#------------------------------------------------------------------------------
#$Date: 2020-09-29 04:21:25 +0300 (Tue, 29 Sep 2020) $
#$Revision: 256817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241319.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_7241319
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            'C69 H87 Br6 N6 Na2 Ni8 O36 P6'
_chemical_formula_weight         2757.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                96.8765(16)
_cell_angle_beta                 90.3808(17)
_cell_angle_gamma                104.564(2)
_cell_formula_units_Z            2
_cell_length_a                   14.5663(10)
_cell_length_b                   18.8563(13)
_cell_length_c                   20.5672(14)
_cell_measurement_reflns_used    11504
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     5424.3(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0668
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33872
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.407
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    3.738
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2754
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.462
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         19059
_refine_ls_number_restraints     1377
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1200P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13973
_reflns_number_total             19059
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01055c2.cif
_cod_data_source_block           0524_sq
_cod_database_code               7241319
_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   0.553
_shelx_estimated_absorpt_t_max   0.835
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ni1A Ni -0.81557(5) 1.26711(4) 0.34010(4) 0.03201(19) Uani 1 1 d . U . . .
Ni2A Ni -0.82655(5) 1.16355(4) 0.44575(4) 0.02943(19) Uani 1 1 d . U . . .
Ni3A Ni -0.95530(5) 0.86522(4) 0.46883(4) 0.0322(2) Uani 1 1 d . U . . .
Ni4A Ni -0.93950(5) 0.97986(4) 0.37227(4) 0.03141(19) Uani 1 1 d . U . . .
Ni1B Ni -0.25136(5) 0.24538(4) 0.15130(4) 0.03170(19) Uani 1 1 d . U . . .
Ni2B Ni -0.21360(5) 0.37799(4) 0.07149(4) 0.02710(18) Uani 1 1 d . U . . .
Ni3B Ni 0.06134(5) 0.64239(4) 0.06435(4) 0.02757(18) Uani 1 1 d . U . . .
Ni4B Ni 0.00294(5) 0.50483(4) 0.13577(4) 0.02702(18) Uani 1 1 d . U . . .
Na1A Na -0.94026(19) 1.37183(18) 0.32383(16) 0.0549(8) Uani 1 1 d . U . . .
Na1B Na -0.3201(3) 0.0772(2) 0.0681(2) 0.0794(11) Uani 1 1 d . U . . .
P1A_1 P -0.83526(10) 1.10684(9) 0.29177(8) 0.0317(4) Uani 1 1 d . U . . .
Br1A_1 Br -0.46750(4) 1.51063(4) 0.14554(4) 0.04062(17) Uani 1 1 d . U . . .
O1A_1 O -0.7761(3) 1.3704(2) 0.3207(2) 0.0354(10) Uani 1 1 d . U . . .
O2A_1 O -0.8643(3) 1.1567(2) 0.3499(2) 0.0293(8) Uani 1 1 d . U . . .
O3A_1 O -0.8907(3) 1.1114(3) 0.2302(2) 0.0407(10) Uani 1 1 d . U . . .
O4A_1 O -0.8432(3) 1.0306(2) 0.3097(2) 0.0342(9) Uani 1 1 d . U . . .
N1A_1 N -0.7122(3) 1.2347(3) 0.2850(3) 0.0321(11) Uani 1 1 d . U . . .
C1A_1 C -0.7088(4) 1.1546(4) 0.2822(4) 0.0382(14) Uani 1 1 d . U . . .
C2A_1 C -0.6756(5) 1.1225(4) 0.2173(4) 0.0448(16) Uani 1 1 d . U . . .
H2A1_1 H -0.6077 1.1447 0.2134 0.067 Uiso 1 1 calc R U . . .
H2A2_1 H -0.7113 1.1333 0.1808 0.067 Uiso 1 1 calc R U . . .
H2A3_1 H -0.6865 1.0689 0.2162 0.067 Uiso 1 1 calc R U . . .
C3A_1 C -0.6490(4) 1.1471(4) 0.3395(4) 0.0457(16) Uani 1 1 d . U . . .
H3A1_1 H -0.5842 1.1774 0.3366 0.069 Uiso 1 1 calc R U . . .
H3A2_1 H -0.6479 1.0952 0.3389 0.069 Uiso 1 1 calc R U . . .
H3A3_1 H -0.6759 1.1636 0.3803 0.069 Uiso 1 1 calc R U . . .
C4A_1 C -0.6513(4) 1.2767(4) 0.2519(3) 0.0371(14) Uani 1 1 d . U . . .
H4A_1 H -0.6070 1.2561 0.2275 0.045 Uiso 1 1 calc R U . . .
C5A_1 C -0.6474(4) 1.3568(4) 0.2501(3) 0.0360(14) Uani 1 1 d . U . . .
C6A_1 C -0.5752(4) 1.3905(4) 0.2079(3) 0.0361(13) Uani 1 1 d . U . . .
H6A_1 H -0.5347 1.3633 0.1866 0.043 Uiso 1 1 calc R U . . .
C7A_1 C -0.5665(4) 1.4631(4) 0.1992(3) 0.0348(14) Uani 1 1 d . U . . .
C8A_1 C -0.6263(4) 1.5025(4) 0.2277(3) 0.0373(14) Uani 1 1 d . U . . .
H8A_1 H -0.6194 1.5522 0.2200 0.045 Uiso 1 1 calc R U . . .
C9A_1 C -0.6962(5) 1.4700(4) 0.2673(4) 0.0418(15) Uani 1 1 d . U . . .
H9A_1 H -0.7375 1.4977 0.2866 0.050 Uiso 1 1 calc R U . . .
C10A_1 C -0.7080(4) 1.3960(4) 0.2800(3) 0.0327(13) Uani 1 1 d . U . . .
P1A_2 P -1.03408(11) 0.73569(9) 0.54298(9) 0.0356(4) Uani 1 1 d . U . . .
Br1A_2 Br -0.51017(5) 0.81967(5) 0.31308(5) 0.0595(2) Uani 1 1 d . U . . .
O1A_2 O -0.8677(3) 0.9063(2) 0.4006(2) 0.0350(10) Uani 1 1 d . U . . .
O2A_2 O -1.0734(3) 0.7090(2) 0.6066(2) 0.0371(10) Uani 1 1 d . U . . .
O3A_2 O -1.0663(4) 0.6809(3) 0.4827(3) 0.0517(12) Uani 1 1 d . U . . .
O4A_2 O -1.0512(3) 0.8114(2) 0.5327(2) 0.0300(9) Uani 1 1 d . U . . .
N1A_2 N -0.8708(3) 0.8040(3) 0.4965(3) 0.0353(12) Uani 1 1 d . U . . .
C1A_2 C -0.9034(4) 0.7573(4) 0.5515(4) 0.0412(15) Uani 1 1 d . U . . .
C2A_2 C -0.8744(6) 0.6836(5) 0.5434(5) 0.061(2) Uani 1 1 d . U . . .
H2A1_2 H -0.8075 0.6925 0.5571 0.091 Uiso 1 1 calc R U . . .
H2A2_2 H -0.8835 0.6620 0.4973 0.091 Uiso 1 1 calc R U . . .
H2A3_2 H -0.9139 0.6495 0.5705 0.091 Uiso 1 1 calc R U . . .
C3A_2 C -0.8670(5) 0.8023(4) 0.6151(4) 0.0489(17) Uani 1 1 d . U . . .
H3A1_2 H -0.7986 0.8073 0.6201 0.073 Uiso 1 1 calc R U . . .
H3A2_2 H -0.8996 0.7779 0.6510 0.073 Uiso 1 1 calc R U . . .
H3A3_2 H -0.8788 0.8513 0.6159 0.073 Uiso 1 1 calc R U . . .
C4A_2 C -0.7887(4) 0.8027(4) 0.4722(3) 0.0378(15) Uani 1 1 d . U . . .
H4A_2 H -0.7527 0.7746 0.4915 0.045 Uiso 1 1 calc R U . . .
C5A_2 C -0.7483(4) 0.8407(4) 0.4182(4) 0.0415(16) Uani 1 1 d . U . . .
C6A_2 C -0.6654(4) 0.8224(4) 0.3966(4) 0.0434(16) Uani 1 1 d . U . . .
