#------------------------------------------------------------------------------
#$Date: 2020-09-29 04:21:25 +0300 (Tue, 29 Sep 2020) $
#$Revision: 256817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241318.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241318
loop_
_publ_author_name
'Doroshenko, Iaroslav'
'Böhme, Michael'
'Buchholz, Axel'
'Simonikova, Lucie'
'Plass, Winfried'
'Pinkas, Jiri'
_publ_section_title
;
 Octanuclear nickel phosphonate core forming extended and molecular
 structures
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01055C
_journal_year                    2020
_chemical_formula_sum            'C48 H56 N3 Na Ni4 O19 P3'
_chemical_formula_weight         1329.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-18 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.266(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4760(10)
_cell_length_b                   24.1101(17)
_cell_length_c                   18.3598(13)
_cell_measurement_reflns_used    15395
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     6293.5(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22617
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.432
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       prism
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         11010
_refine_ls_number_restraints     885
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0729
_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)+(0.1000P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8772
_reflns_number_total             11010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01055c2.cif
_cod_data_source_block           0528_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241318
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.890
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.40531(5) 0.59983(3) 0.20662(4) 0.0235(2) Uani 1 1 d . U . . .
Ni2 Ni 0.18958(5) 0.59460(3) 0.13551(4) 0.02025(19) Uani 1 1 d . U . . .
Ni3 Ni 0.09318(5) 0.56262(3) -0.07208(4) 0.02130(19) Uani 1 1 d . U . . .
Ni4 Ni -0.12099(5) 0.54853(3) -0.14134(4) 0.02059(19) Uani 1 1 d . U . . .
P1_1 P 0.31705(10) 0.50236(6) 0.25410(8) 0.0224(3) Uani 1 1 d . U . . .
O1_1 O 0.5140(3) 0.65132(19) 0.2398(2) 0.0274(9) Uani 1 1 d . U . . .
O2_1 O 0.2990(2) 0.54125(16) 0.1812(2) 0.0203(8) Uani 1 1 d . U . . .
O3_1 O 0.3995(3) 0.46405(18) 0.2649(2) 0.0272(9) Uani 1 1 d . U . . .
O4_1 O 0.2272(3) 0.47302(17) 0.2454(2) 0.0246(9) Uani 1 1 d . U . . .
N1_1 N 0.4267(3) 0.5863(2) 0.3225(3) 0.0275(11) Uani 1 1 d . U . . .
C1_1 C 0.3551(4) 0.5514(3) 0.3388(4) 0.0266(12) Uani 1 1 d . U . . .
C2_1 C 0.3940(5) 0.5178(3) 0.4155(4) 0.0344(15) Uani 1 1 d . U . . .
H2A_1 H 0.4135 0.5430 0.4610 0.052 Uiso 1 1 calc R U . . .
H2B_1 H 0.4482 0.4960 0.4171 0.052 Uiso 1 1 calc R U . . .
H2C_1 H 0.3451 0.4927 0.4174 0.052 Uiso 1 1 calc R U . . .
C3_1 C 0.2754(5) 0.5885(3) 0.3365(4) 0.0335(14) Uani 1 1 d . U . . .
H3A_1 H 0.2980 0.6139 0.3818 0.050 Uiso 1 1 calc R U . . .
H3B_1 H 0.2242 0.5657 0.3390 0.050 Uiso 1 1 calc R U . . .
H3C_1 H 0.2523 0.6099 0.2871 0.050 Uiso 1 1 calc R U . . .
C4_1 C 0.4982(4) 0.6033(3) 0.3832(3) 0.0287(13) Uani 1 1 d . U . . .
H4_1 H 0.5012 0.5924 0.4338 0.034 Uiso 1 1 calc R U . . .
C5_1 C 0.5756(4) 0.6382(3) 0.3816(4) 0.0270(12) Uani 1 1 d . U . . .
C6_1 C 0.6523(4) 0.6491(3) 0.4571(4) 0.0275(12) Uani 1 1 d . U . . .
C7_1 C 0.6605(5) 0.6262(3) 0.5300(4) 0.0370(16) Uani 1 1 d . U . . .
H7_1 H 0.6115 0.6028 0.5307 0.044 Uiso 1 1 calc R U . . .
C8_1 C 0.7365(5) 0.6361(3) 0.6010(4) 0.0418(17) Uani 1 1 d . U . . .
H8_1 H 0.7379 0.6206 0.6490 0.050 Uiso 1 1 calc R U . . .
C9_1 C 0.8122(5) 0.6694(3) 0.6011(4) 0.0427(17) Uani 1 1 d . U . . .
H9_1 H 0.8657 0.6754 0.6488 0.051 Uiso 1 1 calc R U . . .
C10_1 C 0.8070(5) 0.6926(3) 0.5319(4) 0.0384(15) Uani 1 1 d . U . . .
