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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_96_2
_database_code_depnum_ccdc_archive 'CCDC 2161732'
loop_
_audit_author_name
_audit_author_address
'Anna Matiukhina'
;IGIC RAS
Russia
;
_audit_update_record             
;
2025-03-21 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2025-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H52 Ni3 O38 Rb6, 3.5[H2O]'
_chemical_formula_sum            'C30 H59 Ni3 O41.50 Rb6'
_chemical_formula_weight         1772.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5074(11)
_cell_length_b                   12.4178(13)
_cell_length_c                   12.4907(13)
_cell_angle_alpha                78.142(2)
_cell_angle_beta                 66.982(2)
_cell_angle_gamma                78.702(2)
_cell_volume                     1455.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    787
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.507
_shelx_estimated_absorpt_T_min   0.363
_exptl_absorpt_coefficient_mu    6.047
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             877
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26265
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.647
_diffrn_reflns_theta_min         1.690
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7751
_reflns_number_total             8965
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8965
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+0.4581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0517
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4W-H4WA
 0.87 with sigma of 0.002
 O7W-H7WB
 0.87 with sigma of 0.002
 H6WB-O6W
 0.87 with sigma of 0.002
 H5WB-O5W
 0.87 with sigma of 0.002
 O7W-H7WA
 0.87 with sigma of 0.002
 O4W-H4WB
 0.87 with sigma of 0.002
 O6W-H6WA
 0.87 with sigma of 0.002
 O5W-H5WA
 0.87 with sigma of 0.002
3.a Free rotating group:
 H1WA(H1WB), H2WA(H2WB), H3WA(H3WB), H4WA(H4WB), H5WA(H5WB), H6WA(H6WB),
 H7WA(H7WB)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C9(H9A,H9B), C10(H10A,H10B), C14(H14A,H14B),
 C15(H15A,H15B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.66423(2) 0.68924(2) 0.58811(2) 0.01498(4) Uani 1 1 d . . . . .
Rb2 Rb 0.69117(2) 0.36243(2) 0.71878(2) 0.01581(4) Uani 1 1 d . . . . .
Rb3 Rb 0.68558(2) 0.03253(2) 0.82573(2) 0.01617(4) Uani 1 1 d . . . . .
Ni1 Ni 1.0000 0.5000 0.5000 0.00976(6) Uani 1 2 d S . P . .
Ni2 Ni 0.47662(2) 0.80848(2) 0.38652(2) 0.01106(4) Uani 1 1 d . . . . .
O1 O 0.87921(11) 0.53685(10) 0.66180(10) 0.0144(2) Uani 1 1 d . . . . .
O1W O 0.98546(14) 0.66767(9) 0.43276(12) 0.0181(3) Uani 1 1 d . . . . .
H1WA H 1.0059 0.7151 0.4622 0.027 Uiso 1 1 d G U . . .
H1WB H 0.9602 0.6949 0.3825 0.027 Uiso 1 1 d G U . . .
O2 O 1.17117(11) 0.51369(9) 0.53030(10) 0.0124(2) Uani 1 1 d . . . . .
O2W O 0.47722(14) 0.63807(10) 0.43528(12) 0.0211(3) Uani 1 1 d . . . . .
H2WA H 0.4188 0.6063 0.4993 0.032 Uiso 1 1 d G U . . .
H2WB H 0.5486 0.6026 0.4153 0.032 Uiso 1 1 d G U . . .
O3 O 0.81966(13) 0.55761(13) 0.84698(11) 0.0252(3) Uani 1 1 d . . . . .
O3W O 0.47055(13) 0.97833(10) 0.32682(11) 0.0155(2) Uani 1 1 d . . . . .
H3WA H 0.3989 1.0186 0.3551 0.023 Uiso 1 1 d G U . . .
H3WB H 0.5419 1.0116 0.3164 0.023 Uiso 1 1 d G U . . .
O4 O 1.30180(12) 0.52675(10) 0.62794(10) 0.0151(2) Uani 1 1 d . . . . .
O4W O 0.76947(13) 0.87369(11) 0.64284(12) 0.0222(3) Uani 1 1 d D . . . .
H4WA H 0.7427 0.8315 0.7104 0.033 Uiso 1 1 d DG U . . .
H4WB H 0.8594 0.8595 0.6089 0.033 Uiso 1 1 d DG U . . .
O5 O 0.27082(11) 0.81941(10) 0.41864(10) 0.0136(2) Uani 1 1 d . . . . .
O5W O 0.64589(17) 0.75377(13) 0.85783(14) 0.0349(3) Uani 1 1 d D . . . .
H5WA H 0.6317 0.7732 0.9250 0.052 Uiso 1 1 d DG U . . .
H5WB H 0.6910 0.6879 0.8658 0.052 Uiso 1 1 d DG U . . .
O6 O 0.43254(12) 0.83249(11) 0.55195(10) 0.0174(2) Uani 1 1 d . . . . .
O6W O 0.46706(13) 0.54547(12) 0.75346(12) 0.0226(3) Uani 1 1 d D . . . .
H6WA H 0.4291 0.5552 0.8269 0.034 Uiso 1 1 d DG U . . .
H6WB H 0.3979 0.5432 0.7326 0.034 Uiso 1 1 d DG U . . .
O7 O 0.04814(12) 0.81468(10) 0.52878(11) 0.0170(2) Uani 1 1 d . . . . .
O7W O 0.82202(13) 0.19019(12) 0.85684(11) 0.0227(3) Uani 1 1 d D . . . .
H7WA H 0.7868 0.1985 0.9307 0.034 Uiso 1 1 d DG U . . .
H7WB H 0.9081 0.2020 0.8351 0.034 Uiso 1 1 d DG U . . .
O8 O 0.31657(12) 0.91779(11) 0.70807(11) 0.0193(3) Uani 1 1 d . . . . .
O9 O 0.52303(12) 0.78707(9) 0.21750(10) 0.0135(2) Uani 1 1 d . . . . .
O10 O 0.68149(12) 0.78274(10) 0.35591(10) 0.0153(2) Uani 1 1 d . . . . .
O11 O 0.61124(12) 0.87253(11) 0.03532(10) 0.0182(2) Uani 1 1 d . . . . .
O12 O 0.90782(12) 0.76375(10) 0.25259(10) 0.0171(2) Uani 1 1 d . . . . .
C1 C 0.91073(17) 0.54326(13) 0.74790(14) 0.0137(3) Uani 1 1 d . . . . .
C2 C 1.06039(16) 0.53545(13) 0.73689(13) 0.0119(3) Uani 1 1 d . . . . .
C3 C 1.18347(16) 0.52457(12) 0.62395(14) 0.0109(3) Uani 1 1 d . . . . .
C4 C 1.08106(19) 0.59769(15) 0.82219(15) 0.0184(3) Uani 1 1 d . . . . .
H4A H 1.1689 0.6306 0.7952 0.022 Uiso 1 1 calc R U . . .
H4B H 0.9980 0.6412 0.8731 0.022 Uiso 1 1 calc R U . . .
C5 C 1.08952(19) 0.47582(15) 0.84720(15) 0.0191(3) Uani 1 1 d . . . . .
H5A H 1.0118 0.4434 0.9137 0.023 Uiso 1 1 calc R U . . .
H5B H 1.1826 0.4328 0.8358 0.023 Uiso 1 1 calc R U . . .
C6 C 0.16741(16) 0.83400(13) 0.51343(14) 0.0120(3) Uani 1 1 d . . . . .
C7 C 0.18262(16) 0.88076(13) 0.60970(14) 0.0114(3) Uani 1 1 d . . . . .
C8 C 0.32035(16) 0.87718(13) 0.62251(14) 0.0132(3) Uani 1 1 d . . . . .
C9 C 0.07743(18) 0.98404(14) 0.64697(16) 0.0186(3) Uani 1 1 d . . . . .
H9A H 0.1090 1.0427 0.6701 0.022 Uiso 1 1 calc R U . . .
H9B H 0.0114 1.0114 0.6056 0.022 Uiso 1 1 calc R U . . .
C10 C 0.05873(17) 0.87737(15) 0.72650(15) 0.0178(3) Uani 1 1 d . . . . .
H10A H -0.0192 0.8387 0.7347 0.021 Uiso 1 1 calc R U . . .
H10B H 0.0784 0.8699 0.7992 0.021 Uiso 1 1 calc R U . . .
C11 C 0.78338(16) 0.78896(13) 0.25868(14) 0.0118(3) Uani 1 1 d . . . . .
C12 C 0.75878(16) 0.83199(13) 0.14543(13) 0.0115(3) Uani 1 1 d . . . . .
C13 C 0.62176(16) 0.83075(13) 0.13259(14) 0.0124(3) Uani 1 1 d . . . . .
C14 C 0.83978(18) 0.92924(14) 0.07262(15) 0.0180(3) Uani 1 1 d . . . . .
H14A H 0.7944 0.9883 0.0279 0.022 Uiso 1 1 calc R U . . .
H14B H 0.8986 0.9554 0.1050 0.022 Uiso 1 1 calc R U . . .
C15 C 0.88558(17) 0.81977(15) 0.03189(15) 0.0178(3) Uani 1 1 d . . . . .
H15A H 0.9731 0.7778 0.0388 0.021 Uiso 1 1 calc R U . . .
H15B H 0.8688 0.8107 -0.0383 0.021 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 O1 2.9607(12) . ?
Rb1 O1W 3.1571(14) . ?
Rb1 O2 3.0582(12) 2_766 ?
Rb1 O4W 3.0271(14) . ?
Rb1 O6 2.8509(12) . ?
Rb1 O6W 2.8865(13) . ?
Rb1 O10 2.8426(12) . ?
Rb2 O1 3.0075(12) . ?
Rb2 O1W 3.1672(14) 2_766 ?
Rb2 O2 3.0862(11) 2_766 ?
Rb2 O2W 3.0832(15) 2_666 ?
Rb2 O5 2.9846(12) 2_666 ?
Rb2 O6W 2.8999(14) . ?
Rb2 O7W 2.9367(14) . ?
Rb2 O9 2.9622(11) 2_666 ?
Rb3 O3W 2.9961(12) 2_666 ?
Rb3 O4W 3.0792(14) 1_545 ?
Rb3 O5 3.1364(12) 2_666 ?
Rb3 O7W 2.8084(13) . ?
Rb3 O9 2.9358(12) 2_666 ?
Rb3 O11 2.8779(12) 1_546 ?
Rb3 O11 3.0489(13) 2_666 ?
Ni1 O1 2.0127(11) . ?
Ni1 O1 2.0127(11) 2_766 ?
Ni1 O1W 2.0787(11) 2_766 ?
Ni1 O1W 2.0787(11) . ?
Ni1 O2 2.0213(11) 2_766 ?
Ni1 O2 2.0213(11) . ?
Ni2 O2W 2.0777(13) . ?
Ni2 O3W 2.0848(12) . ?
Ni2 O5 2.0210(11) . ?
Ni2 O6 2.0059(12) . ?
Ni2 O9 2.0348(12) . ?
Ni2 O10 2.0048(11) . ?
O1 Ni1 2.0127(11) 2_766 ?
O1 C1 1.2637(19) . ?
O1W Rb2 3.1672(14) 2_766 ?
O1W Ni1 2.0787(11) 2_766 ?
O1W H1WA 0.85(2) . ?
O1W H1WB 0.7666 . ?
O2 Rb1 3.0582(12) 2_766 ?
O2 Rb2 3.0861(11) 2_766 ?
O2 Ni1 2.0213(11) 2_766 ?
O2 C3 1.2623(19) . ?
O2W Rb2 3.0832(15) 2_666 ?
O2W H2WA 0.87(2) . ?
O2W H2WB 0.7671 . ?
O3 C1 1.256(2) . ?
O3W Rb3 2.9961(12) 2_666 ?
O3W H3WA 0.81(2) . ?
O3W H3WB 0.8789 . ?
O4 C3 1.2693(18) . ?
O4W Rb3 3.0792(14) 1_565 ?
O4W H4WA 0.870(2) . ?
O4W H4WB 0.8694 . ?
O5 Rb2 2.9846(12) 2_666 ?
O5 Rb3 3.1364(12) 2_666 ?
O5 C6 1.2729(19) . ?
O5W Rb3 3.4902(17) 1_565 ?
O5W H5WA 0.869(2) . ?
O5W H5WB 0.8695 . ?
O6 C8 1.268(2) . ?
O6W H6WA 0.870(2) . ?
O6W H6WB 0.8690 . ?
O7 C6 1.2553(19) . ?
O7W H7WA 0.870(2) . ?
O7W H7WB 0.8695 . ?
O8 C8 1.256(2) . ?
O9 Rb2 2.9621(11) 2_666 ?
O9 Rb3 2.9358(12) 2_666 ?
O9 C13 1.2723(19) . ?
O10 C11 1.2665(19) . ?
O11 Rb3 3.0489(13) 2_666 ?
O11 Rb3 2.8779(12) 1_564 ?
O11 C13 1.2574(19) . ?
O12 C11 1.2590(19) . ?
C1 C2 1.509(2) . ?
C2 C3 1.505(2) . ?
C2 C4 1.538(2) . ?
C2 C5 1.537(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.473(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.511(2) . ?
C7 C8 1.508(2) . ?
C7 C9 1.540(2) . ?
C7 C10 1.528(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.479(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.508(2) . ?
C12 C13 1.513(2) . ?
C12 C14 1.535(2) . ?
C12 C15 1.530(2) . ?
C13 Rb3 3.2375(16) 2_666 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.475(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rb1 O1W 56.35(3) . . ?
O1 Rb1 H1WB 69.6 . . ?
O1 Rb1 O2 56.69(3) . 2_766 ?
O1 Rb1 H2WB 117.1 . . ?
O1 Rb1 O4W 86.38(3) . . ?
O1 Rb1 H4WA 78.3(3) . . ?
O1W Rb1 H1WB 13.9 . . ?
O1W Rb1 H2WB 99.2 . . ?
O1W Rb1 H4WA 83.4(3) . . ?
H1WB Rb1 H2WB 89.2 . . ?
H1WB Rb1 H4WA 90.2 . . ?
O2 Rb1 O1W 55.65(3) 2_766 . ?
O2 Rb1 H1WB 57.1 2_766 . ?
O2 Rb1 H2WB 62.0 2_766 . ?
O2 Rb1 H4WA 130.3(3) 2_766 . ?
H2WB Rb1 H4WA 163.2 . . ?
O4W Rb1 O1W 75.70(3) . . ?
O4W Rb1 H1WB 79.3 . . ?
O4W Rb1 O2 129.33(3) . 2_766 ?
O4W Rb1 H2WB 148.5 . . ?
O4W Rb1 H4WA 16.65(5) . . ?
O6 Rb1 O1 171.79(3) . . ?
O6 Rb1 O1W 131.35(3) . . ?
O6 Rb1 H1WB 118.3 . . ?