H6A_2 H -0.6386 0.7922 0.4208 0.052 Uiso 1 1 calc R U . . .
C7A_2 C -0.6199(5) 0.8475(4) 0.3401(4) 0.0450(16) Uani 1 1 d . U . . .
C8A_2 C -0.6605(5) 0.8939(4) 0.3072(4) 0.0413(15) Uani 1 1 d . U . . .
H8A_2 H -0.6326 0.9109 0.2685 0.050 Uiso 1 1 calc R U . . .
C9A_2 C -0.7391(4) 0.9155(4) 0.3292(4) 0.0413(16) Uani 1 1 d . U . . .
H9A_2 H -0.7614 0.9496 0.3068 0.050 Uiso 1 1 calc R U . . .
C10A_2 C -0.7882(4) 0.8887(4) 0.3840(3) 0.0354(14) Uani 1 1 d . U . . .
P1A_3 P -0.88327(10) 1.04037(9) 0.52487(8) 0.0299(3) Uani 1 1 d . U . . .
Br1A_3 Br -0.53810(5) 1.50717(4) 0.63743(4) 0.0515(2) Uani 1 1 d . U . . .
O1A_3 O -0.7508(3) 1.2638(2) 0.4319(2) 0.0339(9) Uani 1 1 d . U . . .
O2A_3 O -0.8830(2) 1.0540(2) 0.4522(2) 0.0276(8) Uani 1 1 d . U . . .
O3A_3 O -0.9577(2) 1.0723(2) 0.5627(2) 0.0286(9) Uani 1 1 d . U . . .
O4A_3 O -0.8915(2) 0.9604(2) 0.5342(2) 0.0284(9) Uani 1 1 d . U . . .
N1A_3 N -0.7570(3) 1.1679(3) 0.5313(3) 0.0319(10) Uani 1 1 d . U . . .
C1A_3 C -0.7655(4) 1.0949(4) 0.5564(3) 0.0345(13) Uani 1 1 d . U . . .
C2A_3 C -0.6910(4) 1.0611(4) 0.5234(4) 0.0443(17) Uani 1 1 d . U . . .
H2A1_3 H -0.6957 1.0620 0.4760 0.066 Uiso 1 1 calc R U . . .
H2A2_3 H -0.7015 1.0099 0.5326 0.066 Uiso 1 1 calc R U . . .
H2A3_3 H -0.6278 1.0895 0.5404 0.066 Uiso 1 1 calc R U . . .
C3A_3 C -0.7597(5) 1.1012(4) 0.6323(4) 0.0513(17) Uani 1 1 d . U . . .
H3A1_3 H -0.6957 1.1287 0.6484 0.077 Uiso 1 1 calc R U . . .
H3A2_3 H -0.7738 1.0516 0.6458 0.077 Uiso 1 1 calc R U . . .
H3A3_3 H -0.8059 1.1272 0.6505 0.077 Uiso 1 1 calc R U . . .
C4A_3 C -0.7078(4) 1.2273(4) 0.5633(3) 0.0368(13) Uani 1 1 d . U . . .
H4A_3 H -0.6828 1.2236 0.6052 0.044 Uiso 1 1 calc R U . . .
C5A_3 C -0.6857(4) 1.3009(4) 0.5421(3) 0.0327(12) Uani 1 1 d . U . . .
C6A_3 C -0.6343(4) 1.3604(4) 0.5889(3) 0.0367(13) Uani 1 1 d . U . . .
H6A_3 H -0.6202 1.3512 0.6317 0.044 Uiso 1 1 calc R U . . .
C7A_3 C -0.6061(5) 1.4290(4) 0.5724(4) 0.0433(14) Uani 1 1 d . U . . .
C8A_3 C -0.6220(5) 1.4454(4) 0.5102(4) 0.0495(16) Uani 1 1 d . U . . .
H8A_3 H -0.5994 1.4942 0.4993 0.059 Uiso 1 1 calc R U . . .
C9A_3 C -0.6716(5) 1.3890(4) 0.4641(4) 0.0420(14) Uani 1 1 d . U . . .
H9A_3 H -0.6843 1.4000 0.4216 0.050 Uiso 1 1 calc R U . . .
C10A_3 C -0.7039(4) 1.3158(3) 0.4783(3) 0.0330(12) Uani 1 1 d . U . . .
P1B_1 P -0.12495(10) 0.38843(9) 0.21746(8) 0.0287(3) Uani 1 1 d . U . . .
Br1B_1 Br -0.47598(5) 0.04772(5) 0.42291(4) 0.0591(2) Uani 1 1 d . U . . .
O1B_1 O -0.3451(3) 0.1510(2) 0.1632(2) 0.0386(10) Uani 1 1 d . U . . .
O2B_1 O -0.1507(3) 0.3450(2) 0.1472(2) 0.0299(8) Uani 1 1 d . U . . .
O3B_1 O -0.0687(3) 0.3497(2) 0.2572(2) 0.0330(9) Uani 1 1 d . U . . .
O4B_1 O -0.0778(3) 0.4690(2) 0.2126(2) 0.0314(9) Uani 1 1 d . U . . .
N1B_1 N -0.2849(3) 0.2977(3) 0.2392(3) 0.0327(11) Uani 1 1 d . U . . .
C1B_1 C -0.2407(4) 0.3796(4) 0.2543(3) 0.0363(13) Uani 1 1 d . U . . .
C2B_1 C -0.3069(4) 0.4192(4) 0.2199(4) 0.0384(15) Uani 1 1 d . U . . .
H2B1_1 H -0.3160 0.3996 0.1734 0.058 Uiso 1 1 calc R U . . .
H2B2_1 H -0.2775 0.4724 0.2244 0.058 Uiso 1 1 calc R U . . .
H2B3_1 H -0.3685 0.4102 0.2406 0.058 Uiso 1 1 calc R U . . .
C3B_1 C -0.2302(5) 0.4118(4) 0.3277(4) 0.0437(16) Uani 1 1 d . U . . .
H3B1_1 H -0.2930 0.4033 0.3466 0.066 Uiso 1 1 calc R U . . .
H3B2_1 H -0.2007 0.4650 0.3318 0.066 Uiso 1 1 calc R U . . .
H3B3_1 H -0.1903 0.3876 0.3511 0.066 Uiso 1 1 calc R U . . .
C4B_1 C -0.3279(4) 0.2616(4) 0.2846(4) 0.0400(14) Uani 1 1 d . U . . .
H4B_1 H -0.3345 0.2892 0.3252 0.048 Uiso 1 1 calc R U . . .
C5B_1 C -0.3675(4) 0.1809(4) 0.2782(3) 0.0371(13) Uani 1 1 d . U . . .
C6B_1 C -0.3975(4) 0.1562(4) 0.3395(4) 0.0407(15) Uani 1 1 d . U . . .
H6B_1 H -0.3945 0.1903 0.3778 0.049 Uiso 1 1 calc R U . . .
C7B_1 C -0.4314(4) 0.0802(4) 0.3412(4) 0.0437(15) Uani 1 1 d . U . . .
C8B_1 C -0.4374(5) 0.0302(4) 0.2855(4) 0.0484(16) Uani 1 1 d . U . . .
H8B_1 H -0.4620 -0.0211 0.2875 0.058 Uiso 1 1 calc R U . . .
C9B_1 C -0.4078(5) 0.0551(4) 0.2274(4) 0.0480(16) Uani 1 1 d . U . . .
H9B_1 H -0.4114 0.0199 0.1897 0.058 Uiso 1 1 calc R U . . .
C10B_1 C -0.3717(4) 0.1315(4) 0.2210(3) 0.0362(13) Uani 1 1 d . U . . .
P1B_2 P 0.18743(11) 0.77015(9) 0.00085(9) 0.0320(3) Uani 1 1 d . U . . .
Br1B_2 Br -0.35440(4) 0.72411(4) 0.23390(4) 0.04351(19) Uani 1 1 d . U . . .
O1B_2 O -0.0143(3) 0.6127(2) 0.1434(2) 0.0288(9) Uani 1 1 d . U . . .
O2B_2 O 0.2160(3) 0.8027(2) -0.0619(2) 0.0403(10) Uani 1 1 d . U . . .
