# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_q
_database_code_depnum_ccdc_archive 'CCDC 2290111'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2023-08-22 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Co2 Cs N6 O18, C5 H6 N'
_chemical_formula_sum            'C5 H6 Co2 Cs N7 O18'
_chemical_formula_weight         702.94

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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   8.6905(14)
_cell_length_b                   11.9599(18)
_cell_length_c                   18.386(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1911.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    126(2)
_cell_measurement_reflns_used    5391
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.43

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.722
_shelx_estimated_absorpt_T_min   0.382
_shelx_estimated_absorpt_T_max   0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2129
_exptl_absorpt_correction_T_max  0.4399
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      126(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19577
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.215
_diffrn_reflns_theta_max         30.606
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3042
_reflns_number_gt                2564
_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.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0310P)²+6.7651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3042
_refine_ls_number_parameters     160
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.067
_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
Cs1 Cs 0.41931(4) 0.250000 0.38617(2) 0.01733(10) Uani 1 2 d S T P . .
Co1 Co 0.20790(6) 0.49904(5) 0.68835(3) 0.01434(13) Uani 1 1 d . . . . .
O4 O -0.0216(3) 0.5055(3) 0.71997(17) 0.0191(6) Uani 1 1 d . . . . .
O2 O 0.4149(4) 0.4762(3) 0.62377(16) 0.0200(6) Uani 1 1 d . . . . .
O10 O 0.0749(5) 0.750000 0.7162(2) 0.0192(8) Uani 1 2 d S T P . .
O7 O 0.1953(4) 0.3402(2) 0.73584(17) 0.0207(6) Uani 1 1 d . . . . .
O6 O -0.2568(3) 0.5622(3) 0.70713(16) 0.0190(6) Uani 1 1 d . . . . .
O5 O -0.0925(4) 0.5925(3) 0.62100(16) 0.0223(6) Uani 1 1 d . . . . .
O1 O 0.1893(4) 0.4391(3) 0.58189(18) 0.0230(7) Uani 1 1 d . . . . .
O9 O 0.2440(4) 0.6602(2) 0.64935(18) 0.0220(6) Uani 1 1 d . . . . .
O3 O 0.3910(4) 0.4024(3) 0.51558(19) 0.0303(8) Uani 1 1 d . . . . .
N4 N 0.1826(6) 0.750000 0.6735(3) 0.0149(9) Uani 1 2 d S T P . .
O8 O 0.3407(6) 0.250000 0.6589(3) 0.0295(11) Uani 1 2 d S T P . .
N2 N -0.1210(4) 0.5543(3) 0.68142(19) 0.0157(7) Uani 1 1 d . . . . .
N3 N 0.2467(6) 0.250000 0.7084(3) 0.0200(10) Uani 1 2 d S T P . .
N1 N 0.3346(4) 0.4377(3) 0.5719(2) 0.0191(7) Uani 1 1 d . . . . .
N1S N 0.6664(8) 0.250000 0.6035(4) 0.056(2) Uani 1 2 d S TU P A 1
H1SA H 0.586604 0.250001 0.632954 0.067 Uiso 1 2 calc R U P A 1
C3S C 0.9127(9) 0.250000 0.5167(4) 0.0389(18) Uani 1 2 d S T P A 1
H3SA H 1.002832 0.249999 0.487490 0.047 Uiso 1 2 calc R U P A 1
C2S C 0.8502(7) 0.3482(5) 0.5369(4) 0.0426(15) Uani 1 1 d . . . A 1
H2SA H 0.892673 0.416730 0.520221 0.051 Uiso 1 1 calc R U . A 1
C1S C 0.7261(8) 0.3479(6) 0.5815(4) 0.058(2) Uani 1 1 d . U . A 1
H1SB H 0.681602 0.416440 0.596994 0.069 Uiso 1 1 calc R U . A 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
Cs1 O3 3.007(3) 7_565 ?
Cs1 O3 3.007(3) . ?
Cs1 O10 3.125(4) 2_564 ?
Cs1 O6 3.160(3) 3_546 ?
Cs1 O6 3.160(3) 5_566 ?
Cs1 O9 3.184(3) 5_666 ?
Cs1 O9 3.184(3) 3_646 ?
Cs1 O5 3.411(3) 3_546 ?
Cs1 O5 3.411(3) 5_566 ?
Cs1 O2 3.582(3) 5_666 ?
Cs1 O2 3.582(3) 3_646 ?
Cs1 N4 3.630(5) 5_666 ?
Co1 O4 2.079(3) . ?
Co1 O9 2.080(3) . ?
Co1 O6 2.087(3) 6_657 ?
Co1 O1 2.091(3) . ?
Co1 O7 2.093(3) . ?
Co1 O2 2.173(3) . ?