O6 Rb1 O2 128.47(3) . 2_766 ?
O6 Rb1 H2WB 66.8 . . ?
O6 Rb1 O4W 92.94(4) . . ?
O6 Rb1 H4WA 99.0(3) . . ?
O6 Rb1 O6W 87.32(4) . . ?
O6W Rb1 O1 86.54(4) . . ?
O6W Rb1 O1W 137.31(3) . . ?
O6W Rb1 H1WB 144.3 . . ?
O6W Rb1 O2 87.75(4) . 2_766 ?
O6W Rb1 H2WB 78.2 . . ?
O6W Rb1 O4W 126.72(4) . . ?
O6W Rb1 H4WA 111.18(12) . . ?
O10 Rb1 O1 127.81(3) . . ?
O10 Rb1 O1W 74.36(3) . . ?
O10 Rb1 H1WB 60.4 . . ?
O10 Rb1 O2 82.97(3) . 2_766 ?
O10 Rb1 H2WB 51.4 . . ?
O10 Rb1 O4W 98.00(4) . . ?
O10 Rb1 H4WA 114.49(9) . . ?
O10 Rb1 O6 60.39(3) . . ?
O10 Rb1 O6W 126.85(4) . . ?
O1 Rb2 O1W 55.81(3) . 2_766 ?
O1 Rb2 O2 55.94(3) . 2_766 ?
O1 Rb2 O2W 120.76(3) . 2_666 ?
O2 Rb2 O1W 55.17(3) 2_766 2_766 ?
O2W Rb2 O1W 109.99(4) 2_666 2_766 ?
O2W Rb2 O2 69.43(3) 2_666 2_766 ?
O5 Rb2 O1 127.43(3) 2_666 . ?
O5 Rb2 O1W 75.59(3) 2_666 2_766 ?
O5 Rb2 O2 81.45(3) 2_666 2_766 ?
O5 Rb2 O2W 55.78(3) 2_666 2_666 ?
O6W Rb2 O1 85.44(4) . . ?
O6W Rb2 O1W 135.80(3) . 2_766 ?
O6W Rb2 O2 86.98(3) . 2_766 ?
O6W Rb2 O2W 69.67(4) . 2_666 ?
O6W Rb2 O5 124.90(3) . 2_666 ?
O6W Rb2 O7W 139.68(4) . . ?
O6W Rb2 O9 87.52(4) . 2_666 ?
O7W Rb2 O1 98.85(3) . . ?
O7W Rb2 O1W 73.41(3) . 2_766 ?
O7W Rb2 O2 128.51(3) . 2_766 ?
O7W Rb2 O2W 134.82(4) . 2_666 ?
O7W Rb2 O5 83.82(4) . 2_666 ?
O7W Rb2 O9 86.08(3) . 2_666 ?
O9 Rb2 O1 172.92(3) 2_666 . ?
O9 Rb2 O1W 130.94(3) 2_666 2_766 ?
O9 Rb2 O2 124.40(3) 2_666 2_766 ?
O9 Rb2 O2W 56.92(3) 2_666 2_666 ?
O9 Rb2 O5 57.90(3) 2_666 2_666 ?
O3W Rb3 O4W 53.96(3) 2_666 1_545 ?
O3W Rb3 O5 56.44(3) 2_666 2_666 ?
O3W Rb3 O5W 73.85(3) 2_666 1_545 ?
O3W Rb3 H7WA 143.6(4) 2_666 . ?
O3W Rb3 O11 77.01(3) 2_666 2_666 ?
O4W Rb3 O5 73.13(3) 1_545 2_666 ?
O4W Rb3 O5W 48.79(4) 1_545 1_545 ?
O4W Rb3 H7WA 146.4(2) 1_545 . ?
O5 Rb3 O5W 119.25(3) 2_666 1_545 ?
O5 Rb3 H7WA 95.7(3) 2_666 . ?
O5W Rb3 H7WA 141.9(4) 1_545 . ?
O7W Rb3 O3W 136.64(4) . 2_666 ?
O7W Rb3 O4W 133.24(4) . 1_545 ?
O7W Rb3 O5 83.22(3) . 2_666 ?
O7W Rb3 O5W 147.91(4) . 1_545 ?
O7W Rb3 H7WA 15.03(19) . . ?
O7W Rb3 O9 88.97(4) . 2_666 ?
O7W Rb3 O11 97.12(4) . 2_666 ?
O7W Rb3 O11 108.82(4) . 1_546 ?
O9 Rb3 O3W 57.10(3) 2_666 2_666 ?
O9 Rb3 O4W 109.01(3) 2_666 1_545 ?
O9 Rb3 O5 56.48(3) 2_666 2_666 ?
O9 Rb3 O5W 122.07(3) 2_666 1_545 ?
O9 Rb3 H7WA 88.9(4) 2_666 . ?
O9 Rb3 O11 43.40(3) 2_666 2_666 ?
O11 Rb3 O3W 111.58(3) 1_546 2_666 ?
O11 Rb3 O4W 98.56(4) 1_546 1_545 ?
O11 Rb3 O4W 125.89(3) 2_666 1_545 ?
O11 Rb3 O5 167.87(3) 1_546 2_666 ?
O11 Rb3 O5 99.80(3) 2_666 2_666 ?
O11 Rb3 O5W 100.70(4) 2_666 1_545 ?
O11 Rb3 O5W 50.64(4) 1_546 1_545 ?
O11 Rb3 H7WA 86.8(3) 2_666 . ?
O11 Rb3 H7WA 96.0(3) 1_546 . ?
O11 Rb3 O9 120.56(3) 1_546 2_666 ?
O11 Rb3 O11 77.67(4) 1_546 2_666 ?
Rb1 Ni1 Rb2 65.278(8) 2_766 2_766 ?
Ni1 Ni1 Rb1 0(4) 2_766 2_766 ?
Ni1 Ni1 Rb2 0(3) 2_766 2_766 ?
Ni1 Ni1 O1 0(10) 2_766 . ?
Ni1 Ni1 O1 0(10) 2_766 2_766 ?
Ni1 Ni1 O1W 0(10) 2_766 . ?
Ni1 Ni1 O1W 0(10) 2_766 2_766 ?
Ni1 Ni1 O2 0(10) 2_766 . ?
Ni1 Ni1 O2 0(10) 2_766 2_766 ?
O1 Ni1 Rb1 52.07(3) 2_766 2_766 ?
O1 Ni1 Rb1 127.93(3) . 2_766 ?
O1 Ni1 Rb2 52.52(3) 2_766 2_766 ?
O1 Ni1 Rb2 127.48(3) . 2_766 ?
O1 Ni1 O1 180.00(7) 2_766 . ?
O1 Ni1 O1W 89.99(5) . 2_766 ?
O1 Ni1 O1W 90.00(5) 2_766 2_766 ?
O1 Ni1 O1W 89.99(5) 2_766 . ?
O1 Ni1 O1W 90.01(5) . . ?
O1 Ni1 O2 89.74(4) 2_766 2_766 ?
O1 Ni1 O2 90.26(4) 2_766 . ?
O1 Ni1 O2 90.26(4) . 2_766 ?
O1 Ni1 O2 89.74(4) . . ?
O1W Ni1 Rb1 122.36(4) . 2_766 ?
O1W Ni1 Rb1 57.64(4) 2_766 2_766 ?
O1W Ni1 Rb2 122.92(4) 2_766 2_766 ?
O1W Ni1 Rb2 57.08(4) . 2_766 ?
O1W Ni1 O1W 180.0 . 2_766 ?
O2 Ni1 Rb1 54.87(3) . 2_766 ?
O2 Ni1 Rb1 125.13(3) 2_766 2_766 ?
O2 Ni1 Rb2 54.78(3) . 2_766 ?
O2 Ni1 Rb2 125.22(3) 2_766 2_766 ?
O2 Ni1 O1W 90.12(5) 2_766 . ?
O2 Ni1 O1W 89.88(5) . . ?
O2 Ni1 O1W 89.88(5) 2_766 2_766 ?
O2 Ni1 O1W 90.12(5) . 2_766 ?
O2 Ni1 O2 180.0 . 2_766 ?
O2W Ni2 Rb2 56.19(4) . 2_666 ?
O2W Ni2 Rb3 122.02(4) . 2_666 ?
O2W Ni2 O3W 175.34(5) . . ?
O3W Ni2 Rb2 119.27(3) . 2_666 ?
O3W Ni2 Rb3 53.41(3) . 2_666 ?
O5 Ni2 Rb2 53.38(3) . 2_666 ?
O5 Ni2 Rb3 57.29(3) . 2_666 ?
O5 Ni2 O2W 87.70(5) . . ?
O5 Ni2 O3W 89.96(5) . . ?
O5 Ni2 O9 90.43(5) . . ?
O6 Ni2 Rb2 128.29(4) . 2_666 ?
O6 Ni2 Rb3 127.97(4) . 2_666 ?
O6 Ni2 O2W 92.05(5) . . ?
O6 Ni2 O3W 91.98(5) . . ?
O6 Ni2 O5 90.07(5) . . ?
O6 Ni2 O9 178.84(5) . . ?
O9 Ni2 Rb2 52.77(3) . 2_666 ?
O9 Ni2 Rb3 51.63(3) . 2_666 ?
O9 Ni2 O2W 89.01(5) . . ?
O9 Ni2 O3W 86.98(5) . . ?
O10 Ni2 Rb2 122.43(4) . 2_666 ?
O10 Ni2 Rb3 125.17(3) . 2_666 ?
O10 Ni2 O2W 87.22(5) . . ?
O10 Ni2 O3W 95.05(5) . . ?
O10 Ni2 O5 174.81(5) . . ?
O10 Ni2 O6 91.12(5) . . ?
O10 Ni2 O9 88.47(5) . . ?
Rb1 O1 Rb2 85.47(3) . . ?
Ni1 O1 Rb1 95.50(4) 2_766 . ?
Ni1 O1 Rb1 95.50(4) . . ?
Ni1 O1 Rb2 95.40(4) 2_766 . ?
Ni1 O1 Rb2 95.40(4) . . ?
Ni1 O1 Ni1 0.0 2_766 . ?
C1 O1 Rb1 125.37(10) . . ?
C1 O1 Rb2 112.24(10) . . ?
C1 O1 Ni1 130.79(10) . 2_766 ?
C1 O1 Ni1 130.79(10) . . ?
Rb1 O1W Rb2 178.04(4) . 2_766 ?
Rb1 O1W H1WA 96.4(15) . . ?
Rb1 O1W H1WB 83.9 . . ?
Rb2 O1W H1WA 84.4(15) 2_766 . ?
Rb2 O1W H1WB 97.5 2_766 . ?
Ni1 O1W Rb1 88.56(4) 2_766 . ?
Ni1 O1W Rb1 88.56(4) . . ?
Ni1 O1W Rb2 89.49(4) . 2_766 ?
Ni1 O1W Rb2 89.49(4) 2_766 2_766 ?
Ni1 O1W Ni1 0.0 2_766 . ?
Ni1 O1W H1WA 121.1(14) 2_766 . ?
Ni1 O1W H1WA 121.1(14) . . ?
Ni1 O1W H1WB 126.6 . . ?
Ni1 O1W H1WB 126.6 2_766 . ?
H1WA O1W H1WB 112.2 . . ?
Rb1 O2 Rb2 82.47(3) 2_766 2_766 ?
Ni1 O2 Rb1 92.41(4) . 2_766 ?
Ni1 O2 Rb1 92.41(4) 2_766 2_766 ?
Ni1 O2 Rb2 92.87(4) 2_766 2_766 ?
Ni1 O2 Rb2 92.87(4) . 2_766 ?
Ni1 O2 Ni1 0.0 2_766 . ?
C3 O2 Rb1 117.72(9) . 2_766 ?
C3 O2 Rb2 127.65(9) . 2_766 ?
C3 O2 Ni1 130.10(10) . . ?
C3 O2 Ni1 130.10(10) . 2_766 ?
Rb2 O2W H2WA 95.3(15) 2_666 . ?
Rb2 O2W H2WB 112.7 2_666 . ?
Ni2 O2W Rb2 89.76(4) . 2_666 ?
Ni2 O2W H2WA 124.9(15) . . ?
Ni2 O2W H2WB 116.3 . . ?
H2WA O2W H2WB 111.9 . . ?
Rb3 O3W H3WA 78.5(15) 2_666 . ?
Rb3 O3W H3WB 133.8 2_666 . ?
Ni2 O3W Rb3 92.62(4) . 2_666 ?
Ni2 O3W H3WA 118.6(15) . . ?
Ni2 O3W H3WB 119.1 . . ?
H3WA O3W H3WB 109.0 . . ?
Rb1 O4W Rb3 140.97(5) . 1_565 ?
Rb1 O4W H4WA 77.7(16) . . ?
Rb1 O4W H4WB 102.8 . . ?
Rb3 O4W H4WA 75.3(15) 1_565 . ?
Rb3 O4W H4WB 112.4 1_565 . ?
H4WA O4W H4WB 108.9 . . ?
Rb2 O5 Rb3 82.66(3) 2_666 2_666 ?
Ni2 O5 Rb2 93.70(4) . 2_666 ?
Ni2 O5 Rb3 89.88(4) . 2_666 ?
C6 O5 Rb2 123.19(10) . 2_666 ?
C6 O5 Rb3 125.37(10) . 2_666 ?
C6 O5 Ni2 129.03(10) . . ?
Rb3 O5W H5WA 68.9(16) 1_565 . ?
Rb3 O5W H5WB 140.5 1_565 . ?
H5WA O5W H5WB 99.5 . . ?
Ni2 O6 Rb1 97.40(4) . . ?
C8 O6 Rb1 132.12(10) . . ?
C8 O6 Ni2 128.73(10) . . ?
Rb1 O6W Rb2 88.84(4) . . ?
Rb1 O6W H6WA 119.8(14) . . ?
Rb1 O6W H6WB 113.2 . . ?
Rb2 O6W H6WA 111.0(14) . . ?
Rb2 O6W H6WB 118.9 . . ?
H6WA O6W H6WB 105.3 . . ?
Rb2 O7W H7WA 111.2(15) . . ?
Rb2 O7W H7WB 107.3 . . ?
Rb3 O7W Rb2 89.45(4) . . ?
Rb3 O7W H7WA 108.1(13) . . ?
Rb3 O7W H7WB 135.9 . . ?
H7WA O7W H7WB 103.3 . . ?
Rb3 O9 Rb2 86.57(3) 2_666 2_666 ?
Ni2 O9 Rb2 94.07(4) . 2_666 ?
Ni2 O9 Rb3 95.45(4) . 2_666 ?
C13 O9 Rb2 144.10(10) . 2_666 ?
C13 O9 Rb3 91.87(9) . 2_666 ?
C13 O9 Ni2 121.75(10) . . ?
Ni2 O10 Rb1 97.69(4) . . ?
