7) 0.0484(7) Uani 1 4 d S T P A .
C4 C 0.500000 0.28931(7) 0.28931(7) 0.0557(9) Uani 1 4 d S T P . .


_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 N1 2.0094(14) . ?
Ni1 N1 2.0095(14) 9 ?
Ni1 N1 2.0095(14) 5 ?
Ni1 O1 2.1527(5) . ?
Ni1 O1 2.1527(5) 5 ?
Ni1 O1 2.1527(5) 9 ?
Ni1 Ni1 2.9510(3) 98_556 ?
Ni1 Ni1 2.9510(3) 99_565 ?
Ni1 Ni1 2.9510(3) 100_655 ?
C1 C4 1.380(4) . ?
N1 N1 1.317(3) 100_655 ?
N1 C2 1.349(2) . ?
C2 C3 1.388(3) . ?
C3 C4 1.472(4) . ?

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
N1 Ni1 N1 96.19(6) . 9 ?
N1 Ni1 N1 96.19(6) . 5 ?
N1 Ni1 N1 96.19(6) 9 5 ?
N1 Ni1 O1 170.23(6) . . ?
N1 Ni1 O1 90.32(5) 9 . ?
N1 Ni1 O1 90.32(5) 5 . ?
N1 Ni1 O1 90.32(5) . 5 ?
N1 Ni1 O1 90.32(5) 9 5 ?
N1 Ni1 O1 170.23(6) 5 5 ?
O1 Ni1 O1 82.35(7) . 5 ?
N1 Ni1 O1 90.32(5) . 9 ?
N1 Ni1 O1 170.23(6) 9 9 ?
N1 Ni1 O1 90.32(5) 5 9 ?
O1 Ni1 O1 82.35(7) . 9 ?
O1 Ni1 O1 82.35(7) 5 9 ?
N1 Ni1 Ni1 130.245(16) . 98_556 ?
N1 Ni1 Ni1 66.02(4) 9 98_556 ?
N1 Ni1 Ni1 130.245(16) 5 98_556 ?
O1 Ni1 Ni1 46.728(11) . 98_556 ?
O1 Ni1 Ni1 46.729(11) 5 98_556 ?
O1 Ni1 Ni1 104.22(5) 9 98_556 ?
N1 Ni1 Ni1 130.245(16) . 99_565 ?
N1 Ni1 Ni1 130.245(16) 9 99_565 ?
N1 Ni1 Ni1 66.02(4) 5 99_565 ?
O1 Ni1 Ni1 46.728(11) . 99_565 ?
O1 Ni1 Ni1 104.22(5) 5 99_565 ?
O1 Ni1 Ni1 46.729(11) 9 99_565 ?
Ni1 Ni1 Ni1 90.0 98_556 99_565 ?
N1 Ni1 Ni1 66.02(4) . 100_655 ?
N1 Ni1 Ni1 130.245(16) 9 100_655 ?
N1 Ni1 Ni1 130.245(16) 5 100_655 ?
O1 Ni1 Ni1 104.22(5) . 100_655 ?
O1 Ni1 Ni1 46.729(11) 5 100_655 ?
O1 Ni1 Ni1 46.729(11) 9 100_655 ?
Ni1 Ni1 Ni1 90.0 98_556 100_655 ?
Ni1 Ni1 Ni1 90.0 99_565 100_655 ?
N1 N1 C2 108.44(11) 100_655 . ?
N1 N1 Ni1 113.99(4) 100_655 . ?
C2 N1 Ni1 137.57(14) . . ?
Ni1 O1 Ni1 86.54(2) 4_566 99_565 ?
Ni1 O1 Ni1 86.54(2) 4_566 98_556 ?
Ni1 O1 Ni1 151.56(9) 99_565 98_556 ?
Ni1 O1 Ni1 151.56(9) 4_566 . ?
Ni1 O1 Ni1 86.54(2) 99_565 . ?
Ni1 O1 Ni1 86.54(2) 98_556 . ?
N1 C2 C3 110.13(19) . . ?
C2 C3 C2 102.9(2) 100_655 . ?
C2 C3 C4 128.57(12) 100_655 . ?
C2 C3 C4 128.57(12) . . ?
C1 C4 C3 121.29(16) . . ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.038