O4 N2 1.261(4) . ?
O2 N1 1.269(5) . ?
O10 N4 1.221(6) . ?
O7 N3 1.272(4) . ?
O6 N2 1.275(4) . ?
O5 N2 1.227(4) . ?
O1 N1 1.277(5) . ?
O9 N4 1.279(4) . ?
O3 N1 1.220(5) . ?
O8 N3 1.223(7) . ?
N1S C1S 1.344(9) . ?
N1S C1S 1.344(9) 7_565 ?
N1S H1SA 0.8800 . ?
C3S C2S 1.346(7) 7_565 ?
C3S C2S 1.346(7) . ?
C3S H3SA 0.9500 . ?
C2S C1S 1.354(10) . ?
C2S H2SA 0.9500 . ?
C1S H1SB 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cs1 O3 74.63(14) 7_565 . ?
O3 Cs1 O10 142.40(7) 7_565 2_564 ?
O3 Cs1 O10 142.40(7) . 2_564 ?
O3 Cs1 O6 87.82(9) 7_565 3_546 ?
O3 Cs1 O6 145.49(9) . 3_546 ?
O10 Cs1 O6 57.61(7) 2_564 3_546 ?
O3 Cs1 O6 145.49(9) 7_565 5_566 ?
O3 Cs1 O6 87.82(9) . 5_566 ?
O10 Cs1 O6 57.61(7) 2_564 5_566 ?
O6 Cs1 O6 90.63(12) 3_546 5_566 ?
O3 Cs1 O9 116.22(9) 7_565 5_666 ?
O3 Cs1 O9 91.89(9) . 5_666 ?
O10 Cs1 O9 77.30(10) 2_564 5_666 ?
O6 Cs1 O9 122.62(8) 3_546 5_666 ?
O6 Cs1 O9 93.41(8) 5_566 5_666 ?
O3 Cs1 O9 91.89(9) 7_565 3_646 ?
O3 Cs1 O9 116.22(9) . 3_646 ?
O10 Cs1 O9 77.30(10) 2_564 3_646 ?
O6 Cs1 O9 93.41(8) 3_546 3_646 ?
O6 Cs1 O9 122.62(8) 5_566 3_646 ?
O9 Cs1 O9 39.42(11) 5_666 3_646 ?
O3 Cs1 O5 68.15(9) 7_565 3_546 ?
O3 Cs1 O5 107.29(9) . 3_546 ?
O10 Cs1 O5 88.55(8) 2_564 3_546 ?
O6 Cs1 O5 38.21(7) 3_546 3_546 ?
O6 Cs1 O5 89.97(8) 5_566 3_546 ?
O9 Cs1 O5 160.64(8) 5_666 3_546 ?
O9 Cs1 O5 124.82(8) 3_646 3_546 ?
O3 Cs1 O5 107.29(9) 7_565 5_566 ?
O3 Cs1 O5 68.15(9) . 5_566 ?
O10 Cs1 O5 88.55(8) 2_564 5_566 ?
O6 Cs1 O5 89.97(8) 3_546 5_566 ?
O6 Cs1 O5 38.21(7) 5_566 5_566 ?
O9 Cs1 O5 124.82(8) 5_666 5_566 ?
O9 Cs1 O5 160.64(8) 3_646 5_566 ?
O5 Cs1 O5 67.04(11) 3_546 5_566 ?
O3 Cs1 O2 128.86(9) 7_565 5_666 ?
O3 Cs1 O2 61.26(8) . 5_666 ?
O10 Cs1 O2 86.71(6) 2_564 5_666 ?
O6 Cs1 O2 143.32(7) 3_546 5_666 ?
O6 Cs1 O2 60.14(8) 5_566 5_666 ?
O9 Cs1 O2 46.51(7) 5_666 5_666 ?
O9 Cs1 O2 85.89(7) 3_646 5_666 ?
O5 Cs1 O2 146.91(8) 3_546 5_666 ?
O5 Cs1 O2 80.10(7) 5_566 5_666 ?
O3 Cs1 O2 61.26(8) 7_565 3_646 ?
O3 Cs1 O2 128.86(9) . 3_646 ?
O10 Cs1 O2 86.71(6) 2_564 3_646 ?
O6 Cs1 O2 60.14(8) 3_546 3_646 ?
O6 Cs1 O2 143.32(7) 5_566 3_646 ?
O9 Cs1 O2 85.89(7) 5_666 3_646 ?
O9 Cs1 O2 46.51(7) 3_646 3_646 ?
O5 Cs1 O2 80.10(7) 3_546 3_646 ?
O5 Cs1 O2 146.91(8) 5_566 3_646 ?
O2 Cs1 O2 132.17(10) 5_666 3_646 ?
O3 Cs1 N4 108.48(9) 7_565 5_666 ?