O3B_2 O 0.2626(3) 0.7989(3) 0.0555(2) 0.0417(10) Uani 1 1 d . U . . .
O4B_2 O 0.1544(3) 0.6843(2) -0.0070(2) 0.0319(9) Uani 1 1 d . U . . .
N1B_2 N 0.0286(3) 0.7407(3) 0.0700(3) 0.0298(10) Uani 1 1 d . U . . .
C1B_2 C 0.0789(4) 0.7964(3) 0.0272(3) 0.0313(12) Uani 1 1 d . U . . .
C2B_2 C 0.0111(5) 0.7895(4) -0.0334(4) 0.0409(15) Uani 1 1 d . U . . .
H2B1_2 H 0.0035 0.7410 -0.0591 0.061 Uiso 1 1 calc R U . . .
H2B2_2 H 0.0380 0.8284 -0.0605 0.061 Uiso 1 1 calc R U . . .
H2B3_2 H -0.0509 0.7947 -0.0185 0.061 Uiso 1 1 calc R U . . .
C3B_2 C 0.1019(5) 0.8753(4) 0.0623(4) 0.0421(15) Uani 1 1 d . U . . .
H3B1_2 H 0.0430 0.8876 0.0762 0.063 Uiso 1 1 calc R U . . .
H3B2_2 H 0.1338 0.9096 0.0324 0.063 Uiso 1 1 calc R U . . .
H3B3_2 H 0.1437 0.8792 0.1008 0.063 Uiso 1 1 calc R U . . .
C4B_2 C -0.0452(4) 0.7519(4) 0.0998(3) 0.0322(13) Uani 1 1 d . U . . .
H4B_2 H -0.0633 0.7954 0.0924 0.039 Uiso 1 1 calc R U . . .
C5B_2 C -0.1037(4) 0.7055(3) 0.1432(3) 0.0305(13) Uani 1 1 d . U . . .
C6B_2 C -0.1837(4) 0.7289(3) 0.1652(3) 0.0303(13) Uani 1 1 d . U . . .
H6B_2 H -0.1961 0.7715 0.1503 0.036 Uiso 1 1 calc R U . . .
C7B_2 C -0.2440(4) 0.6919(4) 0.2073(3) 0.0363(14) Uani 1 1 d . U . . .
C8B_2 C -0.2254(4) 0.6310(4) 0.2319(3) 0.0361(14) Uani 1 1 d . U . . .
H8B_2 H -0.2658 0.6066 0.2628 0.043 Uiso 1 1 calc R U . . .
C9B_2 C -0.1466(4) 0.6063(3) 0.2105(3) 0.0302(13) Uani 1 1 d . U . . .
H9B_2 H -0.1335 0.5653 0.2278 0.036 Uiso 1 1 calc R U . . .
C10B_2 C -0.0867(4) 0.6403(3) 0.1644(3) 0.0290(12) Uani 1 1 d . U . . .
P1B_3 P -0.11800(10) 0.50542(8) 0.00369(8) 0.0260(3) Uani 1 1 d . U . . .
Br1B_3 Br -0.74113(5) 0.25197(5) 0.02191(6) 0.0717(3) Uani 1 1 d . U . . .
O1B_3 O -0.3249(3) 0.2985(2) 0.0908(2) 0.0334(9) Uani 1 1 d . U . . .
O2B_3 O -0.1082(2) 0.4716(2) 0.0679(2) 0.0260(8) Uani 1 1 d . U . . .
O3B_3 O -0.0656(2) 0.5865(2) 0.0076(2) 0.0272(8) Uani 1 1 d . U . . .
O4B_3 O -0.0911(3) 0.4590(2) -0.0571(2) 0.0291(9) Uani 1 1 d . U . . .
N1B_3 N -0.2945(3) 0.4250(3) 0.0198(2) 0.0271(10) Uani 1 1 d . U . . .
C1B_3 C -0.2474(4) 0.4980(3) -0.0051(3) 0.0271(12) Uani 1 1 d . U . . .
C2B_3 C -0.2752(5) 0.5018(4) -0.0747(3) 0.0414(15) Uani 1 1 d . U . . .
H2B1_3 H -0.2743 0.4555 -0.1016 0.062 Uiso 1 1 calc R U . . .
H2B2_3 H -0.2303 0.5430 -0.0913 0.062 Uiso 1 1 calc R U . . .
H2B3_3 H -0.3393 0.5094 -0.0765 0.062 Uiso 1 1 calc R U . . .
C3B_3 C -0.2709(4) 0.5599(3) 0.0423(3) 0.0355(14) Uani 1 1 d . U . . .
H3B1_3 H -0.2383 0.6079 0.0293 0.053 Uiso 1 1 calc R U . . .
H3B2_3 H -0.2496 0.5567 0.0870 0.053 Uiso 1 1 calc R U . . .
H3B3_3 H -0.3396 0.5545 0.0409 0.053 Uiso 1 1 calc R U . . .
C4B_3 C -0.3838(4) 0.4000(4) 0.0097(3) 0.0330(13) Uani 1 1 d . U . . .
H4B_3 H -0.4134 0.4267 -0.0165 0.040 Uiso 1 1 calc R U . . .
C5B_3 C -0.4465(4) 0.3356(3) 0.0331(3) 0.0347(13) Uani 1 1 d . U . . .
C6B_3 C -0.5435(4) 0.3237(4) 0.0179(4) 0.0431(16) Uani 1 1 d . U . . .
H6B_3 H -0.5649 0.3559 -0.0074 0.052 Uiso 1 1 calc R U . . .
C7B_3 C -0.6076(5) 0.2653(4) 0.0395(4) 0.0529(19) Uani 1 1 d . U . . .
C8B_3 C -0.5785(4) 0.2166(4) 0.0745(4) 0.0431(16) Uani 1 1 d . U . . .
H8B_3 H -0.6236 0.1748 0.0866 0.052 Uiso 1 1 calc R U . . .
C9B_3 C -0.4846(4) 0.2283(4) 0.0918(4) 0.0398(15) Uani 1 1 d . U . . .
H9B_3 H -0.4656 0.1956 0.1177 0.048 Uiso 1 1 calc R U . . .
C10B_3 C -0.4145(4) 0.2883(3) 0.0719(3) 0.0301(12) Uani 1 1 d . U . . .
O41B O -0.1455(3) 0.2119(3) 0.1998(3) 0.0480(12) Uani 1 1 d . U . . .
C41B C -0.1372(6) 0.1427(5) 0.2102(5) 0.063(2) Uani 1 1 d . U . . .
H41A H -0.0778 0.1476 0.2350 0.095 Uiso 1 1 calc R U . . .
H41B H -0.1909 0.1188 0.2350 0.095 Uiso 1 1 calc R U . . .
H41C H -0.1369 0.1127 0.1679 0.095 Uiso 1 1 calc R U . . .
O42B O 0.1250(3) 0.5481(3) 0.1951(2) 0.0398(10) Uani 1 1 d . U . . .
C42B C 0.0963(13) 0.5597(15) 0.2722(9) 0.192(10) Uani 1 1 d . U . . .
H42A H 0.0437 0.5838 0.2752 0.288 Uiso 1 1 d R U . . .
H42B H 0.1514 0.5911 0.2983 0.288 Uiso 1 1 d R U . . .
H42C H 0.0767 0.5118 0.2890 0.288 Uiso 1 1 d R U . . .
O43B O 0.1795(3) 0.6796(3) 0.1372(2) 0.0433(11) Uani 1 1 d . U . . .
C43B C 0.1773(5) 0.7370(4) 0.1905(4) 0.0453(16) Uani 1 1 d . U . . .
H43A H 0.2351 0.7469 0.2184 0.068 Uiso 1 1 calc R U . . .
H43B H 0.1739 0.7821 0.1725 0.068 Uiso 1 1 calc R U . . .
H43C H 0.1216 0.7206 0.2165 0.068 Uiso 1 1 calc R U . . .
O44B O 0.0338(3) 0.4016(2) 0.1166(2) 0.0308(9) Uani 1 1 d . U . . .
O41A O -1.0250(4) 0.7739(3) 0.3930(3) 0.0515(12) Uani 1 1 d . U . . .