H10_1 H 0.8575 0.7150 0.5320 0.046 Uiso 1 1 calc R U . . .
C11_1 C 0.7277(4) 0.6840(3) 0.4594(4) 0.0294(13) Uani 1 1 d . U . . .
C12_1 C 0.7238(4) 0.7094(3) 0.3882(4) 0.0321(14) Uani 1 1 d . U . . .
H12_1 H 0.7719 0.7345 0.3902 0.039 Uiso 1 1 calc R U . . .
C13_1 C 0.6521(4) 0.6982(3) 0.3170(4) 0.0299(13) Uani 1 1 d . U . . .
H13_1 H 0.6518 0.7151 0.2702 0.036 Uiso 1 1 calc R U . . .
C14_1 C 0.5775(4) 0.6614(3) 0.3120(4) 0.0266(12) Uani 1 1 d . U . . .
P1_2 P 0.28458(10) 0.61487(7) 0.01672(9) 0.0229(3) Uani 1 1 d . U . . .
O1_2 O -0.0099(3) 0.54962(18) -0.1777(2) 0.0243(9) Uani 1 1 d . U . . .
O2_2 O 0.3785(3) 0.61522(18) 0.0875(2) 0.0253(9) Uani 1 1 d . U . . .
O3_2 O 0.2546(3) 0.67218(18) -0.0193(2) 0.0274(9) Uani 1 1 d . U . . .
O4_2 O 0.2029(3) 0.58701(17) 0.0328(2) 0.0237(8) Uani 1 1 d . U . . .
N1_2 N 0.1951(3) 0.5519(2) -0.1113(3) 0.0221(10) Uani 1 1 d . U . . .
C1_2 C 0.2941(4) 0.5689(3) -0.0606(3) 0.0268(12) Uani 1 1 d . U . . .
C2_2 C 0.3510(4) 0.5164(3) -0.0220(4) 0.0348(15) Uani 1 1 d . U . . .
H2A_2 H 0.3224 0.4983 0.0108 0.052 Uiso 1 1 calc R U . . .
H2B_2 H 0.4159 0.5269 0.0112 0.052 Uiso 1 1 calc R U . . .
H2C_2 H 0.3509 0.4908 -0.0635 0.052 Uiso 1 1 calc R U . . .
C3_2 C 0.3424(4) 0.6003(3) -0.1067(4) 0.0327(14) Uani 1 1 d . U . . .
H3A_2 H 0.3523 0.5751 -0.1446 0.049 Uiso 1 1 calc R U . . .
H3B_2 H 0.4032 0.6145 -0.0696 0.049 Uiso 1 1 calc R U . . .
H3C_2 H 0.3026 0.6313 -0.1354 0.049 Uiso 1 1 calc R U . . .
C4_2 C 0.1802(4) 0.5262(3) -0.1765(3) 0.0254(12) Uani 1 1 d . U . . .
H4_2 H 0.2340 0.5177 -0.1873 0.030 Uiso 1 1 calc R U . . .
C5_2 C 0.0903(4) 0.5086(2) -0.2354(3) 0.0228(11) Uani 1 1 d . U . . .
C6_2 C 0.0933(4) 0.4759(3) -0.3016(4) 0.0280(12) Uani 1 1 d . U . . .
C7_2 C 0.1743(5) 0.4480(3) -0.2994(4) 0.0346(14) Uani 1 1 d . U . . .
H7_2 H 0.2296 0.4489 -0.2520 0.042 Uiso 1 1 calc R U . . .
C8_2 C 0.1758(5) 0.4201(3) -0.3629(4) 0.0368(15) Uani 1 1 d . U . . .
H8_2 H 0.2321 0.4021 -0.3591 0.044 Uiso 1 1 calc R U . . .
C9_2 C 0.0941(5) 0.4170(3) -0.4359(4) 0.0402(16) Uani 1 1 d . U . . .
H9_2 H 0.0963 0.3986 -0.4808 0.048 Uiso 1 1 calc R U . . .
C10_2 C 0.0134(5) 0.4412(3) -0.4388(4) 0.0359(14) Uani 1 1 d . U . . .
H10_2 H -0.0421 0.4383 -0.4858 0.043 Uiso 1 1 calc R U . . .
C11_2 C 0.0104(4) 0.4708(3) -0.3731(4) 0.0299(13) Uani 1 1 d . U . . .
C12_2 C -0.0745(4) 0.4957(3) -0.3753(3) 0.0303(13) Uani 1 1 d . U . . .
H12_2 H -0.1296 0.4940 -0.4229 0.036 Uiso 1 1 calc R U . . .
C13_2 C -0.0782(4) 0.5213(3) -0.3119(3) 0.0283(13) Uani 1 1 d . U . . .
H13_2 H -0.1363 0.5368 -0.3158 0.034 Uiso 1 1 calc R U . . .