O3 Cs1 N4 108.48(9) . 5_666 ?
O10 Cs1 N4 71.49(12) 2_564 5_666 ?
O6 Cs1 N4 105.18(8) 3_546 5_666 ?
O6 Cs1 N4 105.18(8) 5_566 5_666 ?
O9 Cs1 N4 20.31(6) 5_666 5_666 ?
O9 Cs1 N4 20.31(6) 3_646 5_666 ?
O5 Cs1 N4 141.46(6) 3_546 5_666 ?
O5 Cs1 N4 141.46(6) 5_566 5_666 ?
O2 Cs1 N4 66.50(5) 5_666 5_666 ?
O2 Cs1 N4 66.50(5) 3_646 5_666 ?
O4 Co1 O9 101.93(12) . . ?
O4 Co1 O6 82.53(12) . 6_657 ?
O9 Co1 O6 87.71(13) . 6_657 ?
O4 Co1 O1 101.55(13) . . ?
O9 Co1 O1 90.40(13) . . ?
O6 Co1 O1 175.79(12) 6_657 . ?
O4 Co1 O7 82.35(12) . . ?
O9 Co1 O7 172.89(14) . . ?
O6 Co1 O7 87.24(12) 6_657 . ?
O1 Co1 O7 94.31(13) . . ?
O4 Co1 O2 162.16(12) . . ?
O9 Co1 O2 78.65(12) . . ?
O6 Co1 O2 115.27(12) 6_657 . ?
O1 Co1 O2 60.63(12) . . ?
O7 Co1 O2 99.05(12) . . ?
N2 O4 Co1 121.2(3) . . ?
N1 O2 Co1 90.1(2) . . ?
N1 O2 Cs1 121.0(2) . 5_666 ?
Co1 O2 Cs1 104.25(11) . 5_666 ?
N4 O10 Cs1 129.1(4) . 2_565 ?
N3 O7 Co1 125.8(3) . . ?
N2 O6 Co1 116.8(2) . 6_557 ?
N2 O6 Cs1 105.4(2) . 5_566 ?
Co1 O6 Cs1 133.74(12) 6_557 5_566 ?
N2 O5 Cs1 94.1(2) . 5_566 ?
N1 O1 Co1 93.6(2) . . ?
N4 O9 Co1 126.5(3) . . ?
N4 O9 Cs1 99.9(3) . 5_666 ?
Co1 O9 Cs1 121.45(13) . 5_666 ?
N1 O3 Cs1 156.0(3) . . ?
O10 N4 O9 122.9(2) . 7_575 ?
O10 N4 O9 122.9(2) . . ?
O9 N4 O9 114.2(5) 7_575 . ?
O10 N4 Cs1 157.6(4) . 5_666 ?
O9 N4 Cs1 59.8(2) 7_575 5_666 ?
O9 N4 Cs1 59.8(2) . 5_666 ?
O5 N2 O4 122.9(4) . . ?
O5 N2 O6 119.7(3) . . ?
O4 N2 O6 117.4(3) . . ?
O5 N2 Cs1 66.6(2) . 5_566 ?
O4 N2 Cs1 163.7(3) . 5_566 ?
O6 N2 Cs1 55.27(19) . 5_566 ?
O8 N3 O7 122.0(2) . 7_565 ?
O8 N3 O7 122.0(3) . . ?
O7 N3 O7 116.0(5) 7_565 . ?
O3 N1 O2 122.8(4) . . ?
O3 N1 O1 121.6(4) . . ?
O2 N1 O1 115.5(3) . . ?
C1S N1S C1S 121.3(8) . 7_565 ?
C1S N1S H1SA 119.3 . . ?
C1S N1S H1SA 119.3 7_565 . ?
C2S C3S C2S 121.5(8) 7_565 . ?
C2S C3S H3SA 119.3 7_565 . ?
C2S C3S H3SA 119.3 . . ?
C1S C2S C3S 119.1(6) . . ?
C1S C2S H2SA 120.5 . . ?
C3S C2S H2SA 120.5 . . ?
N1S C1S C2S 119.5(6) . . ?
N1S C1S H1SB 120.3 . . ?
C2S C1S H1SB 120.3 . . ?

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
Cs1 O10 N4 O9 -89.8(5) 2_565 . . 7_575 ?
Cs1 O10 N4 O9 89.8(5) 2_565 . . . ?
Cs1 O10 N4 Cs1 0.000(4) 2_565 . . 5_666 ?
Co1 O9 N4 O10 -11.8(7) . . . . ?
Cs1 O9 N4 O10 -153.8(5) 5_666 . . . ?
Co1 O9 N4 O9 167.89(19) . . . 7_575 ?
Cs1 O9 N4 O9 25.9(5) 5_666 . . 7_575 ?