C41A C -0.9806(9) 0.7356(7) 0.3503(7) 0.053(3) Uani 0.636(18) 1 d . U P A 1
H41D H -1.0278 0.6983 0.3220 0.080 Uiso 0.636(18) 1 calc R U P A 1
H41E H -0.9400 0.7694 0.3234 0.080 Uiso 0.636(18) 1 calc R U P A 1
H41F H -0.9415 0.7113 0.3743 0.080 Uiso 0.636(18) 1 calc R U P A 1
C41Q C -1.0953(17) 0.7568(14) 0.3517(12) 0.060(6) Uani 0.364(18) 1 d . U P A -1
H41G H -1.0987 0.7082 0.3272 0.090 Uiso 0.364(18) 1 calc R U P A -1
H41H H -1.1541 0.7551 0.3750 0.090 Uiso 0.364(18) 1 calc R U P A -1
H41I H -1.0871 0.7938 0.3211 0.090 Uiso 0.364(18) 1 calc R U P A -1
O42A O -0.9120(3) 1.2465(3) 0.2535(2) 0.0409(10) Uani 1 1 d . U . . .
C42A C -0.8853(5) 1.2770(4) 0.1927(4) 0.0478(17) Uani 1 1 d . U . . .
H42D H -0.9391 1.2607 0.1609 0.072 Uiso 1 1 calc R U . . .
H42E H -0.8675 1.3310 0.2012 0.072 Uiso 1 1 calc R U . . .
H42F H -0.8313 1.2597 0.1751 0.072 Uiso 1 1 calc R U . . .
O43A O -1.0297(3) 1.0453(2) 0.3513(2) 0.0348(10) Uani 1 1 d . U . . .
O44A O -1.0097(4) 0.8987(3) 0.2989(3) 0.0567(13) Uani 1 1 d . U . . .
C44A C -0.9652(9) 0.8691(7) 0.2502(7) 0.102(4) Uani 1 1 d . U . . .
H44A H -1.0120 0.8321 0.2213 0.154 Uiso 1 1 calc R U . . .
H44B H -0.9314 0.9080 0.2250 0.154 Uiso 1 1 calc R U . . .
H44C H -0.9198 0.8456 0.2685 0.154 Uiso 1 1 calc R U . . .
O99 O -0.3771(5) 0.0725(4) -0.0410(4) 0.0792(18) Uani 1 1 d . U . . .
C99 C -0.3665(10) 0.0157(7) -0.0923(6) 0.100(4) Uani 1 1 d . U . . .
H99A H -0.3944 0.0232 -0.1336 0.150 Uiso 1 1 calc R U . . .
H99B H -0.2989 0.0184 -0.0975 0.150 Uiso 1 1 calc R U . . .
H99C H -0.3989 -0.0330 -0.0805 0.150 Uiso 1 1 calc R U . . .
O98 O -0.4276(8) -0.0475(5) 0.0637(5) 0.122(3) Uani 1 1 d . U . . .
C98 C -0.4311(12) -0.1101(7) 0.0937(8) 0.124(5) Uani 1 1 d . U . . .
H98A H -0.4878 -0.1488 0.0774 0.186 Uiso 1 1 calc R U . . .
H98B H -0.3743 -0.1276 0.0836 0.186 Uiso 1 1 calc R U . . .
H98C H -0.4339 -0.0982 0.1412 0.186 Uiso 1 1 calc R U . . .
O97 O -0.1938(10) 0.0136(6) 0.0663(6) 0.154(4) Uani 1 1 d . U . . .
C97 C -0.194(3) -0.0570(16) 0.042(3) 0.37(3) Uani 1 1 d . U . . .
H97A H -0.1307 -0.0648 0.0492 0.560 Uiso 1 1 calc R U . . .
H97B H -0.2409 -0.0918 0.0641 0.560 Uiso 1 1 calc R U . . .
H97C H -0.2098 -0.0650 -0.0052 0.560 Uiso 1 1 calc R U . . .
O96 O -0.9643(10) 1.4726(6) 0.4040(7) 0.164(5) Uani 1 1 d . 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'
Br Br -0.2901 2.4595 '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
O1A_1 Ni1A N1A_1 93.89(18) . . ?
O1A_1 Ni1A O2A_1 173.50(19) . . ?
N1A_1 Ni1A O2A_1 84.86(18) . . ?
O1A_1 Ni1A O2A_2 90.11(16) . 2_376 ?
N1A_1 Ni1A O2A_2 175.3(2) . 2_376 ?
O2A_1 Ni1A O2A_2 90.88(16) . 2_376 ?
O1A_1 Ni1A O1A_3 107.11(19) . . ?
N1A_1 Ni1A O1A_3 95.20(18) . . ?
O2A_1 Ni1A O1A_3 79.36(17) . . ?
O2A_2 Ni1A O1A_3 86.00(17) 2_376 . ?
O1A_1 Ni1A O42A 86.16(18) . . ?
N1A_1 Ni1A O42A 91.35(18) . . ?
O2A_1 Ni1A O42A 87.49(17) . . ?
O2A_2 Ni1A O42A 86.41(18) 2_376 . ?
O1A_3 Ni1A O42A 164.70(18) . . ?
O1A_1 Ni1A Na1A 51.98(12) . . ?
N1A_1 Ni1A Na1A 134.00(15) . . ?
O2A_1 Ni1A Na1A 125.29(11) . . ?
O2A_2 Ni1A Na1A 47.79(13) 2_376 . ?
O1A_3 Ni1A Na1A 121.68(13) . . ?
O42A Ni1A Na1A 60.58(13) . . ?
O1A_3 Ni2A N1A_3 92.0(2) . . ?
O1A_3 Ni2A O4A_2 98.29(16) . 2_376 ?
N1A_3 Ni2A O4A_2 106.79(17) . 2_376 ?
O1A_3 Ni2A O2A_1 83.43(18) . . ?
N1A_3 Ni2A O2A_1 165.13(15) . . ?
O4A_2 Ni2A O2A_1 87.90(16) 2_376 . ?
O1A_3 Ni2A O2A_3 169.05(14) . . ?
N1A_3 Ni2A O2A_3 87.03(19) . . ?
O4A_2 Ni2A O2A_3 92.44(15) 2_376 . ?
O2A_1 Ni2A O2A_3 94.82(17) . . ?
O1A_2 Ni3A N1A_2 93.34(18) . . ?
O1A_2 Ni3A O3A_3 85.48(15) . 2_376 ?
N1A_2 Ni3A O3A_3 178.3(2) . 2_376 ?
O1A_2 Ni3A O4A_2 173.54(18) . . ?
N1A_2 Ni3A O4A_2 85.14(17) . . ?
O3A_3 Ni3A O4A_2 95.91(14) 2_376 . ?
O1A_2 Ni3A O4A_3 88.54(18) . . ?
N1A_2 Ni3A O4A_3 95.40(19) . . ?
O3A_3 Ni3A O4A_3 85.74(15) 2_376 . ?
O4A_2 Ni3A O4A_3 97.85(16) . . ?
O1A_2 Ni3A O41A 87.8(2) . . ?
N1A_2 Ni3A O41A 89.9(2) . . ?
O3A_3 Ni3A O41A 88.86(18) 2_376 . ?
O4A_2 Ni3A O41A 85.92(19) . . ?
O4A_3 Ni3A O41A 173.70(18) . . ?
O2A_3 Ni4A O4A_1 94.04(17) . . ?
O2A_3 Ni4A O44A 172.9(2) . . ?
O4A_1 Ni4A O44A 93.1(2) . . ?
O2A_3 Ni4A O1A_2 90.57(17) . . ?
O4A_1 Ni4A O1A_2 98.82(15) . . ?
O44A Ni4A O1A_2 88.8(2) . . ?
O2A_3 Ni4A O43A 90.13(15) . . ?
O4A_1 Ni4A O43A 89.92(16) . . ?
O44A Ni4A O43A 89.42(19) . . ?
O1A_2 Ni4A O43A 171.16(17) . . ?
O2A_3 Ni4A O3A_3 86.10(16) . 2_376 ?
O4A_1 Ni4A O3A_3 178.93(14) . 2_376 ?
O44A Ni4A O3A_3 86.8(2) . 2_376 ?
O1A_2 Ni4A O3A_3 82.24(14) . 2_376 ?
O43A Ni4A O3A_3 89.03(15) . 2_376 ?