C14_2 C 0.0021(4) 0.5265(3) -0.2382(4) 0.0258(12) Uani 1 1 d . U . . .
P1_3 P -0.00688(10) 0.55834(6) 0.05345(9) 0.0201(3) Uani 1 1 d . U . . .
O1_3 O 0.2860(3) 0.65217(17) 0.1854(2) 0.0241(8) Uani 1 1 d . U . . .
O2_3 O 0.0899(2) 0.53378(16) 0.1072(2) 0.0190(8) Uani 1 1 d . U . . .
O3_3 O -0.0900(3) 0.52438(17) 0.0519(2) 0.0216(8) Uani 1 1 d . U . . .
O4_3 O -0.0127(3) 0.57073(17) -0.0305(2) 0.0223(8) Uani 1 1 d . U . . .
N1_3 N 0.0870(3) 0.6492(2) 0.1205(3) 0.0209(9) Uani 1 1 d . U . . .
C1_3 C -0.0083(4) 0.6255(3) 0.1016(3) 0.0242(12) Uani 1 1 d . U . . .
C2_3 C -0.0185(4) 0.6157(3) 0.1799(4) 0.0289(13) Uani 1 1 d . U . . .
H2A_3 H 0.0340 0.5930 0.2148 0.043 Uiso 1 1 calc R U . . .
H2B_3 H -0.0779 0.5964 0.1698 0.043 Uiso 1 1 calc R U . . .
H2C_3 H -0.0183 0.6515 0.2054 0.043 Uiso 1 1 calc R U . . .
C3_3 C -0.0893(4) 0.6619(3) 0.0457(4) 0.0311(14) Uani 1 1 d . U . . .
H3A_3 H -0.0969 0.6944 0.0748 0.047 Uiso 1 1 calc R U . . .
H3B_3 H -0.1478 0.6404 0.0260 0.047 Uiso 1 1 calc R U . . .
H3C_3 H -0.0748 0.6742 0.0009 0.047 Uiso 1 1 calc R U . . .
C4_3 C 0.0983(4) 0.7023(3) 0.1304(3) 0.0248(12) Uani 1 1 d . U . . .
H4_3 H 0.0427 0.7235 0.1187 0.030 Uiso 1 1 calc R U . . .
C5_3 C 0.1855(4) 0.7331(3) 0.1572(3) 0.0252(12) Uani 1 1 d . U . . .
C6_3 C 0.1805(4) 0.7931(3) 0.1549(4) 0.0299(13) Uani 1 1 d . U . . .
C7_3 C 0.0962(5) 0.8237(3) 0.1306(4) 0.0310(13) Uani 1 1 d . U . . .
H7_3 H 0.0382 0.8044 0.1159 0.037 Uiso 1 1 calc R U . . .
C8_3 C 0.0954(5) 0.8803(3) 0.1276(4) 0.0344(14) Uani 1 1 d . U . . .
H8_3 H 0.0372 0.8995 0.1117 0.041 Uiso 1 1 calc R U . . .
C9_3 C 0.1797(5) 0.9109(3) 0.1479(5) 0.0421(16) Uani 1 1 d . U . . .
H9_3 H 0.1787 0.9502 0.1441 0.051 Uiso 1 1 calc R U . . .
C10_3 C 0.2616(5) 0.8827(3) 0.1727(4) 0.0374(15) Uani 1 1 d . U . . .
H10_3 H 0.3186 0.9029 0.1866 0.045 Uiso 1 1 calc R U . . .
C11_3 C 0.2656(5) 0.8247(3) 0.1787(4) 0.0329(14) Uani 1 1 d . U . . .
C12_3 C 0.3533(5) 0.7957(3) 0.2063(4) 0.0401(16) Uani 1 1 d . U . . .
H12_3 H 0.4102 0.8163 0.2229 0.048 Uiso 1 1 calc R U . . .
C13_3 C 0.3571(5) 0.7401(3) 0.2093(4) 0.0362(15) Uani 1 1 d . U . . .
H13_3 H 0.4169 0.7225 0.2299 0.043 Uiso 1 1 calc R U . . .
C14_3 C 0.2753(4) 0.7065(3) 0.1830(3) 0.0250(12) Uani 1 1 d . U . . .
O16A O 0.4922(3) 0.5318(2) 0.2079(3) 0.0442(12) Uani 1 1 d . U . . .
C16A C 0.5803(8) 0.5294(5) 0.2222(14) 0.157(9) Uani 1 1 d . U . . .
H16A H 0.5953 0.5569 0.1896 0.236 Uiso 1 1 calc R U . . .
H16B H 0.5958 0.4922 0.2095 0.236 Uiso 1 1 calc R U . . .
H16C H 0.6170 0.5372 0.2784 0.236 Uiso 1 1 calc R U . . .
O16C O 0.0778(3) 0.6497(2) -0.1077(2) 0.0299(9) Uani 1 1 d . U . . .