Co1 O9 N4 Cs1 142.0(4) . . . 5_666 ?
Cs1 O5 N2 O4 -165.0(3) 5_566 . . . ?
Cs1 O5 N2 O6 15.9(4) 5_566 . . . ?
Co1 O4 N2 O5 6.1(5) . . . . ?
Co1 O4 N2 O6 -174.7(3) . . . . ?
Co1 O4 N2 Cs1 -115.6(8) . . . 5_566 ?
Co1 O6 N2 O5 -178.1(3) 6_557 . . . ?
Cs1 O6 N2 O5 -17.8(4) 5_566 . . . ?
Co1 O6 N2 O4 2.6(4) 6_557 . . . ?
Cs1 O6 N2 O4 163.0(3) 5_566 . . . ?
Co1 O6 N2 Cs1 -160.4(3) 6_557 . . 5_566 ?
Co1 O7 N3 O8 17.6(8) . . . . ?
Co1 O7 N3 O7 -163.0(2) . . . 7_565 ?
Cs1 O3 N1 O2 143.4(6) . . . . ?
Cs1 O3 N1 O1 -37.2(10) . . . . ?
Co1 O2 N1 O3 -176.7(4) . . . . ?
Cs1 O2 N1 O3 76.5(5) 5_666 . . . ?
Co1 O2 N1 O1 3.9(4) . . . . ?
Cs1 O2 N1 O1 -102.9(3) 5_666 . . . ?
Co1 O1 N1 O3 176.6(4) . . . . ?
Co1 O1 N1 O2 -4.0(4) . . . . ?
C2S C3S C2S C1S 3.2(12) 7_565 . . . ?
C1S N1S C1S C2S -0.9(12) 7_565 . . . ?
C3S C2S C1S N1S -1.1(10) . . . . ?

_refine_diff_density_max         1.972
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.182


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: HNO3'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ninh4
_database_code_depnum_ccdc_archive 'CCDC 2291443'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H10 N8 Ni2 O18'
_chemical_formula_weight         587.63

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   8.658(3)
_cell_length_b                   11.869(4)
_cell_length_c                   17.593(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1807.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3269
_cell_measurement_theta_min      2.322
_cell_measurement_theta_max      28.66

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.201
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16446
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.070
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2505
_reflns_number_gt                1780
_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.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.1008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2505
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.21568(5) 0.49995(4) 0.31320(2) 0.01211(14) Uani 1 1 d . . . . .
O7 O 0.1946(3) 0.6588(2) 0.26508(15) 0.0172(5) Uani 1 1 d . . . . .
O9 O 0.2550(3) 0.3400(2) 0.35446(15) 0.0172(5) Uani 1 1 d . . . . .
N4 N 0.1944(5) 0.250000 0.3299(2) 0.0138(9) Uani 1 2 d S T P . .
O4 O -0.0112(3) 0.4924(2) 0.28295(15) 0.0166(5) Uani 1 1 d . . . . .
N3 N 0.2468(5) 0.750000 0.2934(3) 0.0161(9) Uani 1 2 d S T P . .
O10 O 0.0867(4) 0.250000 0.2849(2) 0.0161(7) Uani 1 2 d S T P . .
O6 O -0.0865(3) 0.4012(2) 0.38459(14) 0.0184(6) Uani 1 1 d . . . . .
O3 O 0.4032(3) 0.6034(2) 0.48853(15) 0.0220(6) Uani 1 1 d . . . . .
O2 O 0.4233(3) 0.5278(2) 0.37573(14) 0.0160(5) Uani 1 1 d . . . . .
O5 O -0.2476(3) 0.4356(2) 0.29348(14) 0.0154(5) Uani 1 1 d . . . . .
O8 O 0.3402(5) 0.750000 0.3452(2) 0.0273(10) Uani 1 2 d S T P . .
O1 O 0.1969(3) 0.5589(2) 0.42283(14) 0.0184(6) Uani 1 1 d . . . . .
N2 N -0.1124(3) 0.4418(3) 0.32189(17) 0.0140(6) Uani 1 1 d . . . . .
N1 N 0.3442(3) 0.5641(3) 0.43136(17) 0.0155(6) Uani 1 1 d . . . . .
N1S N 0.3285(6) 0.250000 0.6011(3) 0.0362(15) Uani 1 2 d S T P . .
H1SA H 0.413440 0.250001 0.628548 0.043 Uiso 1 2 calc R U P . .
C4S C 0.0636(6) 0.250000 0.5210(3) 0.0208(11) Uani 1 2 d S T P . .
H4SA H -0.031743 0.250000 0.494237 0.025 Uiso 1 2 calc R U P . .
C3S C 0.1322(5) 0.3500(4) 0.5403(2) 0.0244(9) Uani 1 1 d . . . . .