O1B_1 Ni1B O2B_2 90.08(19) . 2_565 ?
O1B_1 Ni1B O2B_1 175.25(19) . . ?
O2B_2 Ni1B O2B_1 93.67(17) 2_565 . ?
O1B_1 Ni1B N1B_1 92.1(2) . . ?
O2B_2 Ni1B N1B_1 177.59(19) 2_565 . ?
O2B_1 Ni1B N1B_1 84.22(19) . . ?
O1B_1 Ni1B O41B 90.38(18) . . ?
O2B_2 Ni1B O41B 90.63(19) 2_565 . ?
O2B_1 Ni1B O41B 86.67(17) . . ?
N1B_1 Ni1B O41B 90.41(19) . . ?
O1B_1 Ni1B O1B_3 104.53(17) . . ?
O2B_2 Ni1B O1B_3 83.10(17) 2_565 . ?
O2B_1 Ni1B O1B_3 78.85(15) . . ?
N1B_1 Ni1B O1B_3 95.33(17) . . ?
O41B Ni1B O1B_3 163.77(19) . . ?
O1B_1 Ni1B Na1B 44.05(15) . . ?
O2B_2 Ni1B Na1B 46.07(14) 2_565 . ?
O2B_1 Ni1B Na1B 139.50(13) . . ?
N1B_1 Ni1B Na1B 136.12(16) . . ?
O41B Ni1B Na1B 89.21(16) . . ?
O1B_3 Ni1B Na1B 97.03(15) . . ?
O4B_2 Ni2B O1B_3 97.45(17) 2_565 . ?
O4B_2 Ni2B N1B_3 107.32(18) 2_565 . ?
O1B_3 Ni2B N1B_3 92.33(18) . . ?
O4B_2 Ni2B O2B_3 94.18(16) 2_565 . ?
O1B_3 Ni2B O2B_3 168.14(17) . . ?
N1B_3 Ni2B O2B_3 86.37(17) . . ?
O4B_2 Ni2B O2B_1 90.29(16) 2_565 . ?
O1B_3 Ni2B O2B_1 83.23(16) . . ?
N1B_3 Ni2B O2B_1 162.28(17) . . ?
O2B_3 Ni2B O2B_1 94.46(16) . . ?
N1B_2 Ni3B O1B_2 93.12(18) . . ?
N1B_2 Ni3B O4B_3 178.36(19) . 2_565 ?
O1B_2 Ni3B O4B_3 86.72(15) . 2_565 ?
N1B_2 Ni3B O4B_2 84.32(17) . . ?
O1B_2 Ni3B O4B_2 171.21(18) . . ?
O4B_3 Ni3B O4B_2 96.07(15) 2_565 . ?
N1B_2 Ni3B O3B_3 92.69(17) . . ?
O1B_2 Ni3B O3B_3 85.84(16) . . ?
O4B_3 Ni3B O3B_3 85.68(14) 2_565 . ?
O4B_2 Ni3B O3B_3 102.65(17) . . ?
N1B_2 Ni3B O43B 95.20(19) . . ?
O1B_2 Ni3B O43B 82.99(18) . . ?
O4B_3 Ni3B O43B 86.40(16) 2_565 . ?
O4B_2 Ni3B O43B 88.86(18) . . ?
O3B_3 Ni3B O43B 166.65(18) . . ?
O4B_1 Ni4B O2B_3 94.42(16) . . ?
O4B_1 Ni4B O42B 93.16(18) . . ?
O2B_3 Ni4B O42B 171.95(18) . . ?
O4B_1 Ni4B O1B_2 98.55(15) . . ?
O2B_3 Ni4B O1B_2 89.29(15) . . ?
O42B Ni4B O1B_2 86.90(16) . . ?
O4B_1 Ni4B O44B 90.11(15) . . ?
O2B_3 Ni4B O44B 90.48(15) . . ?
O42B Ni4B O44B 92.21(16) . . ?
O1B_2 Ni4B O44B 171.33(16) . . ?
O4B_1 Ni4B O4B_3 178.05(14) . 2_565 ?
O2B_3 Ni4B O4B_3 87.14(15) . 2_565 ?
O42B Ni4B O4B_3 85.34(17) . 2_565 ?
O1B_2 Ni4B O4B_3 82.63(15) . 2_565 ?
O44B Ni4B O4B_3 88.70(15) . 2_565 ?
O3B_1 Na1A O2A_2 120.5(2) 1_465 2_376 ?
O3B_1 Na1A O1A_1 140.3(2) 1_465 . ?
O2A_2 Na1A O1A_1 75.94(16) 2_376 . ?
O3B_1 Na1A O96 101.9(4) 1_465 . ?
O2A_2 Na1A O96 98.9(4) 2_376 . ?
O1A_1 Na1A O96 111.3(4) . . ?
O3B_1 Na1A O42A 83.85(17) 1_465 . ?
O2A_2 Na1A O42A 70.85(16) 2_376 . ?
O1A_1 Na1A O42A 67.05(16) . . ?
O96 Na1A O42A 169.8(4) . . ?
O3B_1 Na1A Ni1A 126.65(17) 1_465 . ?
O2A_2 Na1A Ni1A 42.90(10) 2_376 . ?
O1A_1 Na1A Ni1A 40.45(11) . . ?
O96 Na1A Ni1A 127.8(4) . . ?
O42A Na1A Ni1A 44.23(10) . . ?
O1B_1 Na1B O99 129.4(3) . . ?
O1B_1 Na1B O2B_2 74.66(19) . 2_565 ?
O99 Na1B O2B_2 90.4(2) . 2_565 ?
O1B_1 Na1B O97 120.6(4) . . ?
O99 Na1B O97 108.6(4) . . ?
O2B_2 Na1B O97 95.1(4) 2_565 . ?
O1B_1 Na1B O98 109.8(3) . . ?
O99 Na1B O98 84.8(3) . . ?
O2B_2 Na1B O98 174.9(3) 2_565 . ?
O97 Na1B O98 84.8(4) . . ?
O1B_1 Na1B Ni1B 36.23(12) . . ?
O99 Na1B Ni1B 115.3(2) . . ?
O2B_2 Na1B Ni1B 38.46(13) 2_565 . ?
O97 Na1B Ni1B 111.4(4) . . ?
O98 Na1B Ni1B 146.1(3) . . ?
O4A_1 P1A_1 O3A_1 116.2(3) . . ?
O4A_1 P1A_1 O2A_1 110.4(2) . . ?
O3A_1 P1A_1 O2A_1 108.7(2) . . ?
O4A_1 P1A_1 C1A_1 110.2(2) . . ?
O3A_1 P1A_1 C1A_1 107.8(3) . . ?
O2A_1 P1A_1 C1A_1 102.6(3) . . ?
C10A_1 O1A_1 Ni1A 125.0(3) . . ?
C10A_1 O1A_1 Na1A 131.9(4) . . ?
Ni1A O1A_1 Na1A 87.57(17) . . ?
P1A_1 O2A_1 Ni2A 126.9(2) . . ?
P1A_1 O2A_1 Ni1A 111.7(2) . . ?
Ni2A O2A_1 Ni1A 97.53(19) . . ?
P1A_1 O4A_1 Ni4A 124.6(2) . . ?
C4A_1 N1A_1 C1A_1 117.5(5) . . ?
C4A_1 N1A_1 Ni1A 125.2(4) . . ?
C1A_1 N1A_1 Ni1A 117.3(4) . . ?
C3A_1 C1A_1 N1A_1 108.8(6) . . ?
C3A_1 C1A_1 C2A_1 111.7(5) . . ?
N1A_1 C1A_1 C2A_1 114.5(5) . . ?
C3A_1 C1A_1 P1A_1 110.3(5) . . ?
N1A_1 C1A_1 P1A_1 102.2(3) . . ?
C2A_1 C1A_1 P1A_1 109.0(5) . . ?
N1A_1 C4A_1 C5A_1 122.9(5) . . ?
C10A_1 C5A_1 C6A_1 121.0(6) . . ?
C10A_1 C5A_1 C4A_1 127.1(6) . . ?
C6A_1 C5A_1 C4A_1 111.8(5) . . ?
C7A_1 C6A_1 C5A_1 118.1(5) . . ?