C16C C 0.0657(5) 0.6617(3) -0.1872(4) 0.0338(14) Uani 1 1 d . U . . .
H16D H 0.1091 0.6389 -0.2015 0.051 Uiso 1 1 calc R U . . .
H16E H 0.0790 0.7011 -0.1916 0.051 Uiso 1 1 calc R U . . .
H16F H 0.0009 0.6534 -0.2232 0.051 Uiso 1 1 calc R U . . .
O1D O -0.1490(3) 0.63049(19) -0.1727(3) 0.0334(10) Uani 1 1 d . U . . .
C1D C -0.2324(8) 0.6552(5) -0.1880(8) 0.087(3) Uani 1 1 d . U . . .
H1D1 H -0.2318 0.6857 -0.2239 0.105 Uiso 1 1 calc R U . . .
H1D2 H -0.2212 0.6736 -0.1368 0.105 Uiso 1 1 calc R U . . .
O2D O -0.2189(3) 0.54797(17) -0.0865(2) 0.0232(8) Uani 1 1 d . U . . .
Na1 Na 0.4962(2) 0.68560(15) 0.11326(17) 0.0530(8) Uani 1 1 d . U . . .
O95 O 0.4070(5) 0.7314(3) -0.0029(4) 0.082(2) Uani 1 1 d . U . . .
C95 C 0.4160(9) 0.7554(4) -0.0691(6) 0.077(3) Uani 1 1 d . U . . .
H95A H 0.4606 0.7863 -0.0519 0.115 Uiso 1 1 calc R U . . .
H95B H 0.3546 0.7691 -0.1058 0.115 Uiso 1 1 calc R U . . .
H95C H 0.4390 0.7275 -0.0960 0.115 Uiso 1 1 calc R U . . .
O99 O 0.5503(11) 0.7869(8) 0.1554(12) 0.048(4) Uani 0.341(14) 1 d . U P A 1
O97 O 0.6337(15) 0.6968(9) 0.1159(15) 0.080(6) Uani 0.341(14) 1 d . U P A 1
C97 C 0.709(2) 0.6393(13) 0.1295(18) 0.054(6) Uani 0.341(14) 1 d . U P A 1
H97A H 0.7691 0.6518 0.1293 0.081 Uiso 0.341(14) 1 calc R U P A 1
H97B H 0.7197 0.6216 0.1804 0.081 Uiso 0.341(14) 1 calc R U P A 1
H97C H 0.6797 0.6127 0.0865 0.081 Uiso 0.341(14) 1 calc R U P A 1
O98 O 0.5964(9) 0.7668(5) 0.1426(6) 0.070(4) Uani 0.659(14) 1 d . U P A -1
O96 O 0.6193(7) 0.6396(5) 0.0772(6) 0.064(3) Uani 0.659(14) 1 d . U P A -1
C96 C 0.710(2) 0.6670(17) 0.111(3) 0.19(2) Uani 0.659(14) 1 d . U P A -1
H96A H 0.7551 0.6471 0.0945 0.288 Uiso 0.659(14) 1 calc R U P A -1
H96B H 0.7039 0.7053 0.0915 0.288 Uiso 0.659(14) 1 calc R U P A -1
H96C H 0.7331 0.6670 0.1687 0.288 Uiso 0.659(14) 1 calc R U P A -1
C2D C -0.3456(7) 0.6403(6) -0.2208(9) 0.095(4) Uani 1 1 d . U . . .
H2D1 H -0.3812 0.6741 -0.2216 0.143 Uiso 1 1 calc R U . . .
H2D2 H -0.3667 0.6251 -0.2746 0.143 Uiso 1 1 calc R U . . .
H2D3 H -0.3560 0.6128 -0.1858 0.143 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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_1 Ni1 N1_1 90.65(18) . . ?
O1_1 Ni1 O2_1 174.52(16) . . ?
N1_1 Ni1 O2_1 85.07(18) . . ?
O1_1 Ni1 O2_2 90.23(16) . . ?
N1_1 Ni1 O2_2 177.77(19) . . ?
O2_1 Ni1 O2_2 94.17(15) . . ?
O1_1 Ni1 O16A 91.35(19) . . ?
N1_1 Ni1 O16A 91.3(2) . . ?
O2_1 Ni1 O16A 85.34(18) . . ?
O2_2 Ni1 O16A 90.71(19) . . ?
O1_1 Ni1 O1_3 104.64(17) . . ?
N1_1 Ni1 O1_3 93.27(18) . . ?
O2_1 Ni1 O1_3 79.07(15) . . ?
O2_2 Ni1 O1_3 84.52(16) . . ?
O16A Ni1 O1_3 163.29(18) . . ?
O1_1 Ni1 Na1 44.76(13) . . ?
N1_1 Ni1 Na1 134.93(15) . . ?
O2_1 Ni1 Na1 139.85(12) . . ?