H3SA H 0.086533 0.419341 0.525266 0.029 Uiso 1 1 calc R U . . .
C2S C 0.2655(5) 0.3499(4) 0.5808(3) 0.0313(11) Uani 1 1 d . . . . .
H2SA H 0.313839 0.418740 0.594668 0.038 Uiso 1 1 calc R U . . .
N5 N 0.0886(5) 0.250000 0.1190(2) 0.0187(9) Uani 1 2 d S T P . .
H3N H 0.134148 0.314570 0.140332 0.022 Uiso 1 1 d R U . . .
H2N H 0.097118 0.250000 0.065762 0.022 Uiso 1 2 d R U P . .
H1N H -0.019102 0.250000 0.125992 0.022 Uiso 1 2 d R U 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 O4 2.037(3) . ?
Ni1 O5 2.051(3) 6_656 ?
Ni1 O1 2.058(3) . ?
Ni1 O9 2.061(3) . ?
Ni1 O7 2.074(3) . ?
Ni1 O2 2.133(3) . ?
O7 N3 1.275(3) . ?
O9 N4 1.266(3) . ?
N4 O10 1.223(5) . ?
O4 N2 1.264(4) . ?
N3 O8 1.218(6) . ?
O6 N2 1.224(4) . ?
O3 N1 1.221(4) . ?
O2 N1 1.270(4) . ?
O5 N2 1.275(4) . ?
O1 N1 1.285(4) . ?
N1S C2S 1.353(6) 7_565 ?
N1S C2S 1.353(6) . ?
N1S H1SA 0.8800 . ?
C4S C3S 1.370(5) . ?
C4S C3S 1.370(5) 7_565 ?
C4S H4SA 0.9500 . ?
C3S C2S 1.357(6) . ?
C3S H3SA 0.9500 . ?
C2S H2SA 0.9500 . ?
N5 H3N 0.9400 . ?
N5 H2N 0.9401 . ?
N5 H1N 0.9401 . ?
N5 H3N 0.9400 7_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ni1 O5 83.91(10) . 6_656 ?
O4 Ni1 O1 100.58(10) . . ?
O5 Ni1 O1 175.10(10) 6_656 . ?
O4 Ni1 O9 102.17(10) . . ?
O5 Ni1 O9 87.34(11) 6_656 . ?
O1 Ni1 O9 89.77(11) . . ?
O4 Ni1 O7 81.29(10) . . ?
O5 Ni1 O7 88.77(11) 6_656 . ?
O1 Ni1 O7 93.83(11) . . ?
O9 Ni1 O7 174.48(11) . . ?
O4 Ni1 O2 162.57(11) . . ?
O5 Ni1 O2 113.52(10) 6_656 . ?
O1 Ni1 O2 62.01(10) . . ?
O9 Ni1 O2 79.74(10) . . ?
O7 Ni1 O2 98.26(10) . . ?
N3 O7 Ni1 125.5(2) . . ?
N4 O9 Ni1 126.0(2) . . ?
O10 N4 O9 122.5(2) . . ?
O10 N4 O9 122.5(2) . 7_565 ?
O9 N4 O9 115.0(4) . 7_565 ?
N2 O4 Ni1 123.2(2) . . ?
O8 N3 O7 121.9(2) . 7_575 ?
O8 N3 O7 121.9(2) . . ?
O7 N3 O7 116.3(4) 7_575 . ?
N1 O2 Ni1 89.75(19) . . ?
N2 O5 Ni1 118.7(2) . 6_556 ?
N1 O1 Ni1 92.72(19) . . ?
O6 N2 O4 123.3(3) . . ?
O6 N2 O5 119.9(3) . . ?
O4 N2 O5 116.8(3) . . ?
O3 N1 O2 122.6(3) . . ?
O3 N1 O1 122.0(3) . . ?
O2 N1 O1 115.4(3) . . ?
C2S N1S C2S 122.4(5) 7_565 . ?
C2S N1S H1SA 118.8 7_565 . ?
C2S N1S H1SA 118.8 . . ?
C3S C4S C3S 120.1(5) . 7_565 ?
C3S C4S H4SA 119.9 . . ?
C3S C4S H4SA 119.9 7_565 . ?
C2S C3S C4S 119.9(4) . . ?
C2S C3S H3SA 120.1 . . ?
C4S C3S H3SA 120.1 . . ?
C3S C2S N1S 118.9(4) . . ?
C3S C2S H2SA 120.6 . . ?
N1S C2S H2SA 120.6 . . ?
H3N N5 H2N 111.4 . . ?
H3N N5 H1N 111.4 . . ?
H2N N5 H1N 102.0 . . ?
H3N N5 H3N 109.2 . 7_565 ?
H2N N5 H3N 111.4 . 7_565 ?