C8A_1 C7A_1 C6A_1 121.9(6) . . ?
C8A_1 C7A_1 Br1A_1 119.1(5) . . ?
C6A_1 C7A_1 Br1A_1 119.0(4) . . ?
C9A_1 C8A_1 C7A_1 120.0(6) . . ?
C8A_1 C9A_1 C10A_1 121.4(5) . . ?
O1A_1 C10A_1 C5A_1 125.6(5) . . ?
O1A_1 C10A_1 C9A_1 116.7(5) . . ?
C5A_1 C10A_1 C9A_1 117.7(6) . . ?
O3A_2 P1A_2 O4A_2 110.3(3) . . ?
O3A_2 P1A_2 O2A_2 114.7(3) . . ?
O4A_2 P1A_2 O2A_2 112.8(2) . . ?
O3A_2 P1A_2 C1A_2 108.7(3) . . ?
O4A_2 P1A_2 C1A_2 102.2(3) . . ?
O2A_2 P1A_2 C1A_2 107.3(3) . . ?
C10A_2 O1A_2 Ni3A 126.6(4) . . ?
C10A_2 O1A_2 Ni4A 135.1(4) . . ?
Ni3A O1A_2 Ni4A 98.35(14) . . ?
P1A_2 O2A_2 Ni1A 129.6(2) . 2_376 ?
P1A_2 O2A_2 Na1A 140.8(2) . 2_376 ?
Ni1A O2A_2 Na1A 89.30(18) 2_376 2_376 ?
P1A_2 O4A_2 Ni2A 121.9(2) . 2_376 ?
P1A_2 O4A_2 Ni3A 111.67(17) . . ?
Ni2A O4A_2 Ni3A 123.64(18) 2_376 . ?
C4A_2 N1A_2 C1A_2 117.4(5) . . ?
C4A_2 N1A_2 Ni3A 124.9(5) . . ?
C1A_2 N1A_2 Ni3A 117.7(3) . . ?
C3A_2 C1A_2 N1A_2 108.6(6) . . ?
C3A_2 C1A_2 C2A_2 111.7(6) . . ?
N1A_2 C1A_2 C2A_2 113.3(5) . . ?
C3A_2 C1A_2 P1A_2 111.9(4) . . ?
N1A_2 C1A_2 P1A_2 103.3(4) . . ?
C2A_2 C1A_2 P1A_2 107.8(6) . . ?
N1A_2 C4A_2 C5A_2 125.2(5) . . ?
C6A_2 C5A_2 C4A_2 113.2(5) . . ?
C6A_2 C5A_2 C10A_2 120.1(6) . . ?
C4A_2 C5A_2 C10A_2 126.6(5) . . ?
C7A_2 C6A_2 C5A_2 122.3(6) . . ?
C8A_2 C7A_2 C6A_2 116.7(5) . . ?
C8A_2 C7A_2 Br1A_2 123.1(5) . . ?
C6A_2 C7A_2 Br1A_2 120.2(5) . . ?
C9A_2 C8A_2 C7A_2 122.1(6) . . ?
C8A_2 C9A_2 C10A_2 122.2(6) . . ?
O1A_2 C10A_2 C9A_2 120.4(5) . . ?
O1A_2 C10A_2 C5A_2 123.1(6) . . ?
C9A_2 C10A_2 C5A_2 116.5(5) . . ?
O4A_3 P1A_3 O3A_3 112.4(2) . . ?
O4A_3 P1A_3 O2A_3 113.7(2) . . ?
O3A_3 P1A_3 O2A_3 111.4(2) . . ?
O4A_3 P1A_3 C1A_3 108.0(2) . . ?
O3A_3 P1A_3 C1A_3 107.8(3) . . ?
O2A_3 P1A_3 C1A_3 102.8(3) . . ?
C10A_3 O1A_3 Ni2A 126.0(4) . . ?
C10A_3 O1A_3 Ni1A 133.2(4) . . ?
Ni2A O1A_3 Ni1A 96.64(19) . . ?
P1A_3 O2A_3 Ni4A 127.8(2) . . ?
P1A_3 O2A_3 Ni2A 109.6(2) . . ?
Ni4A O2A_3 Ni2A 122.4(2) . . ?
P1A_3 O3A_3 Ni3A 129.3(3) . 2_376 ?
P1A_3 O3A_3 Ni4A 128.3(2) . 2_376 ?
Ni3A O3A_3 Ni4A 93.31(12) 2_376 2_376 ?
P1A_3 O4A_3 Ni3A 127.5(2) . . ?
C4A_3 N1A_3 C1A_3 120.5(5) . . ?
C4A_3 N1A_3 Ni2A 123.9(4) . . ?
C1A_3 N1A_3 Ni2A 115.6(4) . . ?
N1A_3 C1A_3 C2A_3 107.2(5) . . ?
N1A_3 C1A_3 C3A_3 113.1(6) . . ?
C2A_3 C1A_3 C3A_3 113.6(5) . . ?
N1A_3 C1A_3 P1A_3 103.2(4) . . ?
C2A_3 C1A_3 P1A_3 108.8(5) . . ?
C3A_3 C1A_3 P1A_3 110.3(4) . . ?
N1A_3 C4A_3 C5A_3 126.4(6) . . ?
C10A_3 C5A_3 C6A_3 118.6(6) . . ?
C10A_3 C5A_3 C4A_3 125.0(6) . . ?
C6A_3 C5A_3 C4A_3 116.1(6) . . ?
C7A_3 C6A_3 C5A_3 120.3(7) . . ?
C6A_3 C7A_3 C8A_3 122.5(7) . . ?
C6A_3 C7A_3 Br1A_3 118.6(5) . . ?
C8A_3 C7A_3 Br1A_3 118.9(6) . . ?
C9A_3 C8A_3 C7A_3 118.4(7) . . ?
C8A_3 C9A_3 C10A_3 122.0(7) . . ?
O1A_3 C10A_3 C5A_3 122.5(6) . . ?
O1A_3 C10A_3 C9A_3 119.4(6) . . ?
C5A_3 C10A_3 C9A_3 118.1(6) . . ?
O4B_1 P1B_1 O3B_1 115.1(2) . . ?
O4B_1 P1B_1 O2B_1 110.0(2) . . ?
O3B_1 P1B_1 O2B_1 110.4(2) . . ?
O4B_1 P1B_1 C1B_1 110.2(3) . . ?
O3B_1 P1B_1 C1B_1 107.3(3) . . ?
O2B_1 P1B_1 C1B_1 103.3(3) . . ?
C10B_1 O1B_1 Ni1B 123.5(4) . . ?
C10B_1 O1B_1 Na1B 129.1(4) . . ?
Ni1B O1B_1 Na1B 99.7(2) . . ?
P1B_1 O2B_1 Ni2B 126.5(2) . . ?
P1B_1 O2B_1 Ni1B 110.7(2) . . ?
Ni2B O2B_1 Ni1B 97.21(17) . . ?
P1B_1 O3B_1 Na1A 141.8(3) . 1_645 ?
P1B_1 O4B_1 Ni4B 123.7(2) . . ?
C4B_1 N1B_1 C1B_1 119.5(6) . . ?
C4B_1 N1B_1 Ni1B 122.5(5) . . ?
C1B_1 N1B_1 Ni1B 117.0(4) . . ?
N1B_1 C1B_1 C3B_1 116.4(5) . . ?
N1B_1 C1B_1 C2B_1 106.5(5) . . ?
C3B_1 C1B_1 C2B_1 107.1(5) . . ?
N1B_1 C1B_1 P1B_1 101.7(4) . . ?
C3B_1 C1B_1 P1B_1 111.5(4) . . ?
C2B_1 C1B_1 P1B_1 113.8(4) . . ?
N1B_1 C4B_1 C5B_1 125.2(7) . . ?
C10B_1 C5B_1 C6B_1 121.9(6) . . ?
C10B_1 C5B_1 C4B_1 126.0(6) . . ?
C6B_1 C5B_1 C4B_1 111.9(6) . . ?
C7B_1 C6B_1 C5B_1 117.9(7) . . ?
C6B_1 C7B_1 C8B_1 121.5(7) . . ?
C6B_1 C7B_1 Br1B_1 117.7(6) . . ?
C8B_1 C7B_1 Br1B_1 120.8(5) . . ?