O2_2 Ni1 Na1 45.72(12) . . ?
O16A Ni1 Na1 95.25(15) . . ?
O1_3 Ni1 Na1 92.85(13) . . ?
O1_3 Ni2 O4_2 99.36(17) . . ?
O1_3 Ni2 N1_3 90.87(18) . . ?
O4_2 Ni2 N1_3 107.77(18) . . ?
O1_3 Ni2 O2_1 84.22(16) . . ?
O4_2 Ni2 O2_1 87.19(16) . . ?
N1_3 Ni2 O2_1 164.86(18) . . ?
O1_3 Ni2 O2_3 167.94(16) . . ?
O4_2 Ni2 O2_3 92.50(16) . . ?
N1_3 Ni2 O2_3 87.62(17) . . ?
O2_1 Ni2 O2_3 94.20(15) . . ?
O1_2 Ni3 N1_2 94.10(18) . . ?
O1_2 Ni3 O4_3 85.83(15) . . ?
N1_2 Ni3 O4_3 177.95(19) . . ?
O1_2 Ni3 O4_2 172.15(17) . . ?
N1_2 Ni3 O4_2 84.20(17) . . ?
O4_3 Ni3 O4_2 96.14(15) . . ?
O1_2 Ni3 O3_3 87.12(16) . 3_565 ?
N1_2 Ni3 O3_3 90.66(18) . 3_565 ?
O4_3 Ni3 O3_3 87.29(16) . 3_565 ?
O4_2 Ni3 O3_3 100.54(15) . 3_565 ?
O1_2 Ni3 O16C 84.77(17) . . ?
N1_2 Ni3 O16C 91.38(18) . . ?
O4_3 Ni3 O16C 90.65(16) . . ?
O4_2 Ni3 O16C 87.61(16) . . ?
O3_3 Ni3 O16C 171.76(15) 3_565 . ?
O4_1 Ni4 O1D 88.85(17) 3_565 . ?
O4_1 Ni4 O1_2 99.53(16) 3_565 . ?
O1D Ni4 O1_2 90.44(18) . . ?
O4_1 Ni4 O2_3 92.52(16) 3_565 3_565 ?
O1D Ni4 O2_3 178.62(17) . 3_565 ?
O1_2 Ni4 O2_3 89.23(16) . 3_565 ?
O4_1 Ni4 O2D 88.88(15) 3_565 . ?
O1D Ni4 O2D 91.58(18) . . ?
O1_2 Ni4 O2D 171.39(15) . . ?
O2_3 Ni4 O2D 88.55(15) 3_565 . ?
O4_1 Ni4 O4_3 178.19(16) 3_565 . ?
O1D Ni4 O4_3 91.44(17) . . ?
O1_2 Ni4 O4_3 82.25(15) . . ?
O2_3 Ni4 O4_3 87.19(15) 3_565 . ?
O2D Ni4 O4_3 89.33(15) . . ?
O4_1 P1_1 O3_1 114.7(2) . . ?
O4_1 P1_1 O2_1 110.1(2) . . ?
O3_1 P1_1 O2_1 109.3(2) . . ?
O4_1 P1_1 C1_1 111.2(3) . . ?
O3_1 P1_1 C1_1 107.8(3) . . ?
O2_1 P1_1 C1_1 103.1(3) . . ?
C14_1 O1_1 Ni1 128.8(4) . . ?
C14_1 O1_1 Na1 132.0(4) . . ?
Ni1 O1_1 Na1 99.26(17) . . ?
P1_1 O2_1 Ni2 124.8(2) . . ?
P1_1 O2_1 Ni1 110.89(19) . . ?
Ni2 O2_1 Ni1 96.88(17) . . ?
P1_1 O4_1 Ni4 126.0(2) . 3_565 ?
C4_1 N1_1 C1_1 116.8(5) . . ?
C4_1 N1_1 Ni1 125.4(4) . . ?
C1_1 N1_1 Ni1 117.7(4) . . ?
C3_1 C1_1 N1_1 108.6(5) . . ?
C3_1 C1_1 C2_1 111.1(6) . . ?
N1_1 C1_1 C2_1 115.2(5) . . ?
C3_1 C1_1 P1_1 111.6(4) . . ?
N1_1 C1_1 P1_1 101.7(4) . . ?
C2_1 C1_1 P1_1 108.3(5) . . ?
N1_1 C4_1 C5_1 126.3(6) . . ?
C14_1 C5_1 C6_1 119.7(5) . . ?
C14_1 C5_1 C4_1 123.6(5) . . ?
C6_1 C5_1 C4_1 116.7(5) . . ?
C7_1 C6_1 C11_1 116.0(6) . . ?
C7_1 C6_1 C5_1 124.9(6) . . ?
C11_1 C6_1 C5_1 119.1(6) . . ?
C8_1 C7_1 C6_1 123.5(7) . . ?