C11 O10 Rb1 132.16(10) . . ?
C11 O10 Ni2 129.09(10) . . ?
Rb3 O11 Rb3 102.33(4) 1_564 2_666 ?
C13 O11 Rb3 149.83(11) . 1_564 ?
C13 O11 Rb3 87.04(9) . 2_666 ?
O1 C1 C2 121.74(14) . . ?
O3 C1 O1 122.07(15) . . ?
O3 C1 C2 116.19(14) . . ?
C1 C2 C4 114.28(13) . . ?
C1 C2 C5 114.29(13) . . ?
C3 C2 C1 124.00(13) . . ?
C3 C2 C4 114.81(13) . . ?
C3 C2 C5 113.96(13) . . ?
C5 C2 C4 57.26(11) . . ?
O2 C3 O4 121.43(14) . . ?
O2 C3 C2 122.54(13) . . ?
O4 C3 C2 116.03(14) . . ?
C2 C4 H4A 117.6 . . ?
C2 C4 H4B 117.6 . . ?
H4A C4 H4B 114.7 . . ?
C5 C4 C2 61.34(11) . . ?
C5 C4 H4A 117.6 . . ?
C5 C4 H4B 117.6 . . ?
C2 C5 H5A 117.6 . . ?
C2 C5 H5B 117.6 . . ?
C4 C5 C2 61.40(11) . . ?
C4 C5 H5A 117.6 . . ?
C4 C5 H5B 117.6 . . ?
H5A C5 H5B 114.7 . . ?
O5 C6 C7 120.86(14) . . ?
O7 C6 O5 121.67(15) . . ?
O7 C6 C7 117.40(14) . . ?
C6 C7 C9 113.41(13) . . ?
C6 C7 C10 116.08(13) . . ?
C8 C7 C6 123.57(13) . . ?
C8 C7 C9 114.87(13) . . ?
C8 C7 C10 113.52(13) . . ?
C10 C7 C9 57.65(11) . . ?
O6 C8 C7 121.08(14) . . ?
O8 C8 O6 122.46(15) . . ?
O8 C8 C7 116.43(14) . . ?
C7 C9 H9A 117.7 . . ?
C7 C9 H9B 117.7 . . ?
H9A C9 H9B 114.8 . . ?
C10 C9 C7 60.79(11) . . ?
C10 C9 H9A 117.7 . . ?
C10 C9 H9B 117.7 . . ?
C7 C10 H10A 117.6 . . ?
C7 C10 H10B 117.6 . . ?
C9 C10 C7 61.56(11) . . ?
C9 C10 H10A 117.6 . . ?
C9 C10 H10B 117.6 . . ?
H10A C10 H10B 114.7 . . ?
O10 C11 C12 120.36(14) . . ?
O12 C11 O10 122.06(15) . . ?
O12 C11 C12 117.54(14) . . ?
C11 C12 C13 122.93(13) . . ?
C11 C12 C14 113.14(13) . . ?
C11 C12 C15 116.31(13) . . ?
C13 C12 C14 116.04(13) . . ?
C13 C12 C15 113.56(13) . . ?
C15 C12 C14 57.52(11) . . ?
O9 C13 Rb3 65.00(8) . 2_666 ?
O9 C13 C12 120.27(14) . . ?
O11 C13 Rb3 70.13(9) . 2_666 ?
O11 C13 O9 122.24(14) . . ?
O11 C13 C12 117.47(14) . . ?
C12 C13 Rb3 143.20(10) . 2_666 ?
C12 C14 H14A 117.7 . . ?
C12 C14 H14B 117.7 . . ?
H14A C14 H14B 114.8 . . ?
C15 C14 C12 61.07(11) . . ?
C15 C14 H14A 117.7 . . ?
C15 C14 H14B 117.7 . . ?
C12 C15 H15A 117.6 . . ?
C12 C15 H15B 117.6 . . ?
C14 C15 C12 61.41(11) . . ?
C14 C15 H15A 117.6 . . ?
C14 C15 H15B 117.6 . . ?
H15A C15 H15B 114.7 . . ?

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
O1W H1WA O7 0.85(2) 1.83(2) 2.6822(17) 179(2) 1_655
O1W H1WB O12 0.77 1.90 2.6653(17) 176.8 .
O2W H2WA O4 0.87(2) 1.83(2) 2.6948(17) 174(2) 1_455
O2W H2WB O4 0.77 2.01 2.7518(17) 162.2 2_766
O3W H3WA O4W 0.81(2) 1.99(2) 2.7575(17) 157(2) 2_676
O3W H3WB O8 0.88 1.77 2.6448(17) 178.0 2_676
O4W H4WB O7 0.87 1.87 2.7325(17) 172.8 1_655
O6W H6WB O4 0.87 2.00 2.8222(17) 157.7 1_455
O7W H7WB O12 0.87 1.90 2.7449(17) 164.6 2_766

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
Rb1 O1 C1 O3 46.5(2) . . . . ?
Rb1 O1 C1 C2 -132.72(12) . . . . ?
Rb1 O2 C3 O4 56.33(17) 2_766 . . . ?
Rb1 O2 C3 C2 -123.55(13) 2_766 . . . ?
Rb1 O6 C8 O8 40.7(2) . . . . ?
Rb1 O6 C8 C7 -137.24(12) . . . . ?
Rb1 O10 C11 O12 -10.0(2) . . . . ?
Rb1 O10 C11 C12 172.55(10) . . . . ?
Rb2 O1 C1 O3 -54.17(19) . . . . ?
Rb2 O1 C1 C2 126.59(13) . . . . ?
Rb2 O2 C3 O4 -46.3(2) 2_766 . . . ?
Rb2 O2 C3 C2 133.84(12) 2_766 . . . ?
Rb2 O5 C6 O7 -34.8(2) 2_666 . . . ?
Rb2 O5 C6 C7 148.20(11) 2_666 . . . ?
Rb2 O9 C13 Rb3 86.74(15) 2_666 . . 2_666 ?
Rb2 O9 C13 O11 44.3(3) 2_666 . . . ?
Rb2 O9 C13 C12 -134.59(14) 2_666 . . . ?
Rb3 O5 C6 O7 71.30(18) 2_666 . . . ?
Rb3 O5 C6 C7 -105.71(14) 2_666 . . . ?
Rb3 O9 C13 O11 -42.48(16) 2_666 . . . ?
Rb3 O9 C13 C12 138.66(13) 2_666 . . . ?
Rb3 O11 C13 Rb3 109.7(2) 1_564 . . 2_666 ?
Rb3 O11 C13 O9 150.28(15) 1_564 . . . ?
Rb3 O11 C13 O9 40.60(15) 2_666 . . . ?
Rb3 O11 C13 C12 -30.8(3) 1_564 . . . ?
Rb3 O11 C13 C12 -140.51(13) 2_666 . . . ?
Ni1 O1 C1 O3 -173.31(12) . . . . ?
Ni1 O1 C1 O3 -173.31(12) 2_766 . . . ?
Ni1 O1 C1 C2 7.4(2) 2_766 . . . ?
Ni1 O1 C1 C2 7.4(2) . . . . ?
Ni1 O2 C3 O4 176.63(10) 2_766 . . . ?
Ni1 O2 C3 O4 176.63(10) . . . . ?
Ni1 O2 C3 C2 -3.2(2) . . . . ?
Ni1 O2 C3 C2 -3.2(2) 2_766 . . . ?
Ni2 O5 C6 O7 -163.80(11) . . . . ?
Ni2 O5 C6 C7 19.2(2) . . . . ?
Ni2 O6 C8 O8 -157.87(12) . . . . ?
Ni2 O6 C8 C7 24.2(2) . . . . ?
Ni2 O9 C13 Rb3 -97.59(9) . . . 2_666 ?
Ni2 O9 C13 O11 -140.07(13) . . . . ?
Ni2 O9 C13 C12 41.08(19) . . . . ?
Ni2 O10 C11 O12 -175.54(11) . . . . ?
Ni2 O10 C11 C12 7.0(2) . . . . ?
O1 C1 C2 C3 2.7(2) . . . . ?
O1 C1 C2 C4 152.00(15) . . . . ?
O1 C1 C2 C5 -144.58(16) . . . . ?
O3 C1 C2 C3 -176.55(15) . . . . ?
O3 C1 C2 C4 -27.3(2) . . . . ?
O3 C1 C2 C5 36.1(2) . . . . ?
O5 C6 C7 C8 -21.5(2) . . . . ?
O5 C6 C7 C9 125.33(16) . . . . ?
O5 C6 C7 C10 -170.60(14) . . . . ?
O7 C6 C7 C8 161.36(15) . . . . ?
O7 C6 C7 C9 -51.80(19) . . . . ?
O7 C6 C7 C10 12.3(2) . . . . ?
O10 C11 C12 C13 -22.6(2) . . . . ?
O10 C11 C12 C14 125.16(16) . . . . ?
O10 C11 C12 C15 -170.96(15) . . . . ?
O12 C11 C12 C13 159.86(15) . . . . ?
O12 C11 C12 C14 -52.39(19) . . . . ?
O12 C11 C12 C15 11.5(2) . . . . ?
C1 C2 C3 O2 -4.8(2) . . . . ?
C1 C2 C3 O4 175.28(14) . . . . ?
C1 C2 C4 C5 104.26(15) . . . . ?
C1 C2 C5 C4 -104.25(15) . . . . ?
C3 C2 C4 C5 -103.57(16) . . . . ?
C3 C2 C5 C4 105.08(15) . . . . ?
C4 C2 C3 O2 -153.96(15) . . . . ?
C4 C2 C3 O4 26.2(2) . . . . ?
C5 C2 C3 O2 142.57(15) . . . . ?
C5 C2 C3 O4 -37.31(19) . . . . ?
C6 C7 C8 O6 -0.8(2) . . . . ?
C6 C7 C8 O8 -178.87(15) . . . . ?
C6 C7 C9 C10 107.03(15) . . . . ?
C6 C7 C10 C9 -102.33(15) . . . . ?
C8 C7 C9 C10 -103.12(15) . . . . ?
C8 C7 C10 C9 105.50(15) . . . . ?
C9 C7 C8 O6 -147.22(16) . . . . ?
C9 C7 C8 O8 34.7(2) . . . . ?
C10 C7 C8 O6 148.98(15) . . . . ?
C10 C7 C8 O8 -29.1(2) . . . . ?
C11 C12 C13 Rb3 84.2(2) . . . 2_666 ?
C11 C12 C13 O9 -3.7(2) . . . . ?
C11 C12 C13 O11 177.42(14) . . . . ?
C11 C12 C14 C15 107.41(15) . . . . ?
C11 C12 C15 C14 -101.83(15) . . . . ?
C13 C12 C14 C15 -102.50(16) . . . . ?
C13 C12 C15 C14 106.87(15) . . . . ?
C14 C12 C13 Rb3 -62.7(2) . . . 2_666 ?
C14 C12 C13 O9 -150.56(15) . . . . ?
C14 C12 C13 O11 30.5(2) . . . . ?
C15 C12 C13 Rb3 -126.63(16) . . . 2_666 ?
C15 C12 C13 O9 145.47(15) . . . . ?
C15 C12 C13 O11 -33.4(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 35 electrons were 
found in a volume of 94Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3.5[H2O] per formula unit 
which account for 35 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 93.9 35.1 '3.5 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT420_96_2                
;
PROBLEM: D-H Bond Without Acceptor O6W --H6WA
RESPONSE: Water molecules have been squeezed from the difference map,
so the hydrogen bond is not detected.
;
####################################################################### 
# 
# 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_97
_database_code_depnum_ccdc_archive 'CCDC 2161733'
loop_
_audit_author_name
_audit_author_address
'Anna Matiukhina'
;IGIC RAS
Russia
;
_audit_update_record             
;
2025-03-21 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2025-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H24 Cs2 Ni O16'
_chemical_formula_sum            'C10 H24 Cs2 Ni O16'
_chemical_formula_weight         724.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.2628(2)
_cell_length_b                   10.5543(4)
_cell_length_c                   10.7212(4)
_cell_angle_alpha                114.6160(10)
_cell_angle_beta                 92.6790(10)
_cell_angle_gamma                101.051(2)
_cell_volume                     525.98(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4363
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      35.35
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.407
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1138 before and 0.0424 after correction.
The Ratio of minimum to maximum transmission is 0.6453.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7897
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.915
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3636
_reflns_number_total             4207
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0559(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         4207
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      37.192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+0.3386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1WB-O1W
 0.88 with sigma of 0.002
 O1W-H1WA
 0.88 with sigma of 0.002
 O3W-H3WB
 0.88 with sigma of 0.002
 O3W-H3WA
 0.88 with sigma of 0.002
 O2W-H2WB_$9
 0.88 with sigma of 0.002
 O2W-H2WA
 0.88 with sigma of 0.002
 O4W-H4WA
 0.88 with sigma of 0.002
 O4W-H4WB
 0.88 with sigma of 0.002
 H2WB-O2W
 0.88 with sigma of 0.002
3.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.72541(3) 0.79751(2) 0.88563(2) 0.03372(7) Uani 1 1 d . . . . .
Ni1 Ni 0.5000 0.5000 1.0000 0.01759(8) Uani 1 2 d S . P . .
O1 O 0.7084(3) 0.48503(18) 0.84326(15) 0.0235(3) Uani 1 1 d . . . . .
O1W O 0.2432(3) 0.60114(18) 0.93601(17) 0.0256(3) Uani 1 1 d D . . . .
H1WA H 0.2193 0.6840 0.9939 0.038 Uiso 1 1 d DR U . . .
H1WB H 0.0861 0.5459 0.9070 0.038 Uiso 1 1 d DR U . . .
O2 O 0.2755(3) 0.30772(17) 0.87995(15) 0.0259(3) Uani 1 1 d . . . . .
O2W O 0.7441(4) 1.1150(2) 0.8825(2) 0.0386(4) Uani 1 1 d D . . . .
H2WA H 0.6034 1.0526 0.8305 0.058 Uiso 1 1 d DR U . . .
H2WB H 0.8347 1.1255 0.8199 0.058 Uiso 1 1 d DR U . . .
O3 O 0.7557(4) 0.4443(2) 0.62867(18) 0.0382(5) Uani 1 1 d . . . . .
O3W O 0.2164(4) 0.6522(2) 0.65376(18) 0.0359(4) Uani 1 1 d D . . . .
H3WA H 0.2303 0.6193 0.5631 0.054 Uiso 1 1 d DR U . . .
H3WB H 0.0722 0.5905 0.6585 0.054 Uiso 1 1 d DR U . . .
O4 O 0.0690(4) 0.1225(2) 0.68995(19) 0.0413(5) Uani 1 1 d . . . . .
O4W O 1.2328(4) 0.9409(2) 0.7902(2) 0.0412(5) Uani 1 1 d D . . . .