H1N N5 H3N 111.4 . 7_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1S H1SA O8 0.88 2.18 3.020(6) 159.0 5_666 yes
N5 H3N O5 0.94 2.11 3.039(4) 167.7 6_656 yes
N5 H2N O3 0.94 2.21 2.882(4) 127.8 2_564 yes
N5 H2N O3 0.94 2.21 2.882(4) 127.8 8_655 yes
N5 H1N O9 0.94 2.25 3.114(5) 151.6 6_556 yes
N5 H1N O9 0.94 2.25 3.114(5) 151.6 4_455 yes
N5 H1N N4 0.94 2.60 3.529(6) 170.1 6_556 yes

_refine_diff_density_max         0.616
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.140

####################################################################### 
# 
# 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_csni
_database_code_depnum_ccdc_archive 'CCDC 2291442'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ni2 Cs N6 O18, C5 H6 N'
_chemical_formula_sum            'C5 H6 Cs N7 Ni2 O18'
_chemical_formula_weight         702.50

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   8.632(3)
_cell_length_b                   11.859(4)
_cell_length_c                   18.173(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1860.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5791
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      29.43

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    4.064
_shelx_estimated_absorpt_T_min   0.366
_shelx_estimated_absorpt_T_max   0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4018
_exptl_absorpt_correction_T_max  0.4983
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17611
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2581
_reflns_number_gt                2266
_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.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+0.7844P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00138(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2581
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
Cs1 Cs 0.42373(2) 0.750000 0.61474(2) 0.00978(8) Uani 1 2 d S T P . .
Ni1 Ni 0.20697(3) 0.50030(3) 0.31182(2) 0.00731(9) Uani 1 1 d . . . . .
O7 O 0.1934(2) 0.65922(15) 0.26427(9) 0.0118(4) Uani 1 1 d . . . . .
O9 O 0.2350(2) 0.34052(14) 0.35353(10) 0.0119(4) Uani 1 1 d . . . . .
N4 N 0.1765(3) 0.250000 0.32831(15) 0.0093(6) Uani 1 2 d S T P . .
O4 O -0.0176(2) 0.49507(15) 0.28089(9) 0.0107(3) Uani 1 1 d . . . . .
N3 N 0.2450(3) 0.750000 0.29197(16) 0.0097(6) Uani 1 2 d S T P . .
O10 O 0.0706(3) 0.250000 0.28384(13) 0.0114(5) Uani 1 2 d S T P . .
O6 O -0.0948(2) 0.40770(16) 0.38065(9) 0.0127(4) Uani 1 1 d . . . . .
O3 O 0.3923(2) 0.59649(17) 0.48342(10) 0.0179(4) Uani 1 1 d . . . . .
O2 O 0.4122(2) 0.52241(16) 0.37367(9) 0.0115(4) Uani 1 1 d . . . . .
O5 O -0.25334(19) 0.43661(15) 0.29041(9) 0.0106(3) Uani 1 1 d . . . . .
O8 O 0.3393(3) 0.750000 0.34228(14) 0.0150(5) Uani 1 2 d S T P . .
O1 O 0.18769(19) 0.56081(16) 0.41741(9) 0.0120(4) Uani 1 1 d . . . . .
N2 N -0.1193(2) 0.44560(17) 0.31903(11) 0.0079(4) Uani 1 1 d . . . . .
N1 N 0.3338(2) 0.56118(18) 0.42740(11) 0.0107(4) Uani 1 1 d . . . . .
N1S N 0.6658(4) 0.750000 0.39519(19) 0.0338(11) Uani 1 2 d S T P . .
C4S C 0.9132(4) 0.750000 0.4833(2) 0.0186(8) Uani 1 2 d S T P . .
C3S C 0.8503(4) 0.8509(2) 0.46123(17) 0.0232(6) Uani 1 1 d . . . . .
C2S C 0.7245(3) 0.8488(3) 0.41645(18) 0.0304(8) Uani 1 1 d . . . . .
H1 H 1.003689 0.749850 0.513546 0.020(11) Uiso 1 2 d R . P . .
H2 H 0.889779 0.921630 0.477826 0.035(10) Uiso 1 1 d R . . . .
H3 H 0.685539 0.920900 0.401086 0.058(13) Uiso 1 1 d R . . . .
H1SA H 0.585619 0.749850 0.368136 0.06(2) Uiso 1 2 d R . 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
Cs1 O3 3.0139(19) 7_575 ?
Cs1 O3 3.0139(19) . ?
Cs1 O10 3.074(3) 2_565 ?
Cs1 O5 3.1674(18) 3_556 ?
Cs1 O5 3.1674(18) 5_566 ?
Cs1 O9 3.188(2) 3_656 ?
Cs1 O9 3.188(2) 5_666 ?