C7_1 C8_1 C9_1 119.3(7) . . ?
C10_1 C9_1 C8_1 119.2(6) . . ?
C9_1 C10_1 C11_1 121.6(6) . . ?
C12_1 C11_1 C6_1 119.4(5) . . ?
C12_1 C11_1 C10_1 120.2(6) . . ?
C6_1 C11_1 C10_1 120.4(6) . . ?
C13_1 C12_1 C11_1 121.2(6) . . ?
C12_1 C13_1 C14_1 120.9(6) . . ?
O1_1 C14_1 C5_1 124.3(6) . . ?
O1_1 C14_1 C13_1 116.1(6) . . ?
C5_1 C14_1 C13_1 119.6(5) . . ?
O2_2 P1_2 O3_2 113.0(2) . . ?
O2_2 P1_2 O4_2 114.4(2) . . ?
O3_2 P1_2 O4_2 110.0(2) . . ?
O2_2 P1_2 C1_2 108.7(3) . . ?
O3_2 P1_2 C1_2 108.3(3) . . ?
O4_2 P1_2 C1_2 101.8(2) . . ?
C14_2 O1_2 Ni3 124.1(4) . . ?
C14_2 O1_2 Ni4 132.5(4) . . ?
Ni3 O1_2 Ni4 97.78(17) . . ?
P1_2 O2_2 Ni1 128.4(2) . . ?
P1_2 O2_2 Na1 124.6(2) . . ?
Ni1 O2_2 Na1 95.62(16) . . ?
P1_2 O4_2 Ni2 122.4(2) . . ?
P1_2 O4_2 Ni3 111.8(2) . . ?
Ni2 O4_2 Ni3 123.5(2) . . ?
C4_2 N1_2 C1_2 118.2(5) . . ?
C4_2 N1_2 Ni3 121.5(4) . . ?
C1_2 N1_2 Ni3 120.0(4) . . ?
N1_2 C1_2 C3_2 113.2(5) . . ?
N1_2 C1_2 C2_2 108.6(5) . . ?
C3_2 C1_2 C2_2 110.1(5) . . ?
N1_2 C1_2 P1_2 105.5(4) . . ?
C3_2 C1_2 P1_2 109.3(4) . . ?
C2_2 C1_2 P1_2 110.0(4) . . ?
N1_2 C4_2 C5_2 127.0(6) . . ?
C14_2 C5_2 C4_2 124.6(6) . . ?
C14_2 C5_2 C6_2 118.7(5) . . ?
C4_2 C5_2 C6_2 116.1(5) . . ?
C7_2 C6_2 C11_2 116.7(6) . . ?
C7_2 C6_2 C5_2 123.5(6) . . ?
C11_2 C6_2 C5_2 119.7(6) . . ?
C8_2 C7_2 C6_2 122.0(6) . . ?
C7_2 C8_2 C9_2 121.4(7) . . ?
C10_2 C9_2 C8_2 118.1(7) . . ?
C9_2 C10_2 C11_2 121.4(6) . . ?
C10_2 C11_2 C12_2 121.6(6) . . ?
C10_2 C11_2 C6_2 120.3(6) . . ?
C12_2 C11_2 C6_2 118.1(6) . . ?
C13_2 C12_2 C11_2 121.5(6) . . ?
C12_2 C13_2 C14_2 122.8(6) . . ?
O1_2 C14_2 C5_2 123.6(5) . . ?
O1_2 C14_2 C13_2 118.1(5) . . ?
C5_2 C14_2 C13_2 118.2(6) . . ?
O3_3 P1_3 O4_3 111.9(2) . . ?
O3_3 P1_3 O2_3 113.9(2) . . ?
O4_3 P1_3 O2_3 111.9(2) . . ?
O3_3 P1_3 C1_3 108.2(3) . . ?
O4_3 P1_3 C1_3 107.6(3) . . ?
O2_3 P1_3 C1_3 102.7(2) . . ?
C14_3 O1_3 Ni2 128.2(4) . . ?
C14_3 O1_3 Ni1 132.8(4) . . ?
Ni2 O1_3 Ni1 96.28(18) . . ?
P1_3 O2_3 Ni2 109.3(2) . . ?
P1_3 O2_3 Ni4 127.4(2) . 3_565 ?
Ni2 O2_3 Ni4 123.18(18) . 3_565 ?
P1_3 O3_3 Ni3 127.3(2) . 3_565 ?
P1_3 O4_3 Ni3 127.5(2) . . ?
P1_3 O4_3 Ni4 128.4(2) . . ?
Ni3 O4_3 Ni4 93.61(16) . . ?
C4_3 N1_3 C1_3 118.6(5) . . ?
C4_3 N1_3 Ni2 125.2(4) . . ?
C1_3 N1_3 Ni2 116.1(4) . . ?
N1_3 C1_3 C2_3 107.6(5) . . ?