C9B_1 C8B_1 C7B_1 119.6(7) . . ?
C8B_1 C9B_1 C10B_1 122.8(8) . . ?
O1B_1 C10B_1 C5B_1 124.7(6) . . ?
O1B_1 C10B_1 C9B_1 119.1(6) . . ?
C5B_1 C10B_1 C9B_1 116.2(6) . . ?
O2B_2 P1B_2 O3B_2 112.6(3) . . ?
O2B_2 P1B_2 O4B_2 114.7(3) . . ?
O3B_2 P1B_2 O4B_2 110.9(2) . . ?
O2B_2 P1B_2 C1B_2 107.6(3) . . ?
O3B_2 P1B_2 C1B_2 108.2(3) . . ?
O4B_2 P1B_2 C1B_2 102.0(2) . . ?
C10B_2 O1B_2 Ni3B 123.9(4) . . ?
C10B_2 O1B_2 Ni4B 131.0(4) . . ?
Ni3B O1B_2 Ni4B 96.24(15) . . ?
P1B_2 O2B_2 Ni1B 130.8(3) . 2_565 ?
P1B_2 O2B_2 Na1B 125.1(3) . 2_565 ?
Ni1B O2B_2 Na1B 95.47(19) 2_565 2_565 ?
P1B_2 O4B_2 Ni2B 121.3(2) . 2_565 ?
P1B_2 O4B_2 Ni3B 113.9(2) . . ?
Ni2B O4B_2 Ni3B 124.1(2) 2_565 . ?
C4B_2 N1B_2 C1B_2 118.4(5) . . ?
C4B_2 N1B_2 Ni3B 121.7(4) . . ?
C1B_2 N1B_2 Ni3B 118.7(3) . . ?
N1B_2 C1B_2 C2B_2 106.5(5) . . ?
N1B_2 C1B_2 C3B_2 112.4(5) . . ?
C2B_2 C1B_2 C3B_2 109.7(5) . . ?
N1B_2 C1B_2 P1B_2 107.2(3) . . ?
C2B_2 C1B_2 P1B_2 109.7(4) . . ?
C3B_2 C1B_2 P1B_2 111.2(4) . . ?
N1B_2 C4B_2 C5B_2 127.3(5) . . ?
C6B_2 C5B_2 C4B_2 114.9(5) . . ?
C6B_2 C5B_2 C10B_2 119.0(5) . . ?
C4B_2 C5B_2 C10B_2 126.1(5) . . ?
C5B_2 C6B_2 C7B_2 121.6(5) . . ?
C8B_2 C7B_2 C6B_2 120.3(4) . . ?
C8B_2 C7B_2 Br1B_2 119.6(5) . . ?
C6B_2 C7B_2 Br1B_2 120.1(4) . . ?
C7B_2 C8B_2 C9B_2 119.2(6) . . ?
C10B_2 C9B_2 C8B_2 121.9(5) . . ?
O1B_2 C10B_2 C9B_2 119.7(5) . . ?
O1B_2 C10B_2 C5B_2 122.5(5) . . ?
C9B_2 C10B_2 C5B_2 117.8(4) . . ?
O3B_3 P1B_3 O2B_3 113.3(2) . . ?
O3B_3 P1B_3 O4B_3 111.9(2) . . ?
O2B_3 P1B_3 O4B_3 112.0(2) . . ?
O3B_3 P1B_3 C1B_3 108.1(2) . . ?
O2B_3 P1B_3 C1B_3 103.8(2) . . ?
O4B_3 P1B_3 C1B_3 107.1(3) . . ?
C10B_3 O1B_3 Ni2B 128.1(4) . . ?
C10B_3 O1B_3 Ni1B 134.6(4) . . ?
Ni2B O1B_3 Ni1B 97.24(16) . . ?
P1B_3 O2B_3 Ni2B 110.7(2) . . ?
P1B_3 O2B_3 Ni4B 126.6(2) . . ?
Ni2B O2B_3 Ni4B 122.17(19) . . ?
P1B_3 O3B_3 Ni3B 127.3(2) . . ?
P1B_3 O4B_3 Ni3B 129.4(2) . 2_565 ?
P1B_3 O4B_3 Ni4B 129.1(2) . 2_565 ?
Ni3B O4B_3 Ni4B 94.11(15) 2_565 2_565 ?
C4B_3 N1B_3 C1B_3 117.6(4) . . ?
C4B_3 N1B_3 Ni2B 124.2(4) . . ?
C1B_3 N1B_3 Ni2B 118.1(3) . . ?
C2B_3 C1B_3 N1B_3 113.9(5) . . ?
C2B_3 C1B_3 C3B_3 111.8(5) . . ?
N1B_3 C1B_3 C3B_3 107.2(5) . . ?
C2B_3 C1B_3 P1B_3 110.8(4) . . ?
N1B_3 C1B_3 P1B_3 104.3(3) . . ?
C3B_3 C1B_3 P1B_3 108.3(4) . . ?
N1B_3 C4B_3 C5B_3 128.4(5) . . ?
C6B_3 C5B_3 C4B_3 116.1(5) . . ?
C6B_3 C5B_3 C10B_3 120.2(6) . . ?
C4B_3 C5B_3 C10B_3 123.6(5) . . ?
C5B_3 C6B_3 C7B_3 119.8(6) . . ?
C8B_3 C7B_3 C6B_3 121.4(6) . . ?
C8B_3 C7B_3 Br1B_3 119.0(5) . . ?
C6B_3 C7B_3 Br1B_3 119.6(5) . . ?
C7B_3 C8B_3 C9B_3 119.9(7) . . ?
C8B_3 C9B_3 C10B_3 121.6(6) . . ?
O1B_3 C10B_3 C9B_3 119.7(5) . . ?
O1B_3 C10B_3 C5B_3 123.4(6) . . ?
C9B_3 C10B_3 C5B_3 117.0(5) . . ?
C41B O41B Ni1B 131.5(5) . . ?
C42B O42B Ni4B 109.7(7) . . ?
C43B O43B Ni3B 119.9(4) . . ?
C41Q O41A C41A 87.6(13) . . ?
C41Q O41A Ni3A 139.4(12) . . ?
C41A O41A Ni3A 125.8(7) . . ?
O41A C41A C41Q 44.7(9) . . ?
O41A C41Q C41A 47.7(9) . . ?
C42A O42A Ni1A 123.4(4) . . ?
C42A O42A Na1A 97.8(4) . . ?
Ni1A O42A Na1A 75.19(16) . . ?
C44A O44A Ni4A 123.3(6) . . ?
C99 O99 Na1B 121.8(7) . . ?
C98 O98 Na1B 136.4(10) . . ?
C97 O97 Na1B 130.5(19) . . ?
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
Ni1A O1A_1 1.976(4) . ?
Ni1A N1A_1 2.060(5) . ?
Ni1A O2A_1 2.060(4) . ?
Ni1A O2A_2 2.072(4) 2_376 ?
Ni1A O1A_3 2.120(4) . ?
Ni1A O42A 2.196(5) . ?
Ni1A Na1A 3.044(2) . ?
Ni2A O1A_3 1.989(4) . ?
Ni2A N1A_3 2.007(5) . ?
Ni2A O4A_2 1.994(3) 2_376 ?
Ni2A O2A_1 2.023(4) . ?
Ni2A O2A_3 2.042(4) . ?
Ni3A O1A_2 1.997(4) . ?
Ni3A N1A_2 2.009(4) . ?
Ni3A O3A_3 2.083(3) 2_376 ?
Ni3A O4A_2 2.083(4) . ?
Ni3A O4A_3 2.111(4) . ?
Ni3A O41A 2.211(6) . ?
Ni4A O2A_3 2.046(4) . ?
Ni4A O4A_1 2.044(4) . ?
Ni4A O44A 2.075(6) . ?
Ni4A O1A_2 2.066(4) . ?
Ni4A O43A 2.090(4) . ?
Ni4A O3A_3 2.144(4) 2_376 ?
Ni1B O1B_1 1.995(5) . ?
Ni1B O2B_2 2.078(5) 2_565 ?
Ni1B O2B_1 2.084(4) . ?
Ni1B N1B_1 2.075(5) . ?
Ni1B O41B 2.096(4) . ?