H4WA H 1.2987 0.8666 0.7359 0.062 Uiso 1 1 d DR U . . .
H4WB H 1.1955 1.0030 0.7457 0.062 Uiso 1 1 d DR U . . .
C1 C 0.6349(4) 0.4131(2) 0.7133(2) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.4000(4) 0.2889(2) 0.6588(2) 0.0199(4) Uani 1 1 d . . . . .
C3 C 0.2405(4) 0.2381(2) 0.7494(2) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.2418(5) 0.2677(3) 0.5250(3) 0.0355(6) Uani 1 1 d . . . . .
H4A H 0.0541 0.2306 0.5118 0.043 Uiso 1 1 calc R U . . .
H4B H 0.2970 0.3370 0.4885 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4103(5) 0.1693(3) 0.5171(2) 0.0337(5) Uani 1 1 d . . . . .
H5A H 0.5687 0.1783 0.4756 0.040 Uiso 1 1 calc R U . . .
H5B H 0.3258 0.0719 0.4989 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Cs1 4.3018(3) 2_777 ?
Cs1 O1 3.1187(17) . ?
Cs1 O1W 3.1738(16) . ?
Cs1 H1WA 3.1786 . ?
Cs1 O2 3.1423(16) 2_667 ?
Cs1 O2W 3.560(2) 2_677 ?
Cs1 O2W 3.348(2) . ?
Cs1 O2W 3.358(2) 2_777 ?
Cs1 H2WA 3.1567 . ?
Cs1 O3W 3.2147(19) . ?
Cs1 O3W 3.762(2) 1_655 ?
Cs1 O4W 3.235(2) . ?
Cs1 O4W 3.550(2) 1_455 ?
Cs1 O4W 3.384(2) 2_777 ?
Ni1 Cs1 3.83222(19) 2_667 ?
Ni1 Ni1 0.0000 2_667 ?
Ni1 O1 2.0174(15) 2_667 ?
Ni1 O1 2.0174(15) . ?
Ni1 O1W 2.1246(16) . ?
Ni1 O1W 2.1246(16) 2_667 ?
Ni1 O2 1.9833(15) . ?
Ni1 O2 1.9833(15) 2_667 ?
O1 Ni1 2.0174(15) 2_667 ?
O1 C1 1.274(2) . ?
O1W Ni1 2.1246(16) 2_667 ?
O1W H1WA 0.8733 . ?
O1W H1WA 0.8733 . ?
O1W H1WB 0.8717 . ?
O1W H1WB 0.8717 . ?
O2 Cs1 3.1423(16) 2_667 ?
O2 Ni1 1.9833(15) 2_667 ?
O2 C3 1.265(3) . ?
O2W Cs1 3.560(2) 2_677 ?
O2W Cs1 3.358(2) 2_777 ?
O2W Cs1 10.791(2) 2_667 ?
O2W H2WA 0.8725 . ?
O2W H2WB 0.8721 . ?
O3 C1 1.248(2) . ?
O3W Cs1 8.790(2) 2_766 ?
O3W Cs1 3.762(2) 1_455 ?
O3W H3WA 0.8975 . ?
O3W H3WB 0.9188 . ?
O4 C3 1.259(3) . ?
O4W Cs1 3.384(2) 2_777 ?
O4W Cs1 3.550(2) 1_655 ?
O4W Cs1 8.189(2) 2_766 ?
O4W H4WA 0.9041 . ?
O4W H4WB 0.9986 . ?
O4W H4WB 0.9986 . ?
C1 C2 1.504(3) . ?
C2 C3 1.508(3) . ?
C2 C4 1.534(3) . ?
C2 C5 1.530(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.469(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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
Cs1 Cs1 H1WA 124.9 2_777 . ?
Cs1 Cs1 H2WA 65.2 2_777 . ?
O1 Cs1 Cs1 134.00(3) . 2_777 ?
O1 Cs1 O1W 56.42(4) . . ?
O1 Cs1 H1WA 70.7 . . ?
O1 Cs1 O2 54.06(4) . 2_667 ?
O1 Cs1 O2W 84.43(5) . 2_777 ?
O1 Cs1 O2W 100.12(4) . 2_677 ?
O1 Cs1 O2W 171.86(4) . . ?
O1 Cs1 H2WA 159.7 . . ?
O1 Cs1 O3W 70.57(4) . 1_655 ?
O1 Cs1 O3W 84.65(5) . . ?
O1 Cs1 O4W 114.09(5) . . ?
O1 Cs1 O4W 119.52(5) . 2_777 ?
O1 Cs1 O4W 129.80(5) . 1_455 ?
O1W Cs1 Cs1 138.77(3) . 2_777 ?
O1W Cs1 H1WA 15.8 . . ?
O1W Cs1 O2W 48.66(5) . 2_677 ?
O1W Cs1 O2W 111.66(5) . 2_777 ?
O1W Cs1 O2W 126.59(5) . . ?
O1W Cs1 H2WA 115.9 . . ?
O1W Cs1 O3W 61.96(4) . . ?
O1W Cs1 O3W 123.58(4) . 1_655 ?
O1W Cs1 O4W 90.99(5) . 2_777 ?
O1W Cs1 O4W 169.13(5) . . ?
O1W Cs1 O4W 83.29(5) . 1_455 ?
H1WA Cs1 H2WA 105.1 . . ?
O2 Cs1 Cs1 97.04(3) 2_667 2_777 ?
O2 Cs1 O1W 54.11(4) 2_667 . ?
O2 Cs1 H1WA 54.5 2_667 . ?
O2 Cs1 O2W 62.39(5) 2_667 2_677 ?
O2 Cs1 O2W 134.08(5) 2_667 . ?
O2 Cs1 O2W 57.56(4) 2_667 2_777 ?
O2 Cs1 H2WA 140.2 2_667 . ?
O2 Cs1 O3W 115.41(4) 2_667 . ?
O2 Cs1 O3W 109.05(4) 2_667 1_655 ?
O2 Cs1 O4W 126.65(5) 2_667 . ?
O2 Cs1 O4W 125.91(5) 2_667 1_455 ?
O2 Cs1 O4W 65.50(5) 2_667 2_777 ?
O2W Cs1 Cs1 50.00(4) 2_777 2_777 ?
O2W Cs1 Cs1 50.21(4) . 2_777 ?
O2W Cs1 Cs1 93.77(3) 2_677 2_777 ?
O2W Cs1 H1WA 113.4 . . ?
O2W Cs1 H1WA 32.9 2_677 . ?
O2W Cs1 H1WA 109.7 2_777 . ?
O2W Cs1 O2W 100.20(5) . 2_777 ?
O2W Cs1 O2W 85.85(5) . 2_677 ?
O2W Cs1 O2W 99.00(5) 2_777 2_677 ?
O2W Cs1 H2WA 15.0 . . ?
O2W Cs1 H2WA 115.2 2_777 . ?
O2W Cs1 H2WA 82.6 2_677 . ?
O2W Cs1 O3W 103.63(5) . 1_655 ?
O2W Cs1 O3W 170.45(5) 2_677 1_655 ?
O2W Cs1 O3W 78.36(5) 2_777 1_655 ?
O2W Cs1 O4W 48.09(5) . 1_455 ?
O2W Cs1 O4W 142.62(5) 2_777 1_455 ?
O2W Cs1 O4W 60.41(5) 2_777 2_777 ?
O2W Cs1 O4W 68.60(5) . 2_777 ?
O3W Cs1 Cs1 140.78(4) . 2_777 ?
O3W Cs1 Cs1 91.48(3) 1_655 2_777 ?
O3W Cs1 H1WA 139.3 1_655 . ?
O3W Cs1 H1WA 66.8 . . ?
O3W Cs1 O2W 83.28(5) . 2_677 ?
O3W Cs1 O2W 90.60(5) . . ?
O3W Cs1 O2W 169.07(5) . 2_777 ?
O3W Cs1 H2WA 75.6 . . ?
O3W Cs1 H2WA 106.8 1_655 . ?
O3W Cs1 O3W 97.63(5) . 1_655 ?
O3W Cs1 O4W 47.80(5) . 1_455 ?
O3W Cs1 O4W 114.26(5) . . ?
O3W Cs1 O4W 126.30(5) . 2_777 ?
O4W Cs1 Cs1 50.99(4) . 2_777 ?
O4W Cs1 Cs1 47.97(4) 2_777 2_777 ?
O4W Cs1 Cs1 95.77(3) 1_455 2_777 ?
O4W Cs1 H1WA 175.0 . . ?
O4W Cs1 H1WA 75.4 1_455 . ?
O4W Cs1 H1WA 77.0 2_777 . ?
O4W Cs1 O2W 64.49(5) 1_455 2_677 ?
O4W Cs1 O2W 70.23(5) . 2_777 ?
O4W Cs1 O2W 62.00(5) . . ?
O4W Cs1 O2W 142.22(5) . 2_677 ?
O4W Cs1 O2W 47.78(5) 2_777 2_677 ?
O4W Cs1 H2WA 70.9 . . ?
O4W Cs1 H2WA 34.0 1_455 . ?
O4W Cs1 H2WA 77.3 2_777 . ?
O4W Cs1 O3W 134.51(5) 2_777 1_655 ?
O4W Cs1 O3W 122.89(4) 1_455 1_655 ?
O4W Cs1 O3W 45.66(5) . 1_655 ?
O4W Cs1 O4W 101.62(6) . 1_455 ?
O4W Cs1 O4W 86.29(5) 2_777 1_455 ?
O4W Cs1 O4W 98.96(5) . 2_777 ?
Ni1 Ni1 Cs1 0(10) 2_667 2_667 ?
Ni1 Ni1 O1 0(10) 2_667 . ?
Ni1 Ni1 O1 0(10) 2_667 2_667 ?
Ni1 Ni1 O1W 0(10) 2_667 . ?
Ni1 Ni1 O1W 0(10) 2_667 2_667 ?
Ni1 Ni1 O2 0(10) 2_667 . ?
Ni1 Ni1 O2 0(10) 2_667 2_667 ?
O1 Ni1 Cs1 54.27(5) 2_667 2_667 ?
O1 Ni1 Cs1 125.73(5) . 2_667 ?
O1 Ni1 O1 180.00(9) 2_667 . ?
O1 Ni1 O1W 88.22(7) 2_667 . ?
O1 Ni1 O1W 91.78(7) 2_667 2_667 ?
O1 Ni1 O1W 88.22(7) . 2_667 ?
O1 Ni1 O1W 91.78(7) . . ?
O1W Ni1 Cs1 55.91(4) 2_667 2_667 ?
O1W Ni1 Cs1 124.09(4) . 2_667 ?
O1W Ni1 O1W 180.0 . 2_667 ?
O2 Ni1 Cs1 125.12(4) 2_667 2_667 ?
O2 Ni1 Cs1 54.88(4) . 2_667 ?
O2 Ni1 O1 90.66(6) . 2_667 ?
O2 Ni1 O1 89.33(6) . . ?
O2 Ni1 O1 89.34(6) 2_667 2_667 ?
O2 Ni1 O1 90.66(6) 2_667 . ?
O2 Ni1 O1W 91.32(7) . . ?
O2 Ni1 O1W 91.33(7) 2_667 2_667 ?
O2 Ni1 O1W 88.67(7) 2_667 . ?
O2 Ni1 O1W 88.67(7) . 2_667 ?
O2 Ni1 O2 180.00(9) . 2_667 ?
Ni1 O1 Cs1 94.05(6) 2_667 . ?
Ni1 O1 Cs1 94.05(6) . . ?
Ni1 O1 Ni1 0.0 2_667 . ?
C1 O1 Cs1 102.23(13) . . ?
C1 O1 Ni1 128.58(13) . 2_667 ?
C1 O1 Ni1 128.58(13) . . ?
Cs1 O1W H1WA 82.4 . . ?
Cs1 O1W H1WB 149.1 . . ?
Ni1 O1W Cs1 90.42(5) 2_667 . ?
Ni1 O1W Cs1 90.42(5) . . ?
Ni1 O1W Ni1 0.0 . 2_667 ?
Ni1 O1W H1WA 120.3 2_667 . ?
Ni1 O1W H1WA 120.3 . . ?
Ni1 O1W H1WB 110.6 2_667 . ?
Ni1 O1W H1WB 110.6 . . ?
H1WA O1W Cs1 82.4 . . ?
H1WA O1W Ni1 120.3 . . ?
H1WA O1W Ni1 120.3 . 2_667 ?
H1WA O1W H1WA 0.0 . . ?
H1WA O1W H1WB 104.3 . . ?
H1WA O1W H1WB 104.3 . . ?
H1WB O1W Cs1 149.1 . . ?
H1WB O1W Ni1 110.6 . . ?
H1WB O1W Ni1 110.6 . 2_667 ?
H1WB O1W H1WA 104.3 . . ?
H1WB O1W H1WA 104.3 . . ?
H1WB O1W H1WB 0.0 . . ?
Ni1 O2 Cs1 94.04(5) 2_667 2_667 ?
Ni1 O2 Cs1 94.04(5) . 2_667 ?
Ni1 O2 Ni1 0.0 2_667 . ?
C3 O2 Cs1 130.78(14) . 2_667 ?
C3 O2 Ni1 129.85(14) . . ?
C3 O2 Ni1 129.85(14) . 2_667 ?
Cs1 O2W Cs1 94.15(5) . 2_677 ?
Cs1 O2W Cs1 76.66(3) 2_677 2_667 ?
Cs1 O2W Cs1 79.80(5) . 2_777 ?
Cs1 O2W Cs1 82.13(4) 2_777 2_667 ?
Cs1 O2W Cs1 17.51(2) . 2_667 ?
Cs1 O2W Cs1 99.00(5) 2_777 2_677 ?
Cs1 O2W H2WA 149.4 2_777 . ?
Cs1 O2W H2WA 69.9 . . ?
Cs1 O2W H2WA 79.3 2_677 . ?
Cs1 O2W H2WA 67.7 2_667 . ?
Cs1 O2W H2WB 128.9 2_667 . ?
Cs1 O2W H2WB 152.9 2_677 . ?
Cs1 O2W H2WB 111.6 . . ?
Cs1 O2W H2WB 94.0 2_777 . ?
H2WA O2W H2WB 101.1 . . ?
Cs1 O3W Cs1 172.31(4) 1_455 2_766 ?
Cs1 O3W Cs1 97.63(4) . 1_455 ?
Cs1 O3W Cs1 84.42(4) . 2_766 ?
Cs1 O3W H3WA 137.2 1_455 . ?
Cs1 O3W H3WA 44.5 2_766 . ?
Cs1 O3W H3WA 121.4 . . ?
Cs1 O3W H3WB 60.0 1_455 . ?
Cs1 O3W H3WB 112.7 2_766 . ?
Cs1 O3W H3WB 123.4 . . ?
H3WA O3W H3WB 104.8 . . ?
Cs1 O4W Cs1 93.71(5) 2_777 1_655 ?