N1_3 C1_3 C3_3 114.0(5) . . ?
C2_3 C1_3 C3_3 110.8(5) . . ?
N1_3 C1_3 P1_3 104.5(4) . . ?
C2_3 C1_3 P1_3 109.9(4) . . ?
C3_3 C1_3 P1_3 109.9(4) . . ?
N1_3 C4_3 C5_3 127.7(5) . . ?
C14_3 C5_3 C4_3 122.5(6) . . ?
C14_3 C5_3 C6_3 119.3(5) . . ?
C4_3 C5_3 C6_3 118.1(5) . . ?
C7_3 C6_3 C11_3 116.2(6) . . ?
C7_3 C6_3 C5_3 124.3(6) . . ?
C11_3 C6_3 C5_3 119.5(6) . . ?
C8_3 C7_3 C6_3 121.9(6) . . ?
C7_3 C8_3 C9_3 121.1(7) . . ?
C10_3 C9_3 C8_3 118.2(6) . . ?
C9_3 C10_3 C11_3 122.3(7) . . ?
C10_3 C11_3 C12_3 121.5(6) . . ?
C10_3 C11_3 C6_3 120.1(6) . . ?
C12_3 C11_3 C6_3 118.4(6) . . ?
C13_3 C12_3 C11_3 121.6(6) . . ?
C12_3 C13_3 C14_3 122.5(6) . . ?
O1_3 C14_3 C13_3 118.1(6) . . ?
O1_3 C14_3 C5_3 123.3(5) . . ?
C13_3 C14_3 C5_3 118.5(6) . . ?
C16A O16A Ni1 131.0(7) . . ?
C16C O16C Ni3 117.2(4) . . ?
C1D O1D Ni4 124.2(6) . . ?
O1D C1D C2D 140.4(11) . . ?
O97 Na1 O95 100.9(7) . . ?
O97 Na1 O1_1 107.0(7) . . ?
O95 Na1 O1_1 149.7(3) . . ?
O97 Na1 O2_2 140.4(7) . . ?
O95 Na1 O2_2 91.4(2) . . ?
O1_1 Na1 O2_2 74.46(16) . . ?
O97 Na1 O98 49.1(7) . . ?
O95 Na1 O98 85.2(3) . . ?
O1_1 Na1 O98 104.3(3) . . ?
O2_2 Na1 O98 170.5(5) . . ?
O97 Na1 O96 37.4(7) . . ?
O95 Na1 O96 102.0(3) . . ?
O1_1 Na1 O96 107.3(3) . . ?
O2_2 Na1 O96 103.5(3) . . ?
O98 Na1 O96 86.0(5) . . ?
O97 Na1 O99 70.8(8) . . ?
O95 Na1 O99 80.3(4) . . ?
O1_1 Na1 O99 97.8(5) . . ?
O2_2 Na1 O99 148.7(5) . . ?
O98 Na1 O99 21.8(4) . . ?
O96 Na1 O99 107.8(5) . . ?
O97 Na1 Ni1 133.6(6) . . ?
O95 Na1 Ni1 123.42(19) . . ?
O1_1 Na1 Ni1 35.99(11) . . ?
O2_2 Na1 Ni1 38.66(11) . . ?
O98 Na1 Ni1 138.6(3) . . ?
O96 Na1 Ni1 112.4(3) . . ?
O99 Na1 Ni1 125.6(5) . . ?
C95 O95 Na1 140.2(7) . . ?
O98 O99 Na1 68.7(12) . . ?
C96 O97 O96 58.9(16) . . ?
C96 O97 C97 25(2) . . ?
O96 O97 C97 47.3(11) . . ?
C96 O97 Na1 142(2) . . ?
O96 O97 Na1 85.0(10) . . ?
C97 O97 Na1 120.1(14) . . ?
C96 C97 O96 83(4) . . ?
C96 C97 O97 51(4) . . ?
O96 C97 O97 57.1(15) . . ?
O99 O98 Na1 89.5(13) . . ?
C97 O96 C96 31(2) . . ?
C97 O96 O97 75.6(17) . . ?
C96 O96 O97 56.9(15) . . ?
C97 O96 Na1 119.5(16) . . ?
C96 O96 Na1 113.4(14) . . ?
O97 O96 Na1 57.6(8) . . ?
C97 C96 O97 104(5) . . ?
C97 C96 O96 66(3) . . ?
O97 C96 O96 64.2(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1_1 1.983(4) . ?
Ni1 N1_1 2.045(5) . ?
Ni1 O2_1 2.077(4) . ?
Ni1 O2_2 2.091(4) . ?
Ni1 O16A 2.115(5) . ?
Ni1 O1_3 2.141(4) . ?
Ni1 Na1 3.332(3) . ?
Ni2 O1_3 1.978(4) . ?
Ni2 O4_2 1.984(4) . ?
Ni2 N1_3 1.996(5) . ?