Cs1 O6 3.401(2) 5_566 ?
Cs1 O6 3.401(2) 3_556 ?
Cs1 O2 3.534(2) 3_656 ?
Cs1 O2 3.534(2) 5_666 ?
Cs1 N4 3.603(3) 5_666 ?
Ni1 O4 2.0190(18) . ?
Ni1 O5 2.0345(17) 6_656 ?
Ni1 O9 2.0551(18) . ?
Ni1 O1 2.0556(18) . ?
Ni1 O7 2.0767(19) . ?
Ni1 O2 2.1145(18) . ?
O7 N3 1.269(2) . ?
O9 N4 1.272(2) . ?
N4 O10 1.220(4) . ?
O4 N2 1.263(3) . ?
N3 O8 1.224(4) . ?
O6 N2 1.225(2) . ?
O3 N1 1.211(3) . ?
O2 N1 1.274(3) . ?
O5 N2 1.273(3) . ?
O1 N1 1.274(3) . ?
N1S C2S 1.334(4) . ?
N1S C2S 1.334(4) 7_575 ?
N1S H1SA 0.8489 . ?
C4S C3S 1.373(4) 7_575 ?
C4S C3S 1.373(3) . ?
C4S H1 0.9554 . ?
C3S C2S 1.358(5) . ?
C3S H2 0.9546 . ?
C2S H3 0.9601 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cs1 O3 74.32(8) 7_575 . ?
O3 Cs1 O10 142.48(4) 7_575 2_565 ?
O3 Cs1 O10 142.48(4) . 2_565 ?
O3 Cs1 O5 88.11(5) 7_575 3_556 ?
O3 Cs1 O5 144.21(5) . 3_556 ?
O10 Cs1 O5 57.54(4) 2_565 3_556 ?
O3 Cs1 O5 144.21(5) 7_575 5_566 ?
O3 Cs1 O5 88.11(5) . 5_566 ?
O10 Cs1 O5 57.54(4) 2_565 5_566 ?
O5 Cs1 O5 88.65(7) 3_556 5_566 ?
O3 Cs1 O9 91.32(5) 7_575 3_656 ?
O3 Cs1 O9 115.46(5) . 3_656 ?
O10 Cs1 O9 78.72(5) 2_565 3_656 ?
O5 Cs1 O9 95.48(5) 3_556 3_656 ?
O5 Cs1 O9 124.47(4) 5_566 3_656 ?
O3 Cs1 O9 115.46(5) 7_575 5_666 ?
O3 Cs1 O9 91.32(5) . 5_666 ?
O10 Cs1 O9 78.72(5) 2_565 5_666 ?
O5 Cs1 O9 124.47(4) 3_556 5_666 ?
O5 Cs1 O9 95.48(5) 5_566 5_666 ?
O9 Cs1 O9 39.36(6) 3_656 5_666 ?
O3 Cs1 O6 106.05(5) 7_575 5_566 ?
O3 Cs1 O6 67.18(5) . 5_566 ?
O10 Cs1 O6 89.35(5) 2_565 5_566 ?
O5 Cs1 O6 89.03(5) 3_556 5_566 ?
O5 Cs1 O6 38.25(4) 5_566 5_566 ?
O9 Cs1 O6 162.21(4) 3_656 5_566 ?
O9 Cs1 O6 125.58(5) 5_666 5_566 ?
O3 Cs1 O6 67.18(5) 7_575 3_556 ?
O3 Cs1 O6 106.05(5) . 3_556 ?
O10 Cs1 O6 89.35(5) 2_565 3_556 ?
O5 Cs1 O6 38.25(4) 3_556 3_556 ?
O5 Cs1 O6 89.03(5) 5_566 3_556 ?
O9 Cs1 O6 125.58(5) 3_656 3_556 ?
O9 Cs1 O6 162.21(4) 5_666 3_556 ?
O6 Cs1 O6 66.72(7) 5_566 3_556 ?
O3 Cs1 O2 62.03(5) 7_575 3_656 ?
O3 Cs1 O2 129.46(5) . 3_656 ?
O10 Cs1 O2 86.22(3) 2_565 3_656 ?
O5 Cs1 O2 60.98(5) 3_556 3_656 ?
O5 Cs1 O2 142.42(4) 5_566 3_656 ?
O9 Cs1 O2 46.45(4) 3_656 3_656 ?
O9 Cs1 O2 85.80(5) 5_666 3_656 ?
O6 Cs1 O2 146.71(4) 5_566 3_656 ?
O6 Cs1 O2 80.24(5) 3_556 3_656 ?
O3 Cs1 O2 129.46(5) 7_575 5_666 ?
O3 Cs1 O2 62.03(5) . 5_666 ?
O10 Cs1 O2 86.22(3) 2_565 5_666 ?