Cs1 O4W Cs1 165.15(5) 2_777 2_766 ?
Cs1 O4W Cs1 72.98(3) 1_655 2_766 ?
Cs1 O4W Cs1 94.96(4) . 2_766 ?
Cs1 O4W Cs1 101.62(6) . 1_655 ?
Cs1 O4W Cs1 81.04(5) . 2_777 ?
Cs1 O4W H4WA 105.0 . . ?
Cs1 O4W H4WA 51.4 1_655 . ?
Cs1 O4W H4WA 145.1 2_777 . ?
Cs1 O4W H4WA 22.8 2_766 . ?
Cs1 O4W H4WB 93.1 2_777 . ?
Cs1 O4W H4WB 101.6 2_766 . ?
Cs1 O4W H4WB 144.5 1_655 . ?
Cs1 O4W H4WB 113.9 . . ?
H4WA O4W H4WB 114.3 . . ?
H4WB O4W Cs1 101.6 . 2_766 ?
H4WB O4W Cs1 113.9 . . ?
H4WB O4W Cs1 93.1 . 2_777 ?
H4WB O4W Cs1 144.5 . 1_655 ?
H4WB O4W H4WA 114.3 . . ?
H4WB O4W H4WB 0.0 . . ?
O1 C1 C2 120.53(17) . . ?
O3 C1 O1 120.80(19) . . ?
O3 C1 C2 118.66(18) . . ?
C1 C2 C3 124.04(17) . . ?
C1 C2 C4 114.46(18) . . ?
C1 C2 C5 114.84(17) . . ?
C3 C2 C4 114.11(18) . . ?
C3 C2 C5 113.84(18) . . ?
C5 C2 C4 57.31(17) . . ?
O2 C3 C2 121.94(18) . . ?
O4 C3 O2 120.8(2) . . ?
O4 C3 C2 117.30(19) . . ?
C2 C4 H4A 117.6 . . ?
C2 C4 H4B 117.6 . . ?
H4A C4 H4B 114.8 . . ?
C5 C4 C2 61.23(16) . . ?
C5 C4 H4A 117.6 . . ?
C5 C4 H4B 117.6 . . ?
C2 C5 H5A 117.6 . . ?
C2 C5 H5B 117.6 . . ?
C4 C5 C2 61.46(16) . . ?
C4 C5 H5A 117.6 . . ?
C4 C5 H5B 117.6 . . ?
H5A C5 H5B 114.7 . . ?

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
O1W H1WA O2W 0.87 1.94 2.796(3) 165.6 2_677
O1W H1WB O1 0.87 1.96 2.795(2) 159.5 1_455
O2W H2WA O4W 0.87 2.00 2.817(3) 155.8 1_455
O2W H2WB O4 0.87 1.90 2.758(3) 168.3 1_665
O3W H3WA O3 0.90 1.89 2.785(2) 176.6 2_666
O3W H3WB O3 0.92 1.95 2.859(3) 168.7 1_455
O4W H4WA O3W 0.90 2.00 2.758(3) 140.1 1_655
O4W H4WB O4 1.00 1.82 2.799(3) 166.8 1_665

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 O1 C1 O3 54.0(2) . . . . ?
Cs1 O1 C1 C2 -125.85(17) . . . . ?
Cs1 O2 C3 O4 40.0(3) 2_667 . . . ?
Cs1 O2 C3 C2 -140.05(16) 2_667 . . . ?
Ni1 O1 C1 O3 159.41(18) 2_667 . . . ?
Ni1 O1 C1 O3 159.41(18) . . . . ?
Ni1 O1 C1 C2 -20.5(3) 2_667 . . . ?
Ni1 O1 C1 C2 -20.5(3) . . . . ?
Ni1 O2 C3 O4 -172.75(18) . . . . ?
Ni1 O2 C3 O4 -172.75(18) 2_667 . . . ?
Ni1 O2 C3 C2 7.2(3) 2_667 . . . ?
Ni1 O2 C3 C2 7.2(3) . . . . ?
O1 C1 C2 C3 -1.5(3) . . . . ?
O1 C1 C2 C4 146.6(2) . . . . ?
O1 C1 C2 C5 -149.7(2) . . . . ?
O3 C1 C2 C3 178.7(2) . . . . ?
O3 C1 C2 C4 -33.3(3) . . . . ?
O3 C1 C2 C5 30.4(3) . . . . ?
C1 C2 C3 O2 8.5(3) . . . . ?
C1 C2 C3 O4 -171.5(2) . . . . ?
C1 C2 C4 C5 104.9(2) . . . . ?
C1 C2 C5 C4 -104.2(2) . . . . ?
C3 C2 C4 C5 -103.8(2) . . . . ?
C3 C2 C5 C4 104.3(2) . . . . ?
C4 C2 C3 O2 -139.7(2) . . . . ?
C4 C2 C3 O4 40.3(3) . . . . ?
C5 C2 C3 O2 157.0(2) . . . . ?
C5 C2 C3 O4 -23.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zk4332
_database_code_depnum_ccdc_archive 'CCDC 2161741'
loop_
_audit_author_name
_audit_author_address
'Korlyukov A.A.'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2025-03-21 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2025-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de2 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
alex@xrlab.ineos.ac.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 Na2 Ni O14, 4(H2 O)'
_chemical_formula_sum            'C10 H28 Na2 Ni O18'
_chemical_formula_weight         541.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.5034(7)
_cell_length_b                   8.4085(11)
_cell_length_c                   11.8303(15)
_cell_angle_alpha                81.350(2)
_cell_angle_beta                 87.308(2)
_cell_angle_gamma                83.679(2)
_cell_volume                     537.68(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5299
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1426 before and 0.0399 after correction. The Ratio of minimum to maximum transmission is 0.6535. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             282
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7283
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.624
_diffrn_reflns_theta_min         1.742
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3109
_reflns_number_total             3254
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2, (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+1.5200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1092
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.000000 0.500000 0.500000 0.00640(11) Uani 1 2 d S . P . .
Na1 Na 0.49148(16) 0.34986(11) 0.63732(8) 0.01047(19) Uani 1 1 d . . . . .
O1 O 0.6668(3) 0.60006(19) 0.54786(13) 0.0090(3) Uani 1 1 d . . . . .
O1W O 0.8722(3) 0.26936(19) 0.54939(14) 0.0106(3) Uani 1 1 d . . . . .
H1WA H 0.818078 0.221199 0.499095 0.014(8) Uiso 1 1 d R . . . .
H1WB H 0.988858 0.204159 0.579215 0.021(9) Uiso 1 1 d R . . . .
O2 O 0.4463(3) 0.8128(2) 0.60243(15) 0.0138(3) Uani 1 1 d . . . . .
O2W O 0.2723(3) 0.1109(2) 0.65804(14) 0.0127(3) Uani 1 1 d . . . . .
H2WA H 0.239261 0.097205 0.729520 0.022(9) Uiso 1 1 d R . . . .
H2WB H 0.340881 0.019025 0.646040 0.039(12) Uiso 1 1 d R . . . .
O3 O 1.1054(3) 0.4971(2) 0.65934(13) 0.0105(3) Uani 1 1 d . . . . .
O3W O 0.5033(3) 0.3382(2) 0.83895(15) 0.0153(3) Uani 1 1 d . . . . .
H3WA H 0.418188 0.429548 0.827975 0.040(12) Uiso 1 1 d R . . . .
H3WB H 0.444169 0.249638 0.862905 0.028(10) Uiso 1 1 d R . . . .
O4 O 1.1190(3) 0.5747(2) 0.82895(15) 0.0146(3) Uani 1 1 d . . . . .
O4W O 0.8503(3) 0.2401(2) 0.99851(15) 0.0150(3) Uani 1 1 d . . . . .
H4WA H 0.747031 0.295355 0.953069 0.022(9) Uiso 1 1 d R . . . .
H4WB H 0.880761 0.306055 1.042509 0.023(9) Uiso 1 1 d R . . . .
O5W O 1.2304(4) 0.0775(2) 0.89507(15) 0.0183(4) Uani 1 1 d . . . . .
H5WA H 1.252875 -0.011209 0.940251 0.030(10) Uiso 1 1 d R . . . .
H5WB H 1.111135 0.127611 0.927761 0.030(10) Uiso 1 1 d R . . . .
C1 C 0.6267(4) 0.7071(3) 0.61455(18) 0.0083(4) Uani 1 1 d . . . . .
C2 C 1.0188(4) 0.5827(3) 0.73490(18) 0.0093(4) Uani 1 1 d . . . . .
C3 C 0.7925(4) 0.7026(3) 0.71340(18) 0.0092(4) Uani 1 1 d . . . . .
C4 C 0.6548(4) 0.7507(3) 0.8212(2) 0.0151(4) Uani 1 1 d . . . . .
H4A H 0.475351 0.777481 0.817630 0.018 Uiso 1 1 calc R U . . .
H4B H 0.713403 0.695299 0.896288 0.018 Uiso 1 1 calc R U . . .
C5 C 0.8106(4) 0.8652(3) 0.7542(2) 0.0153(4) Uani 1 1 d . . . . .
H5A H 0.966054 0.881127 0.787671 0.018 Uiso 1 1 calc R U . . .
H5B H 0.728059 0.963288 0.709032 0.018 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Na1 3.2547(9) 2_666 ?
Ni1 Na1 3.2547(9) 1_655 ?
Ni1 O1 2.0242(15) . ?
Ni1 O1 2.0241(15) 2_766 ?
Ni1 O1W 2.1254(16) 2_766 ?
Ni1 O1W 2.1254(16) . ?
Ni1 O3 1.9940(16) 2_766 ?
Ni1 O3 1.9940(16) . ?
Na1 Na1 3.8075(19) 2_666 ?
Na1 O1 2.4816(19) . ?
Na1 O1 2.3572(18) 2_666 ?
Na1 O1W 2.3720(18) . ?
Na1 H1WA 2.6274 . ?
Na1 O2W 2.431(2) . ?
Na1 O3 2.3623(18) 1_455 ?
Na1 O3W 2.376(2) . ?
Na1 H3WA 2.4512 . ?
O1 C1 1.279(3) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2 C1 1.256(3) . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8502 . ?
O3 C2 1.274(3) . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4 C2 1.254(3) . ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8498 . ?
O5W H5WA 0.8502 . ?
O5W H5WB 0.8500 . ?
C1 C3 1.510(3) . ?
C2 C3 1.519(3) . ?
C3 C4 1.536(3) . ?
C3 C5 1.531(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.476(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

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
Na1 Ni1 Na1 180.0 1_655 2_666 ?
O1 Ni1 Na1 46.11(5) . 2_666 ?
O1 Ni1 Na1 46.11(5) 2_766 1_655 ?
O1 Ni1 Na1 133.89(5) 2_766 2_666 ?
O1 Ni1 Na1 133.89(5) . 1_655 ?
O1 Ni1 O1 180.0 2_766 . ?
O1 Ni1 O1W 92.06(6) . 2_766 ?
O1 Ni1 O1W 87.94(6) 2_766 2_766 ?
O1 Ni1 O1W 87.94(6) . . ?
O1 Ni1 O1W 92.06(6) 2_766 . ?
O1W Ni1 Na1 86.25(5) 2_766 2_666 ?
O1W Ni1 Na1 93.75(5) 2_766 1_655 ?
O1W Ni1 Na1 93.74(5) . 2_666 ?
O1W Ni1 Na1 86.26(5) . 1_655 ?
O1W Ni1 O1W 180.00(8) 2_766 . ?
O3 Ni1 Na1 133.83(5) 2_766 1_655 ?
O3 Ni1 Na1 46.17(5) . 1_655 ?
O3 Ni1 Na1 46.17(5) 2_766 2_666 ?
O3 Ni1 Na1 133.83(5) . 2_666 ?
O3 Ni1 O1 91.86(6) . 2_766 ?
O3 Ni1 O1 91.86(6) 2_766 . ?
O3 Ni1 O1 88.14(6) 2_766 2_766 ?
O3 Ni1 O1 88.14(6) . . ?
O3 Ni1 O1W 89.71(7) 2_766 2_766 ?
O3 Ni1 O1W 90.28(7) 2_766 . ?
O3 Ni1 O1W 89.71(7) . . ?
O3 Ni1 O1W 90.29(7) . 2_766 ?
O3 Ni1 O3 180.0 . 2_766 ?
Ni1 Na1 Na1 57.57(2) 1_455 2_666 ?
Ni1 Na1 H1WA 110.4 1_455 . ?
Ni1 Na1 H3WA 104.3 1_455 . ?
Na1 Na1 H1WA 73.4 2_666 . ?
Na1 Na1 H3WA 123.7 2_666 . ?
O1 Na1 Ni1 85.60(4) . 1_455 ?
O1 Na1 Ni1 38.24(4) 2_666 1_455 ?
O1 Na1 Na1 39.28(4) 2_666 2_666 ?
O1 Na1 Na1 36.97(4) . 2_666 ?
O1 Na1 O1 76.24(6) 2_666 . ?
O1 Na1 O1W 86.77(6) 2_666 . ?
O1 Na1 H1WA 81.3 . . ?
O1 Na1 H1WA 72.3 2_666 . ?
O1 Na1 O2W 84.03(6) 2_666 . ?
O1 Na1 O3 75.43(6) 2_666 1_455 ?
O1 Na1 O3W 159.09(7) 2_666 . ?
O1 Na1 H3WA 141.5 2_666 . ?
O1 Na1 H3WA 96.2 . . ?
O1W Na1 Ni1 124.74(5) . 1_455 ?
O1W Na1 Na1 76.85(5) . 2_666 ?
O1W Na1 O1 72.81(6) . . ?
O1W Na1 H1WA 18.7 . . ?
O1W Na1 O2W 104.29(7) . . ?
O1W Na1 O3W 114.10(7) . . ?
O1W Na1 H3WA 127.7 . . ?
H1WA Na1 H3WA 144.9 . . ?
O2W Na1 Ni1 80.13(5) . 1_455 ?
O2W Na1 Na1 123.28(6) . 2_666 ?
O2W Na1 O1 160.16(7) . . ?
O2W Na1 H1WA 90.7 . . ?
O2W Na1 H3WA 100.6 . . ?
O3 Na1 Ni1 37.51(4) 1_455 1_455 ?
O3 Na1 Na1 81.55(5) 1_455 2_666 ?
O3 Na1 O1 90.78(6) 1_455 . ?
O3 Na1 O1W 158.35(7) 1_455 . ?
O3 Na1 H1WA 147.7 1_455 . ?
O3 Na1 O2W 86.28(6) 1_455 . ?
O3 Na1 O3W 83.90(6) 1_455 . ?
O3 Na1 H3WA 66.8 1_455 . ?
O3W Na1 Ni1 120.87(5) . 1_455 ?
O3W Na1 Na1 140.89(7) . 2_666 ?