Ni2 O2_1 2.026(4) . ?
Ni2 O2_3 2.041(4) . ?
Ni3 O1_2 1.991(4) . ?
Ni3 N1_2 1.993(5) . ?
Ni3 O4_3 2.072(4) . ?
Ni3 O4_2 2.087(4) . ?
Ni3 O3_3 2.134(4) 3_565 ?
Ni3 O16C 2.185(5) . ?
Ni4 O4_1 2.034(4) 3_565 ?
Ni4 O1D 2.056(5) . ?
Ni4 O1_2 2.076(4) . ?
Ni4 O2_3 2.079(4) 3_565 ?
Ni4 O2D 2.125(4) . ?
Ni4 O4_3 2.131(4) . ?
P1_1 O4_1 1.511(4) . ?
P1_1 O3_1 1.523(4) . ?
P1_1 O2_1 1.567(4) . ?
P1_1 C1_1 1.855(6) . ?
O1_1 C14_1 1.323(7) . ?
O1_1 Na1 2.377(5) . ?
O4_1 Ni4 2.034(4) 3_565 ?
N1_1 C4_1 1.289(8) . ?
N1_1 C1_1 1.513(8) . ?
C1_1 C3_1 1.510(9) . ?
C1_1 C2_1 1.526(9) . ?
C4_1 C5_1 1.473(8) . ?
C5_1 C14_1 1.406(9) . ?
C5_1 C6_1 1.449(8) . ?
C6_1 C7_1 1.405(9) . ?
C6_1 C11_1 1.425(9) . ?
C7_1 C8_1 1.389(9) . ?
C8_1 C9_1 1.419(10) . ?
C9_1 C10_1 1.361(11) . ?
C10_1 C11_1 1.426(9) . ?
C11_1 C12_1 1.423(9) . ?
C12_1 C13_1 1.366(9) . ?
C13_1 C14_1 1.430(9) . ?
P1_2 O2_2 1.519(4) . ?
P1_2 O3_2 1.523(4) . ?
P1_2 O4_2 1.560(4) . ?
P1_2 C1_2 1.854(6) . ?
O1_2 C14_2 1.319(8) . ?
O2_2 Na1 2.397(5) . ?
N1_2 C4_2 1.286(8) . ?
N1_2 C1_2 1.502(7) . ?
C1_2 C3_2 1.532(9) . ?
C1_2 C2_2 1.543(9) . ?
C4_2 C5_2 1.447(8) . ?
C5_2 C14_2 1.413(8) . ?
C5_2 C6_2 1.464(9) . ?
C6_2 C7_2 1.410(9) . ?
C6_2 C11_2 1.433(9) . ?
C7_2 C8_2 1.355(10) . ?
C8_2 C9_2 1.435(10) . ?
C9_2 C10_2 1.361(10) . ?
C10_2 C11_2 1.417(10) . ?
C11_2 C12_2 1.430(9) . ?
C12_2 C13_2 1.340(9) . ?
C13_2 C14_2 1.436(8) . ?
P1_3 O3_3 1.515(4) . ?
P1_3 O4_3 1.538(4) . ?
P1_3 O2_3 1.549(4) . ?
P1_3 C1_3 1.849(6) . ?
O1_3 C14_3 1.320(8) . ?
O2_3 Ni4 2.079(4) 3_565 ?
O3_3 Ni3 2.134(4) 3_565 ?
N1_3 C4_3 1.296(8) . ?
N1_3 C1_3 1.488(7) . ?
C1_3 C2_3 1.525(8) . ?
C1_3 C3_3 1.544(8) . ?
C4_3 C5_3 1.446(8) . ?
C5_3 C14_3 1.431(8) . ?
C5_3 C6_3 1.447(9) . ?
C6_3 C7_3 1.410(9) . ?
C6_3 C11_3 1.433(9) . ?
C7_3 C8_3 1.366(10) . ?
C8_3 C9_3 1.415(10) . ?
C9_3 C10_3 1.349(11) . ?
C10_3 C11_3 1.401(10) . ?
C11_3 C12_3 1.429(10) . ?
C12_3 C13_3 1.343(10) . ?
C13_3 C14_3 1.417(8) . ?
O16A C16A 1.284(11) . ?
O16C C16C 1.425(8) . ?
O1D C1D 1.346(12) . ?
C1D C2D 1.651(16) . ?
Na1 O97 2.13(2) . ?
Na1 O95 2.312(7) . ?
Na1 O98 2.422(10) . ?
Na1 O96 2.508(11) . ?
Na1 O99 2.598(19) . ?
O95 C95 1.403(12) . ?
O99 O98 0.964(18) . ?
O97 C96 1.42(4) . ?
O97 O96 1.53(3) . ?
O97 C97 1.76(4) . ?
C97 C96 0.76(6) . ?
C97 O96 1.34(3) . ?
O96 C96 1.45(3) . ?