O5 Cs1 O2 142.42(4) 3_556 5_666 ?
O5 Cs1 O2 60.98(5) 5_566 5_666 ?
O9 Cs1 O2 85.80(5) 3_656 5_666 ?
O9 Cs1 O2 46.45(4) 5_666 5_666 ?
O6 Cs1 O2 80.24(5) 5_566 5_666 ?
O6 Cs1 O2 146.71(4) 3_556 5_666 ?
O2 Cs1 O2 132.19(6) 3_656 5_666 ?
O3 Cs1 N4 108.28(5) 7_575 5_666 ?
O3 Cs1 N4 108.28(5) . 5_666 ?
O10 Cs1 N4 72.39(7) 2_565 5_666 ?
O5 Cs1 N4 106.77(4) 3_556 5_666 ?
O5 Cs1 N4 106.77(4) 5_566 5_666 ?
O9 Cs1 N4 20.43(3) 3_656 5_666 ?
O9 Cs1 N4 20.43(3) 5_666 5_666 ?
O6 Cs1 N4 142.43(4) 5_566 5_666 ?
O6 Cs1 N4 142.43(4) 3_556 5_666 ?
O2 Cs1 N4 66.36(3) 3_656 5_666 ?
O2 Cs1 N4 66.36(3) 5_666 5_666 ?
O4 Ni1 O5 84.04(7) . 6_656 ?
O4 Ni1 O9 100.80(7) . . ?
O5 Ni1 O9 88.55(7) 6_656 . ?
O4 Ni1 O1 101.12(7) . . ?
O5 Ni1 O1 174.70(7) 6_656 . ?
O9 Ni1 O1 89.26(7) . . ?
O4 Ni1 O7 81.83(7) . . ?
O5 Ni1 O7 88.08(7) 6_656 . ?
O9 Ni1 O7 175.49(7) . . ?
O1 Ni1 O7 93.84(7) . . ?
O4 Ni1 O2 162.96(7) . . ?
O5 Ni1 O2 112.98(7) 6_656 . ?
O9 Ni1 O2 79.61(7) . . ?
O1 Ni1 O2 61.85(7) . . ?
O7 Ni1 O2 98.97(7) . . ?
N3 O7 Ni1 125.81(16) . . ?
N4 O9 Ni1 126.77(16) . . ?
N4 O9 Cs1 98.50(15) . 5_666 ?
Ni1 O9 Cs1 119.07(7) . 5_666 ?
O10 N4 O9 122.42(14) . 7_565 ?
O10 N4 O9 122.42(14) . . ?
O9 N4 O9 115.2(3) 7_565 . ?
O10 N4 Cs1 155.2(2) . 5_666 ?
O9 N4 Cs1 61.07(14) 7_565 5_666 ?
O9 N4 Cs1 61.07(14) . 5_666 ?
N2 O4 Ni1 121.94(14) . . ?
O8 N3 O7 121.97(14) . . ?
O8 N3 O7 121.97(14) . 7_575 ?
O7 N3 O7 116.1(3) . 7_575 ?
N4 O10 Cs1 130.6(2) . 2_564 ?
N2 O6 Cs1 94.57(13) . 5_566 ?
N1 O3 Cs1 155.77(16) . . ?
N1 O2 Ni1 90.39(13) . . ?
N1 O2 Cs1 119.82(14) . 5_666 ?
Ni1 O2 Cs1 104.72(7) . 5_666 ?
N2 O5 Ni1 119.68(14) . 6_556 ?
N2 O5 Cs1 104.96(13) . 5_566 ?
Ni1 O5 Cs1 132.70(7) 6_556 5_566 ?
N1 O1 Ni1 93.10(13) . . ?
O6 N2 O4 123.5(2) . . ?
O6 N2 O5 120.00(19) . . ?
O4 N2 O5 116.53(19) . . ?
O6 N2 Cs1 66.18(12) . 5_566 ?
O4 N2 Cs1 164.12(14) . 5_566 ?
O5 N2 Cs1 55.66(11) . 5_566 ?
O3 N1 O1 122.3(2) . . ?
O3 N1 O2 123.2(2) . . ?
O1 N1 O2 114.56(19) . . ?
C2S N1S C2S 122.9(4) . 7_575 ?
C2S N1S H1SA 118.6 . . ?
C2S N1S H1SA 118.4 7_575 . ?
C3S C4S C3S 121.2(4) 7_575 . ?
C3S C4S H1 119.3 7_575 . ?
C3S C4S H1 119.5 . . ?
C2S C3S C4S 118.4(3) . . ?
C2S C3S H2 119.4 . . ?
C4S C3S H2 122.2 . . ?
N1S C2S C3S 119.6(3) . . ?
N1S C2S H3 124.4 . . ?
C3S C2S H3 116.0 . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.121