O3W Na1 O1 107.65(7) . . ?
O3W Na1 H1WA 128.3 . . ?
O3W Na1 O2W 91.57(7) . . ?
O3W Na1 H3WA 20.2 . . ?
Ni1 O1 Na1 95.65(6) . 2_666 ?
Ni1 O1 Na1 98.84(6) . . ?
Na1 O1 Na1 103.76(6) 2_666 . ?
C1 O1 Ni1 125.68(14) . . ?
C1 O1 Na1 120.07(13) . 2_666 ?
C1 O1 Na1 109.19(13) . . ?
Ni1 O1W Na1 99.45(7) . . ?
Ni1 O1W H1WA 119.6 . . ?
Ni1 O1W H1WB 108.7 . . ?
Na1 O1W H1WA 97.9 . . ?
Na1 O1W H1WB 127.5 . . ?
H1WA O1W H1WB 104.9 . . ?
Na1 O2W H2WA 101.2 . . ?
Na1 O2W H2WB 122.4 . . ?
H2WA O2W H2WB 103.5 . . ?
Ni1 O3 Na1 96.32(7) . 1_655 ?
C2 O3 Ni1 129.65(14) . . ?
C2 O3 Na1 131.74(14) . 1_655 ?
Na1 O3W H3WA 84.9 . . ?
Na1 O3W H3WB 102.0 . . ?
H3WA O3W H3WB 123.8 . . ?
H4WA O4W H4WB 103.6 . . ?
H5WA O5W H5WB 102.2 . . ?
O1 C1 C3 119.61(18) . . ?
O2 C1 O1 121.42(19) . . ?
O2 C1 C3 118.92(19) . . ?
O3 C2 C3 121.18(19) . . ?
O4 C2 O3 121.7(2) . . ?
O4 C2 C3 117.10(19) . . ?
C1 C3 C2 123.49(18) . . ?
C1 C3 C4 112.97(18) . . ?
C1 C3 C5 115.75(18) . . ?
C2 C3 C4 115.36(18) . . ?
C2 C3 C5 113.99(18) . . ?
C5 C3 C4 57.52(16) . . ?
C3 C4 H4A 117.7 . . ?
C3 C4 H4B 117.7 . . ?
H4A C4 H4B 114.8 . . ?
C5 C4 C3 61.06(15) . . ?
C5 C4 H4A 117.7 . . ?
C5 C4 H4B 117.7 . . ?
C3 C5 H5A 117.6 . . ?
C3 C5 H5B 117.6 . . ?
C4 C5 C3 61.42(15) . . ?
C4 C5 H5A 117.6 . . ?
C4 C5 H5B 117.6 . . ?
H5A C5 H5B 114.7 . . ?

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
O1W H1WA O2 0.85 2.00 2.777(2) 151.5 2_666 yes
O1W H1WB O2W 0.85 1.89 2.717(2) 164.4 1_655 yes
O2W H2WA O5W 0.85 1.94 2.777(2) 168.4 1_455 yes
O2W H2WB O2 0.85 1.91 2.746(2) 169.8 1_545 yes
O3W H3WA O4 0.85 1.94 2.733(2) 154.9 1_455 yes
O3W H3WB O5W 0.85 1.95 2.775(3) 164.1 1_455 yes
O4W H4WA O3W 0.85 1.92 2.723(2) 158.0 . yes
O4W H4WB O4 0.85 1.94 2.769(2) 163.5 2_767 yes
O5W H5WA O4W 0.85 2.08 2.848(3) 149.6 2_757 yes
O5W H5WB O4W 0.85 1.87 2.716(2) 179.3 . yes

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
Ni1 O1 C1 O2 147.51(17) . . . . ?
Ni1 O1 C1 C3 -35.2(3) . . . . ?
Ni1 O3 C2 O4 -174.24(16) . . . . ?
Ni1 O3 C2 C3 4.1(3) . . . . ?
Na1 O1 C1 O2 -95.7(2) . . . . ?
Na1 O1 C1 O2 23.8(3) 2_666 . . . ?
Na1 O1 C1 C3 81.5(2) . . . . ?
Na1 O1 C1 C3 -158.99(15) 2_666 . . . ?
Na1 O3 C2 O4 -15.7(3) 1_655 . . . ?
Na1 O3 C2 C3 162.69(15) 1_655 . . . ?
O1 C1 C3 C2 4.1(3) . . . . ?
O1 C1 C3 C4 -142.8(2) . . . . ?
O1 C1 C3 C5 153.5(2) . . . . ?
O2 C1 C3 C2 -178.6(2) . . . . ?
O2 C1 C3 C4 34.5(3) . . . . ?
O2 C1 C3 C5 -29.2(3) . . . . ?
O3 C2 C3 C1 12.4(3) . . . . ?
O3 C2 C3 C4 158.6(2) . . . . ?
O3 C2 C3 C5 -137.4(2) . . . . ?
O4 C2 C3 C1 -169.2(2) . . . . ?
O4 C2 C3 C4 -22.9(3) . . . . ?
O4 C2 C3 C5 41.0(3) . . . . ?
C1 C3 C4 C5 -106.8(2) . . . . ?
C1 C3 C5 C4 101.9(2) . . . . ?
C2 C3 C4 C5 103.4(2) . . . . ?
C2 C3 C5 C4 -105.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nip
_database_code_depnum_ccdc_archive 'CCDC 2161742'
loop_
_audit_author_name
_audit_author_address
'Anna Matiukhina'
;IGIC RAS
Russia
;
_audit_update_record             
;
2025-03-21 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2025-02-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H52 K6 Ni3 O38, 4(H2 O)'
_chemical_formula_sum            'C30 H60 K6 Ni3 O42'
_chemical_formula_weight         1503.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2896(18)
_cell_length_b                   12.302(2)
_cell_length_c                   12.719(2)
_cell_angle_alpha                75.425(3)
_cell_angle_beta                 66.665(2)
_cell_angle_gamma                78.791(3)
_cell_volume                     1422.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4070
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      30.71
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0778 before and 0.0394 after correction.
The Ratio of minimum to maximum transmission is 0.7380.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14737
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.720
_diffrn_ambient_temperature      184.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5520
_reflns_number_total             7002
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      85.356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+1.9716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1012
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All O(H,H,H,H,H,H) groups
2. Restrained distances
 O1W-H1WB = O1W-H1WA
 0.82 with sigma of 0.01
 H7WB-O6W
 2.939 with sigma of 0.002
 H6WA-O6W
 0.88 with sigma of 0.002
 O9W-H9WA = O9W-H9WB
 0.82 with sigma of 0.01
 H7WB-O7W
 0.88 with sigma of 0.002
 H9WA-H9WB
 1.33 with sigma of 0.02
 O7W-H7WA
 0.88 with sigma of 0.002
 O8W-H8WB = O8W-H8WA
 0.82 with sigma of 0.01
 H7WA-O2_$4
 1.95 with sigma of 0.002
 H1WB-H1WA
 1.33 with sigma of 0.02
 H7WB-O8W_$3
 2.03 with sigma of 0.002
 O2W-H2WA = O2W-H2WB
 0.82 with sigma of 0.01
 H2WA-H2WB
 1.33 with sigma of 0.02
 O3W-H3WA = O3W-H3WB
 0.82 with sigma of 0.01
 H3WA-H3WB
 1.33 with sigma of 0.02
 O4W-H4WA = O4W-H4WB
 0.82 with sigma of 0.01
 H4WA-H4WB
 1.33 with sigma of 0.02
 O5W-H5WA = O5W-H5WB
 0.82 with sigma of 0.01
 H5WA-H5WB
 1.33 with sigma of 0.02
 H8WB-H8WA
 1.33 with sigma of 0.02
 H7WB-H7WA
 1.359 with sigma of 0.002
3.a Free rotating group:
 H7WA(H7WB)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C9(H9A,H9B), C10(H10A,H10B), C14(H14A,H14B),
 C15(H15A,H15B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.5000 0.0000 0.01497(12) Uani 1 2 d S . P . .
Ni2 Ni 0.02118(4) 0.18859(3) 0.10825(3) 0.01606(10) Uani 1 1 d . . . . .
K2 K 0.19358(7) 0.35380(6) 0.19713(6) 0.02207(14) Uani 1 1 d . . . . .
K3 K 0.17300(8) 0.02492(6) 0.32722(7) 0.02973(17) Uani 1 1 d . . . . .
K1 K 0.17032(7) 0.68345(6) 0.07853(6) 0.02302(15) Uani 1 1 d . . . . .
O1 O 0.3712(2) 0.53027(18) 0.15867(18) 0.0217(4) Uani 1 1 d . . . . .
O1W O 0.5087(3) 0.32871(18) 0.0676(2) 0.0283(5) Uani 1 1 d D . . . .
H1WA H 0.535(4) 0.291(2) 0.120(2) 0.034 Uiso 1 1 d D U . . .
H1WB H 0.487(4) 0.287(2) 0.038(3) 0.034 Uiso 1 1 d D U . . .
O2 O 0.3026(2) 0.5646(2) 0.3354(2) 0.0329(6) Uani 1 1 d . . . . .
O2W O 0.0193(2) 0.36211(19) 0.0564(2) 0.0318(6) Uani 1 1 d D . . . .
H2WA H 0.074(3) 0.396(3) -0.004(2) 0.038 Uiso 1 1 d D U . . .
H2WB H -0.051(2) 0.407(2) 0.080(3) 0.038 Uiso 1 1 d D U . . .
O3 O 0.7985(2) 0.51957(18) 0.13601(18) 0.0218(4) Uani 1 1 d . . . . .
O3W O 0.0312(2) 0.01598(18) 0.1717(2) 0.0238(5) Uani 1 1 d D . . . .
H3WA H -0.035(2) -0.018(3) 0.181(3) 0.029 Uiso 1 1 d D U . . .
H3WB H 0.103(2) -0.019(3) 0.131(3) 0.029 Uiso 1 1 d D U . . .
O4 O 0.6710(2) 0.51006(17) 0.03567(17) 0.0182(4) Uani 1 1 d . . . . .
O4W O 0.2979(2) 0.1893(2) 0.3498(2) 0.0283(5) Uani 1 1 d D . . . .
H4WA H 0.259(3) 0.204(3) 0.4154(16) 0.034 Uiso 1 1 d D U . . .
H4WB H 0.3820(14) 0.199(3) 0.329(3) 0.034 Uiso 1 1 d D U . . .
O5 O 0.2311(2) 0.18167(18) 0.07332(18) 0.0209(4) Uani 1 1 d . . . . .
O5W O -0.0148(2) 0.5332(2) 0.2417(2) 0.0292(5) Uani 1 1 d D . . . .
H5WA H -0.050(3) 0.539(3) 0.3104(13) 0.035 Uiso 1 1 d D U . . .
H5WB H -0.079(3) 0.527(3) 0.222(3) 0.035 Uiso 1 1 d D U . . .
O6 O 0.4574(2) 0.1877(2) -0.0363(2) 0.0267(5) Uani 1 1 d . . . . .
O6W O 0.2596(3) -0.1417(2) 0.1359(3) 0.0417(7) Uani 1 1 d D . . . .
O7 O 0.0634(2) 0.17342(19) -0.05583(18) 0.0241(5) Uani 1 1 d . . . . .
O7W O 0.1581(4) -0.2288(3) 0.3677(3) 0.0606(9) Uani 1 1 d D . . . .
O8 O 0.1803(2) 0.1016(2) -0.21470(19) 0.0277(5) Uani 1 1 d . . . . .
O9 O -0.1886(2) 0.21128(18) 0.14172(17) 0.0210(4) Uani 1 1 d . . . . .
O10 O -0.4176(2) 0.22898(19) 0.24793(18) 0.0242(5) Uani 1 1 d . . . . .
O11 O -0.0207(2) 0.20636(17) 0.27367(17) 0.0197(4) Uani 1 1 d . . . . .
O12 O -0.1061(3) 0.1112(3) 0.4535(2) 0.0444(7) Uani 1 1 d . . . . .
C1 C 0.3993(3) 0.5431(2) 0.2423(3) 0.0195(6) Uani 1 1 d . . . . .
C2 C 0.5505(3) 0.5320(2) 0.2365(2) 0.0175(6) Uani 1 1 d . . . . .
C3 C 0.6783(3) 0.5196(2) 0.1290(2) 0.0151(5) Uani 1 1 d . . . . .
C4 C 0.5704(4) 0.5918(3) 0.3205(3) 0.0293(7) Uani 1 1 d . . . . .
H4A H 0.6621 0.6230 0.2955 0.035 Uiso 1 1 calc R U . . .
H4B H 0.4864 0.6372 0.3668 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5711(4) 0.4689(3) 0.3504(3) 0.0291(7) Uani 1 1 d . . . . .
H5A H 0.4876 0.4371 0.4155 0.035 Uiso 1 1 calc R U . . .
H5B H 0.6633 0.4229 0.3441 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3346(3) 0.1689(2) -0.0199(3) 0.0179(6) Uani 1 1 d . . . . .
C7 C 0.3170(3) 0.1252(2) -0.1132(2) 0.0177(6) Uani 1 1 d . . . . .
C8 C 0.1765(3) 0.1342(2) -0.1277(2) 0.0193(6) Uani 1 1 d . . . . .
C9 C 0.4451(3) 0.1248(3) -0.2262(3) 0.0318(8) Uani 1 1 d . . . . .
H9A H 0.4269 0.1351 -0.2990 0.038 Uiso 1 1 calc R U . . .
H9B H 0.5282 0.1604 -0.2349 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4170(4) 0.0178(3) -0.1443(3) 0.0324(8) Uani 1 1 d . . . . .
H10A H 0.4818 -0.0138 -0.1011 0.039 Uiso 1 1 calc R U . . .
H10B H 0.3804 -0.0392 -0.1653 0.039 Uiso 1 1 calc R U . . .
C11 C -0.2902(3) 0.2041(2) 0.2393(2) 0.0161(5) Uani 1 1 d . . . . .
C12 C -0.2616(3) 0.1588(2) 0.3503(2) 0.0184(6) Uani 1 1 d . . . . .
C13 C -0.1204(3) 0.1582(3) 0.3592(3) 0.0214(6) Uani 1 1 d . . . . .
C14 C -0.3451(3) 0.0595(3) 0.4270(3) 0.0293(7) Uani 1 1 d . . . . .
H14A H -0.4076 0.0335 0.3980 0.035 Uiso 1 1 calc R U . . .
H14B H -0.2982 -0.0013 0.4718 0.035 Uiso 1 1 calc R U . . .
C15 C -0.3882(3) 0.1687(3) 0.4635(3) 0.0292(7) Uani 1 1 d . . . . .
H15A H -0.3684 0.1765 0.5312 0.035 Uiso 1 1 calc R U . . .
H15B H -0.4778 0.2114 0.4574 0.035 Uiso 1 1 calc R U . . .