Ni1B O1B_3 2.127(4) . ?
Ni1B Na1B 3.326(4) . ?
Ni2B O4B_2 2.009(4) 2_565 ?
Ni2B O1B_3 1.990(4) . ?
Ni2B N1B_3 2.009(4) . ?
Ni2B O2B_3 2.037(4) . ?
Ni2B O2B_1 2.036(4) . ?
Ni3B N1B_2 2.017(5) . ?
Ni3B O1B_2 2.024(4) . ?
Ni3B O4B_3 2.053(4) 2_565 ?
Ni3B O4B_2 2.093(4) . ?
Ni3B O3B_3 2.142(4) . ?
Ni3B O43B 2.192(5) . ?
Ni4B O4B_1 2.053(4) . ?
Ni4B O2B_3 2.052(4) . ?
Ni4B O42B 2.079(4) . ?
Ni4B O1B_2 2.099(4) . ?
Ni4B O44B 2.099(4) . ?
Ni4B O4B_3 2.141(4) 2_565 ?
Na1A O3B_1 2.234(5) 1_465 ?
Na1A O2A_2 2.255(5) 2_376 ?
Na1A O1A_1 2.400(4) . ?
Na1A O96 2.459(13) . ?
Na1A O42A 2.742(6) . ?
Na1B O1B_1 2.346(6) . ?
Na1B O99 2.372(9) . ?
Na1B O2B_2 2.407(6) 2_565 ?
Na1B O97 2.435(13) . ?
Na1B O98 2.467(10) . ?
P1A_1 O4A_1 1.504(4) . ?
P1A_1 O3A_1 1.520(5) . ?
P1A_1 O2A_1 1.559(4) . ?
P1A_1 C1A_1 1.859(7) . ?
Br1A_1 C7A_1 1.926(6) . ?
O1A_1 C10A_1 1.336(8) . ?
N1A_1 C4A_1 1.289(8) . ?
N1A_1 C1A_1 1.519(8) . ?
C1A_1 C3A_1 1.502(10) . ?
C1A_1 C2A_1 1.530(9) . ?
C4A_1 C5A_1 1.503(9) . ?
C5A_1 C10A_1 1.388(7) . ?
C5A_1 C6A_1 1.439(9) . ?
C6A_1 C7A_1 1.376(9) . ?
C7A_1 C8A_1 1.372(8) . ?
C8A_1 C9A_1 1.378(10) . ?
C9A_1 C10A_1 1.418(9) . ?
P1A_2 O3A_2 1.506(6) . ?
P1A_2 O4A_2 1.548(4) . ?
P1A_2 O2A_2 1.521(5) . ?
P1A_2 C1A_2 1.846(6) . ?
Br1A_2 C7A_2 1.872(6) . ?
O1A_2 C10A_2 1.319(6) . ?
O2A_2 Ni1A 2.072(4) 2_376 ?
O2A_2 Na1A 2.255(5) 2_376 ?
O4A_2 Ni2A 1.994(3) 2_376 ?
N1A_2 C4A_2 1.303(7) . ?
N1A_2 C1A_2 1.522(8) . ?
C1A_2 C3A_2 1.486(11) . ?
C1A_2 C2A_2 1.542(8) . ?
C4A_2 C5A_2 1.442(10) . ?
C5A_2 C6A_2 1.397(7) . ?
C5A_2 C10A_2 1.437(9) . ?
C6A_2 C7A_2 1.413(11) . ?
C7A_2 C8A_2 1.405(10) . ?
C8A_2 C9A_2 1.371(7) . ?
C9A_2 C10A_2 1.415(10) . ?
P1A_3 O4A_3 1.518(4) . ?
P1A_3 O3A_3 1.540(3) . ?
P1A_3 O2A_3 1.547(4) . ?
P1A_3 C1A_3 1.833(7) . ?
Br1A_3 C7A_3 1.929(8) . ?
O1A_3 C10A_3 1.330(8) . ?
O3A_3 Ni3A 2.083(3) 2_376 ?
O3A_3 Ni4A 2.144(4) 2_376 ?
N1A_3 C4A_3 1.271(9) . ?
N1A_3 C1A_3 1.504(8) . ?
C1A_3 C2A_3 1.515(7) . ?
C1A_3 C3A_3 1.551(10) . ?
C4A_3 C5A_3 1.463(9) . ?
C5A_3 C10A_3 1.412(9) . ?
C5A_3 C6A_3 1.434(10) . ?
C6A_3 C7A_3 1.339(10) . ?
C7A_3 C8A_3 1.384(10) . ?
C8A_3 C9A_3 1.383(11) . ?
C9A_3 C10A_3 1.407(9) . ?
P1B_1 O4B_1 1.518(5) . ?
P1B_1 O3B_1 1.519(4) . ?
P1B_1 O2B_1 1.567(5) . ?
P1B_1 C1B_1 1.830(6) . ?
Br1B_1 C7B_1 1.918(7) . ?
O1B_1 C10B_1 1.318(8) . ?
O3B_1 Na1A 2.234(5) 1_645 ?
N1B_1 C4B_1 1.293(8) . ?
N1B_1 C1B_1 1.511(9) . ?
C1B_1 C3B_1 1.550(10) . ?
C1B_1 C2B_1 1.570(8) . ?
C4B_1 C5B_1 1.475(10) . ?
C5B_1 C10B_1 1.401(10) . ?
C5B_1 C6B_1 1.429(9) . ?
C6B_1 C7B_1 1.397(10) . ?
C7B_1 C8B_1 1.381(11) . ?
C8B_1 C9B_1 1.369(10) . ?
C9B_1 C10B_1 1.427(10) . ?
P1B_2 O2B_2 1.510(5) . ?
P1B_2 O3B_2 1.514(5) . ?
P1B_2 O4B_2 1.557(5) . ?
P1B_2 C1B_2 1.838(5) . ?
Br1B_2 C7B_2 1.918(5) . ?
O1B_2 C10B_2 1.342(6) . ?
O2B_2 Ni1B 2.078(5) 2_565 ?
O2B_2 Na1B 2.407(6) 2_565 ?
O4B_2 Ni2B 2.008(4) 2_565 ?
N1B_2 C4B_2 1.291(7) . ?
N1B_2 C1B_2 1.503(8) . ?
C1B_2 C2B_2 1.557(9) . ?
C1B_2 C3B_2 1.528(9) . ?
C4B_2 C5B_2 1.453(9) . ?
C5B_2 C6B_2 1.405(6) . ?
C5B_2 C10B_2 1.431(8) . ?
C6B_2 C7B_2 1.362(9) . ?
C7B_2 C8B_2 1.393(9) . ?
C8B_2 C9B_2 1.398(6) . ?
C9B_2 C10B_2 1.393(9) . ?
P1B_3 O3B_3 1.520(4) . ?
P1B_3 O2B_3 1.555(4) . ?
P1B_3 O4B_3 1.549(4) . ?
P1B_3 C1B_3 1.861(5) . ?
Br1B_3 C7B_3 1.923(7) . ?
O1B_3 C10B_3 1.319(7) . ?
O4B_3 Ni3B 2.053(4) 2_565 ?
O4B_3 Ni4B 2.141(4) 2_565 ?
N1B_3 C4B_3 1.274(8) . ?
N1B_3 C1B_3 1.525(7) . ?
C1B_3 C2B_3 1.500(9) . ?
C1B_3 C3B_3 1.537(8) . ?
C4B_3 C5B_3 1.460(9) . ?
C5B_3 C6B_3 1.400(8) . ?
C5B_3 C10B_3 1.423(8) . ?
C6B_3 C7B_3 1.374(10) . ?
C7B_3 C8B_3 1.376(10) . ?
C8B_3 C9B_3 1.367(9) . ?
C9B_3 C10B_3 1.423(9) . ?
O41B C41B 1.381(9) . ?
O42B C42B 1.645(18) . ?
O43B C43B 1.450(8) . ?
O41A C41Q 1.28(2) . ?
O41A C41A 1.342(13) . ?
C41A C41Q 1.81(3) . ?
O42A C42A 1.453(8) . ?
O44A C44A 1.338(12) . ?
O99 C99 1.449(13) . ?
O98 C98 1.385(16) . ?
O97 C97 1.36(3) . ?