O8W O 0.1443(4) 0.2184(3) 0.5796(3) 0.0551(8) Uani 1 1 d D . . . .
H8WA H 0.225(3) 0.240(4) 0.557(4) 0.066 Uiso 1 1 d D U . . .
H8WB H 0.131(4) 0.184(4) 0.6469(18) 0.066 Uiso 1 1 d D U . . .
O9W O 0.1166(4) 0.4513(3) 0.5269(3) 0.0547(8) Uani 1 1 d D . . . .
H9WA H 0.172(4) 0.486(3) 0.468(3) 0.082 Uiso 1 1 d D U . . .
H9WB H 0.140(5) 0.3833(10) 0.532(4) 0.082 Uiso 1 1 d D U . . .
H6WA H 0.3530(6) -0.149(5) 0.102(4) 0.082 Uiso 1 1 d D U . . .
H6WB H 0.231(6) -0.176(5) 0.214(5) 0.082 Uiso 1 1 d . U . . .
H7WA H 0.1681 -0.3005 0.3640 0.082 Uiso 1 1 d DG U . . .
H7WB H 0.0676 -0.2101 0.3782 0.082 Uiso 1 1 d DG U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 K2 3.6241(8) 2_665 ?
Ni1 K1 3.6155(8) 2_665 ?
Ni1 O1 2.009(2) . ?
Ni1 O1 2.009(2) 2_665 ?
Ni1 O1W 2.065(2) . ?
Ni1 O1W 2.065(2) 2_665 ?
Ni1 O4 2.0160(19) 2_665 ?
Ni1 O4 2.0160(19) . ?
Ni2 K1 3.5532(8) 2_565 ?
Ni2 O2W 2.068(2) . ?
Ni2 O3W 2.071(2) . ?
Ni2 O5 2.014(2) . ?
Ni2 O7 2.006(2) . ?
Ni2 O9 2.004(2) . ?
Ni2 O11 2.034(2) . ?
K2 O1 2.931(2) . ?
K2 H1WB 2.98(4) . ?
K2 O2W 2.968(3) . ?
K2 O4 2.942(2) 2_665 ?
K2 O4W 2.801(2) . ?
K2 O5 2.827(2) . ?
K2 O5W 2.759(3) . ?
K2 O11 2.840(2) . ?
K3 K3 4.4119(17) 2_556 ?
K3 O3W 2.918(2) . ?
K3 H3WB 3.05(3) . ?
K3 O4W 2.723(3) . ?
K3 O5 3.208(2) . ?
K3 O6W 3.315(3) . ?
K3 O7W 3.057(3) . ?
K3 O11 2.828(2) . ?
K3 O12 2.823(3) . ?
K3 O12 2.763(2) 2_556 ?
K3 H6WB 3.01(5) . ?
K1 Ni2 3.5532(8) 2_565 ?
K1 O1 2.837(2) . ?
K1 O1W 3.077(3) 2_665 ?
K1 O2W 3.260(3) 2_565 ?
K1 O4 2.965(2) 2_665 ?
K1 O5W 2.768(2) . ?
K1 O6W 2.846(3) 1_565 ?
K1 O7 2.760(2) 2_565 ?
K1 O9 2.722(2) 2_565 ?
O1 C1 1.259(4) . ?
O1W K1 3.077(3) 2_665 ?
O1W H1WA 0.817(10) . ?
O1W H1WB 0.817(10) . ?
O2 C1 1.258(4) . ?
O2W K1 3.260(3) 2_565 ?
O2W H2WA 0.823(10) . ?
O2W H2WB 0.819(10) . ?
O3 C3 1.274(3) . ?
O3W H3WA 0.822(10) . ?
O3W H3WB 0.826(10) . ?
O4 K2 2.942(2) 2_665 ?
O4 K1 2.965(2) 2_665 ?
O4 C3 1.254(3) . ?
O4W H4WA 0.821(10) . ?
O4W H4WB 0.822(10) . ?
O5 C6 1.262(3) . ?
O5W H5WA 0.820(10) . ?
O5W H5WB 0.819(10) . ?
O6 C6 1.254(3) . ?
O6W K1 2.846(3) 1_545 ?
O6W H6WA 0.880(2) . ?
O6W H6WA 0.880(2) . ?
O6W H6WB 0.93(6) . ?
O6W H6WB 0.93(6) . ?
O7 K1 2.760(2) 2_565 ?
O7 C8 1.258(4) . ?
O7W H7WA 0.880(2) . ?
O7W H7WA 0.880(2) . ?
O7W H7WB 0.8778 . ?
O7W H7WB 0.8778 . ?
O8 C8 1.253(4) . ?
O9 K1 2.722(2) 2_565 ?
O9 C11 1.263(3) . ?
O10 C11 1.254(3) . ?
O11 C13 1.271(3) . ?
O12 K3 2.763(2) 2_556 ?
O12 C13 1.246(4) . ?
C1 C2 1.509(4) . ?
C2 C3 1.491(4) . ?
C2 C4 1.534(4) . ?
C2 C5 1.537(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.463(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.504(4) . ?
C7 C8 1.508(4) . ?
C7 C9 1.518(4) . ?
C7 C10 1.541(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.457(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.502(4) . ?
C12 C13 1.500(4) . ?
C12 C14 1.525(4) . ?
C12 C15 1.526(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.461(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O8W H8WA 0.841(10) . ?
O8W H8WB 0.826(10) . ?
O9W H9WA 0.817(10) . ?
O9W H9WB 0.817(10) . ?

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
K1 Ni1 K2 66.145(19) 2_665 2_665 ?
O1 Ni1 K2 126.09(6) . 2_665 ?
O1 Ni1 K2 53.91(6) 2_665 2_665 ?
O1 Ni1 K1 51.43(6) 2_665 2_665 ?
O1 Ni1 K1 128.57(6) . 2_665 ?
O1 Ni1 O1 180.00(12) 2_665 . ?
O1 Ni1 O1W 90.15(9) 2_665 . ?
O1 Ni1 O1W 89.85(9) 2_665 2_665 ?
O1 Ni1 O1W 89.85(9) . . ?
O1 Ni1 O1W 90.15(9) . 2_665 ?
O1 Ni1 O4 89.98(8) 2_665 . ?
O1 Ni1 O4 89.98(8) . 2_665 ?
O1 Ni1 O4 90.02(8) 2_665 2_665 ?
O1 Ni1 O4 90.02(8) . . ?
O1W Ni1 K2 55.67(7) 2_665 2_665 ?
O1W Ni1 K2 124.33(7) . 2_665 ?
O1W Ni1 K1 58.21(7) . 2_665 ?
O1W Ni1 K1 121.79(7) 2_665 2_665 ?
O1W Ni1 O1W 180.0 . 2_665 ?
O4 Ni1 K2 125.78(6) 2_665 2_665 ?
O4 Ni1 K2 54.22(6) . 2_665 ?
O4 Ni1 K1 124.92(6) 2_665 2_665 ?
O4 Ni1 K1 55.08(6) . 2_665 ?
O4 Ni1 O1W 90.43(8) 2_665 2_665 ?
O4 Ni1 O1W 90.43(8) . . ?
O4 Ni1 O1W 89.57(8) . 2_665 ?
O4 Ni1 O1W 89.57(8) 2_665 . ?
O4 Ni1 O4 180.0 . 2_665 ?
O2W Ni2 K1 64.72(8) . 2_565 ?
O2W Ni2 O3W 174.49(10) . . ?
O3W Ni2 K1 120.67(6) . 2_565 ?
O5 Ni2 K1 128.46(6) . 2_565 ?
O5 Ni2 O2W 87.52(9) . . ?
O5 Ni2 O3W 89.41(8) . . ?
O5 Ni2 O11 89.72(8) . . ?
O7 Ni2 K1 50.68(6) . 2_565 ?
O7 Ni2 O2W 90.51(10) . . ?
O7 Ni2 O3W 94.07(9) . . ?
O7 Ni2 O5 89.99(8) . . ?
O7 Ni2 O11 179.13(9) . . ?
O9 Ni2 K1 49.60(6) . 2_565 ?
O9 Ni2 O2W 87.18(9) . . ?
O9 Ni2 O3W 95.77(8) . . ?
O9 Ni2 O5 174.57(9) . . ?
O9 Ni2 O7 91.23(8) . . ?
O9 Ni2 O11 88.99(8) . . ?
O11 Ni2 K1 129.06(6) . 2_565 ?
O11 Ni2 O2W 88.67(9) . . ?
O11 Ni2 O3W 86.75(9) . . ?
O1 K2 H1WB 72.4(3) . . ?
O1 K2 O2W 123.80(6) . . ?
O1 K2 O4 57.96(6) . 2_665 ?
O2W K2 H1WB 102.4(4) . . ?
O4 K2 H1WB 57.7(6) 2_665 . ?
O4 K2 O2W 71.98(6) 2_665 . ?
O4W K2 O1 97.98(6) . . ?
O4W K2 H1WB 78.3(6) . . ?
O4W K2 O2W 136.78(7) . . ?
O4W K2 O4 133.80(6) . 2_665 ?
O4W K2 O5 86.80(7) . . ?
O4W K2 O11 82.64(6) . . ?
O5 K2 O1 131.82(6) . . ?
O5 K2 H1WB 61.7(2) . . ?
O5 K2 O2W 58.26(6) . . ?
O5 K2 O4 84.49(6) . 2_665 ?
O5 K2 O11 60.50(6) . . ?
O5W K2 O1 80.49(7) . . ?
O5W K2 H1WB 143.6(6) . . ?
O5W K2 O2W 73.09(7) . . ?
O5W K2 O4 87.52(7) . 2_665 ?
O5W K2 O4W 130.11(7) . . ?
O5W K2 O5 130.79(7) . . ?
O5W K2 O11 89.65(7) . . ?
O11 K2 O1 167.64(6) . . ?
O11 K2 H1WB 119.6(4) . . ?
O11 K2 O2W 59.10(6) . . ?
O11 K2 O4 129.51(6) . 2_665 ?
K3 K3 H3WB 114.4(4) 2_556 . ?
K3 K3 H6WB 110.8(11) 2_556 . ?
O3W K3 K3 102.33(5) . 2_556 ?
O3W K3 H3WB 15.7(2) . . ?
O3W K3 O5 55.72(6) . . ?
O3W K3 O6W 50.96(6) . . ?
O3W K3 O7W 78.36(8) . . ?
O3W K3 H6WB 58.7(10) . . ?
H3WB K3 H6WB 46.3(12) . . ?
O4W K3 K3 99.97(6) . 2_556 ?
O4W K3 O3W 133.35(7) . . ?
O4W K3 H3WB 134.4(6) . . ?
O4W K3 O5 80.94(6) . . ?
O4W K3 O6W 134.97(7) . . ?
O4W K3 O7W 146.21(8) . . ?
O4W K3 O11 84.26(7) . . ?
O4W K3 O12 94.19(8) . . ?
O4W K3 O12 101.64(8) . 2_556 ?
O4W K3 H6WB 143.6(10) . . ?
O5 K3 K3 139.02(5) . 2_556 ?
O5 K3 H3WB 53.5(6) . . ?
O5 K3 O6W 71.91(7) . . ?
O5 K3 H6WB 87.8(11) . . ?
O6W K3 K3 124.13(6) . 2_556 ?
O6W K3 H3WB 36.2(4) . . ?
O6W K3 H6WB 16.0(11) . . ?
O7W K3 K3 79.84(7) . 2_556 ?
O7W K3 H3WB 72.2(6) . . ?
O7W K3 O5 121.27(8) . . ?
O7W K3 O6W 50.11(8) . . ?
O7W K3 H6WB 34.2(11) . . ?
O11 K3 K3 83.14(5) . 2_556 ?
O11 K3 O3W 58.73(6) . . ?
O11 K3 H3WB 71.8(4) . . ?
O11 K3 O5 56.04(5) . . ?
O11 K3 O6W 107.68(7) . . ?
O11 K3 O7W 128.73(8) . . ?
O11 K3 H6WB 117.4(10) . . ?
O12 K3 K3 37.35(5) . 2_556 ?
O12 K3 K3 38.32(6) 2_556 2_556 ?
O12 K3 O3W 121.02(7) 2_556 . ?
O12 K3 O3W 80.17(7) . . ?
O12 K3 H3WB 123.9(6) 2_556 . ?
O12 K3 H3WB 95.8(2) . . ?
O12 K3 O5 176.39(6) 2_556 . ?
O12 K3 O5 101.72(6) . . ?
O12 K3 O6W 107.46(9) 2_556 . ?
O12 K3 O6W 125.66(7) . . ?
O12 K3 O7W 57.65(9) 2_556 . ?
O12 K3 O7W 104.35(9) . . ?
O12 K3 O11 45.79(6) . . ?
O12 K3 O11 121.45(8) 2_556 . ?
O12 K3 O12 75.67(9) 2_556 . ?
O12 K3 H6WB 122.0(10) . . ?
O12 K3 H6WB 91.5(11) 2_556 . ?
O1 K1 Ni2 157.54(5) . 2_565 ?
O1 K1 O1W 58.21(6) . 2_665 ?
O1 K1 O2W 128.51(6) . 2_565 ?
O1 K1 O4 58.68(6) . 2_665 ?
O1 K1 O6W 87.93(7) . 1_565 ?
O1W K1 Ni2 109.03(5) 2_665 2_565 ?
O1W K1 O2W 113.23(6) 2_665 2_565 ?
O2W K1 Ni2 35.01(4) 2_565 2_565 ?
O4 K1 Ni2 99.04(4) 2_665 2_565 ?
O4 K1 O1W 57.25(6) 2_665 2_665 ?
O4 K1 O2W 74.32(6) 2_665 2_565 ?
O5W K1 Ni2 100.92(5) . 2_565 ?
O5W K1 O1 82.03(7) . . ?
O5W K1 O1W 135.73(7) . 2_665 ?
O5W K1 O2W 75.26(6) . 2_565 ?
O5W K1 O4 86.91(7) . 2_665 ?
O5W K1 O6W 123.54(8) . 1_565 ?
O6W K1 Ni2 108.06(6) 1_565 2_565 ?
O6W K1 O1W 77.09(7) 1_565 2_665 ?
O6W K1 O2W 142.80(7) 1_565 2_565 ?
O6W K1 O4 132.54(7) 1_565 2_665 ?
O7 K1 Ni2 34.22(4) 2_565 2_565 ?
O7 K1 O1 166.50(7) 2_565 . ?
O7 K1 O1W 133.92(6) 2_565 2_665 ?
O7 K1 O2W 56.74(6) 2_565 2_565 ?
O7 K1 O4 130.36(6) 2_565 2_665 ?
O7 K1 O5W 88.25(7) 2_565 . ?
O7 K1 O6W 89.70(7) 2_565 1_565 ?
O9 K1 Ni2 34.09(4) 2_565 2_565 ?
O9 K1 O1 130.47(6) 2_565 . ?
O9 K1 O1W 75.10(6) 2_565 2_665 ?
O9 K1 O2W 55.10(6) 2_565 2_565 ?
O9 K1 O4 83.58(6) 2_565 2_665 ?
O9 K1 O5W 130.21(7) 2_565 . ?
O9 K1 O6W 97.58(8) 2_565 1_565 ?
O9 K1 O7 63.02(6) 2_565 2_565 ?
Ni1 O1 K2 92.47(8) . . ?
Ni1 O1 K1 94.97(8) . . ?
K1 O1 K2 86.43(6) . . ?
C1 O1 Ni1 130.87(18) . . ?
C1 O1 K2 119.24(18) . . ?
C1 O1 K1 121.49(18) . . ?
Ni1 O1W K1 87.02(8) . 2_665 ?
Ni1 O1W H1WA 132(2) . . ?
Ni1 O1W H1WB 119(2) . . ?
K1 O1W H1WA 84(3) 2_665 . ?
K1 O1W H1WB 98(3) 2_665 . ?
H1WA O1W H1WB 109(2) . . ?
Ni2 O2W K2 88.20(8) . . ?
Ni2 O2W K1 80.27(8) . 2_565 ?
Ni2 O2W H2WA 126(2) . . ?
Ni2 O2W H2WB 124(2) . . ?
K2 O2W K1 168.46(8) . 2_565 ?
K2 O2W H2WA 95(3) . . ?
K2 O2W H2WB 106(3) . . ?
K1 O2W H2WA 92(3) 2_565 . ?
K1 O2W H2WB 81(3) 2_565 . ?
H2WA O2W H2WB 107(2) . . ?
Ni2 O3W K3 94.02(8) . . ?
Ni2 O3W H3WA 119(2) . . ?
Ni2 O3W H3WB 113(2) . . ?
K3 O3W H3WA 133(3) . . ?
K3 O3W H3WB 91(2) . . ?
H3WA O3W H3WB 105(2) . . ?
Ni1 O4 K2 92.00(7) . 2_665 ?
Ni1 O4 K1 91.03(7) . 2_665 ?
K2 O4 K1 83.95(5) 2_665 2_665 ?
C3 O4 Ni1 129.77(18) . . ?
C3 O4 K2 126.19(17) . 2_665 ?
C3 O4 K1 120.90(17) . 2_665 ?
K2 O4W H4WA 108(3) . . ?
K2 O4W H4WB 105(3) . . ?
K3 O4W K2 92.15(7) . . ?
K3 O4W H4WA 111(2) . . ?
K3 O4W H4WB 131(2) . . ?
H4WA O4W H4WB 106(2) . . ?
Ni2 O5 K2 93.29(7) . . ?
Ni2 O5 K3 86.92(7) . . ?
K2 O5 K3 82.26(6) . . ?
C6 O5 Ni2 128.99(18) . . ?
C6 O5 K2 124.23(18) . . ?
C6 O5 K3 127.28(18) . . ?
K2 O5W K1 91.25(7) . . ?
K2 O5W H5WA 114(3) . . ?
K2 O5W H5WB 110(3) . . ?
K1 O5W H5WA 120(3) . . ?
K1 O5W H5WB 113(3) . . ?
H5WA O5W H5WB 108(2) . . ?
K3 O6W H6WA 107(4) . . ?
K3 O6W H6WB 63(3) . . ?
K1 O6W K3 144.49(10) 1_545 . ?
K1 O6W H6WA 105(4) 1_545 . ?
K1 O6W H6WB 92(3) 1_545 . ?
H6WA O6W K3 107(4) . . ?
H6WA O6W K1 105(4) . 1_545 ?
H6WA O6W H6WA 0(9) . . ?
H6WA O6W H6WB 111(5) . . ?
H6WA O6W H6WB 111(5) . . ?
H6WA O6W H6WB 111(5) . . ?
H6WB O6W K3 63(3) . . ?
H6WB O6W K1 92(3) . 1_545 ?
H6WB O6W H6WA 111(5) . . ?
H6WB O6W H6WB 0(10) . . ?
Ni2 O7 K1 95.09(8) . 2_565 ?
C8 O7 Ni2 129.27(19) . . ?
C8 O7 K1 133.54(18) . 2_565 ?
K3 O7W H7WA 167(2) . . ?
K3 O7W H7WB 85.3 . . ?
H7WA O7W K3 167(2) . . ?
H7WA O7W H7WA 0(5) . . ?
H7WA O7W H7WB 101.3 . . ?
H7WA O7W H7WB 101.3 . . ?
H7WB O7W K3 85.3 . . ?
H7WB O7W H7WA 101.3 . . ?
H7WB O7W H7WA 101.3 . . ?
H7WB O7W H7WB 0.0 . . ?
Ni2 O9 K1 96.31(7) . 2_565 ?
C11 O9 Ni2 128.68(18) . . ?
C11 O9 K1 132.78(17) . 2_565 ?
Ni2 O11 K2 92.48(7) . . ?
Ni2 O11 K3 97.57(8) . . ?
K3 O11 K2 89.18(6) . . ?
C13 O11 Ni2 120.56(19) . . ?
C13 O11 K2 146.91(19) . . ?
C13 O11 K3 88.34(17) . . ?
K3 O12 K3 104.33(9) 2_556 . ?
C13 O12 K3 89.0(2) . . ?
C13 O12 K3 156.9(2) . 2_556 ?
O1 C1 C2 121.6(3) . . ?
O2 C1 O1 121.7(3) . . ?
O2 C1 C2 116.7(3) . . ?
C1 C2 C4 114.4(2) . . ?
C1 C2 C5 113.9(2) . . ?
C3 C2 C1 123.9(2) . . ?
C3 C2 C4 115.1(2) . . ?
C3 C2 C5 114.1(2) . . ?
C4 C2 C5 56.9(2) . . ?
O3 C3 C2 116.3(2) . . ?
O4 C3 O3 120.5(3) . . ?
O4 C3 C2 123.2(2) . . ?
C2 C4 H4A 117.6 . . ?
C2 C4 H4B 117.6 . . ?
H4A C4 H4B 114.7 . . ?
C5 C4 C2 61.6(2) . . ?
C5 C4 H4A 117.6 . . ?
C5 C4 H4B 117.6 . . ?
C2 C5 H5A 117.6 . . ?
C2 C5 H5B 117.6 . . ?
C4 C5 C2 61.5(2) . . ?
C4 C5 H5A 117.6 . . ?
C4 C5 H5B 117.6 . . ?
H5A C5 H5B 114.7 . . ?
O5 C6 C7 121.2(2) . . ?
O6 C6 O5 121.4(3) . . ?
O6 C6 C7 117.4(3) . . ?
C6 C7 C8 123.6(2) . . ?
C6 C7 C9 116.3(2) . . ?
C6 C7 C10 113.5(2) . . ?
C8 C7 C9 113.9(2) . . ?
C8 C7 C10 114.5(3) . . ?
C9 C7 C10 56.9(2) . . ?
O7 C8 C7 120.7(3) . . ?
O8 C8 O7 123.0(3) . . ?
O8 C8 C7 116.2(3) . . ?
C7 C9 H9A 117.5 . . ?
C7 C9 H9B 117.5 . . ?
H9A C9 H9B 114.6 . . ?
C10 C9 C7 62.4(2) . . ?
C10 C9 H9A 117.5 . . ?
C10 C9 H9B 117.5 . . ?
C7 C10 H10A 117.7 . . ?
C7 C10 H10B 117.7 . . ?
C9 C10 C7 60.8(2) . . ?
C9 C10 H10A 117.7 . . ?
C9 C10 H10B 117.7 . . ?
H10A C10 H10B 114.8 . . ?
O9 C11 C12 120.3(2) . . ?
O10 C11 O9 122.2(3) . . ?
O10 C11 C12 117.5(2) . . ?
C11 C12 C14 112.9(2) . . ?
C11 C12 C15 116.2(2) . . ?
C13 C12 C11 123.4(2) . . ?
C13 C12 C14 115.5(2) . . ?
C13 C12 C15 113.7(2) . . ?
C14 C12 C15 57.3(2) . . ?
O11 C13 C12 120.5(3) . . ?
O12 C13 O11 121.8(3) . . ?
O12 C13 C12 117.7(3) . . ?
C12 C14 H14A 117.6 . . ?
C12 C14 H14B 117.6 . . ?
H14A C14 H14B 114.7 . . ?
C15 C14 C12 61.4(2) . . ?
C15 C14 H14A 117.6 . . ?
C15 C14 H14B 117.6 . . ?
C12 C15 H15A 117.6 . . ?
C12 C15 H15B 117.6 . . ?
C14 C15 C12 61.3(2) . . ?
C14 C15 H15A 117.6 . . ?
C14 C15 H15B 117.6 . . ?
H15A C15 H15B 114.7 . . ?
H8WA O8W H8WB 103(2) . . ?
H9WA O9W H9WB 111(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
Ni1 O1 C1 O2 178.1(2) . . . . ?
Ni1 O1 C1 C2 -2.6(4) . . . . ?
Ni1 O4 C3 O3 176.80(19) . . . . ?
Ni1 O4 C3 C2 -3.4(4) . . . . ?
Ni2 O5 C6 O6 166.2(2) . . . . ?
Ni2 O5 C6 C7 -16.8(4) . . . . ?
Ni2 O7 C8 O8 160.6(2) . . . . ?
Ni2 O7 C8 C7 -20.1(4) . . . . ?
Ni2 O9 C11 O10 174.4(2) . . . . ?
Ni2 O9 C11 C12 -8.9(4) . . . . ?
Ni2 O11 C13 O12 138.4(3) . . . . ?
Ni2 O11 C13 C12 -43.1(4) . . . . ?
K2 O1 C1 O2 -58.5(3) . . . . ?
K2 O1 C1 C2 120.8(2) . . . . ?
K2 O4 C3 O3 -51.5(3) 2_665 . . . ?
K2 O4 C3 C2 128.3(2) 2_665 . . . ?
K2 O5 C6 O6 36.4(4) . . . . ?
K2 O5 C6 C7 -146.6(2) . . . . ?
K2 O11 C13 O12 -45.4(5) . . . . ?
K2 O11 C13 C12 133.2(3) . . . . ?
K3 O5 C6 O6 -71.9(3) . . . . ?
K3 O5 C6 C7 105.1(3) . . . . ?
K3 O11 C13 O12 40.6(3) . . . . ?
K3 O11 C13 C12 -140.9(3) . . . . ?
K3 O12 C13 O11 -40.7(3) . . . . ?
K3 O12 C13 O11 -166.9(5) 2_556 . . . ?
K3 O12 C13 C12 140.8(3) . . . . ?
K3 O12 C13 C12 14.5(8) 2_556 . . . ?
K1 O1 C1 O2 46.5(4) . . . . ?
K1 O1 C1 C2 -134.2(2) . . . . ?
K1 O4 C3 O3 55.1(3) 2_665 . . . ?
K1 O4 C3 C2 -125.1(2) 2_665 . . . ?
K1 O7 C8 O8 -40.2(4) 2_565 . . . ?
K1 O7 C8 C7 139.2(2) 2_565 . . . ?
K1 O9 C11 O10 15.5(4) 2_565 . . . ?
K1 O9 C11 C12 -167.78(19) 2_565 . . . ?
O1 C1 C2 C3 7.9(4) . . . . ?
O1 C1 C2 C4 158.0(3) . . . . ?
O1 C1 C2 C5 -139.1(3) . . . . ?
O2 C1 C2 C3 -172.8(3) . . . . ?
O2 C1 C2 C4 -22.7(4) . . . . ?
O2 C1 C2 C5 40.3(4) . . . . ?
O5 C6 C7 C8 23.7(4) . . . . ?
O5 C6 C7 C9 174.0(3) . . . . ?
O5 C6 C7 C10 -122.8(3) . . . . ?
O6 C6 C7 C8 -159.2(3) . . . . ?
O6 C6 C7 C9 -8.9(4) . . . . ?
O6 C6 C7 C10 54.3(4) . . . . ?
O9 C11 C12 C13 22.3(4) . . . . ?
O9 C11 C12 C14 -124.8(3) . . . . ?
O9 C11 C12 C15 171.8(3) . . . . ?
O10 C11 C12 C13 -160.9(3) . . . . ?
O10 C11 C12 C14 52.1(4) . . . . ?
O10 C11 C12 C15 -11.4(4) . . . . ?
C1 C2 C3 O3 175.0(3) . . . . ?
C1 C2 C3 O4 -4.8(4) . . . . ?
C1 C2 C4 C5 103.6(3) . . . . ?
C1 C2 C5 C4 -104.6(3) . . . . ?
C3 C2 C4 C5 -103.5(3) . . . . ?
C3 C2 C5 C4 105.2(3) . . . . ?
C4 C2 C3 O3 25.0(4) . . . . ?
C4 C2 C3 O4 -154.7(3) . . . . ?
C5 C2 C3 O3 -38.2(4) . . . . ?
C5 C2 C3 O4 142.1(3) . . . . ?
C6 C7 C8 O7 -4.6(4) . . . . ?
C6 C7 C8 O8 174.8(3) . . . . ?
C6 C7 C9 C10 102.1(3) . . . . ?
C6 C7 C10 C9 -107.0(3) . . . . ?
C8 C7 C9 C10 -104.7(3) . . . . ?
C8 C7 C10 C9 103.5(3) . . . . ?
C9 C7 C8 O7 -155.5(3) . . . . ?
C9 C7 C8 O8 23.9(4) . . . . ?
C10 C7 C8 O7 141.5(3) . . . . ?
C10 C7 C8 O8 -39.1(4) . . . . ?
C11 C12 C13 O11 6.4(5) . . . . ?
C11 C12 C13 O12 -175.0(3) . . . . ?
C11 C12 C14 C15 -107.3(3) . . . . ?
C11 C12 C15 C14 101.5(3) . . . . ?
C13 C12 C14 C15 102.9(3) . . . . ?
C13 C12 C15 C14 -106.0(3) . . . . ?
C14 C12 C13 O11 152.7(3) . . . . ?
C14 C12 C13 O12 -28.7(4) . . . . ?
C15 C12 C13 O11 -143.7(3) . . . . ?
C15 C12 C13 O12 34.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT417_nip                 
;
PROBLEM: Short Inter D-H..H-D       H4WA     ..H8WA     .       1.85 Ang.  
RESPONSE: The structure contains a large number of coordinated
and solvate water molecules.
;

_vrf_PLAT420_nip                 
;
PROBLEM: D-H Bond Without Acceptor  O8W      --H8WA  
RESPONSE: This position of the H8WA atom is most suitable
for describing the complex network of H-bonds in this structure.
;

_vrf_PLAT780_nip                 
;
PROBLEM: Coordinates do not Form a Properly Connected Set 
RESPONSE: This structure is polymeric.
;
