# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_0318
_database_code_depnum_ccdc_archive 'CCDC 1991249'
loop_
_audit_author_name
_audit_author_address
'Jaromir Marek'
;Masaryk University
Czech Republic
;
_audit_update_record             
;
2020-03-18 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H55 N3 Na Ni4 O18 P3'
_chemical_formula_weight         1156.56

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.4309(2)
_cell_length_b                   13.53120(10)
_cell_length_c                   18.5524(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.8870(10)
_cell_angle_gamma                90
_cell_volume                     4583.06(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)

_cell_measurement_reflns_used    16980
_cell_measurement_theta_min      1.8470
_cell_measurement_theta_max      29.8370

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale green'

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_source                   'Rotating Anode MicroMax-007HF DW 1.2 kW'

_diffrn_measurement_device_type  'AFC11 (Right): Eulerian 3 circle'
_diffrn_measurement_method       'Profile data from ω-scans'


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_F_000             2392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.807
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.915

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29390
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8699
_reflns_number_gt                7759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+5.0587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8699
_refine_ls_number_parameters     609
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.38006(2) 0.58315(2) 0.80190(2) 0.01595(8) Uani 1 1 d . . . . .
Ni2 Ni 0.49584(2) 0.54948(2) 0.69943(2) 0.01388(7) Uani 1 1 d . . . . .
Ni3 Ni 0.46004(2) 0.69076(2) 0.53275(2) 0.01558(8) Uani 1 1 d . . . . .
Ni4 Ni 0.43284(2) 0.35623(2) 0.57539(2) 0.01517(8) Uani 1 1 d . . . . .
Na1 Na 0.18210(5) 0.30985(7) 0.67378(5) 0.0228(2) Uani 1 1 d . . . . .
O1 O 0.34845(9) 0.46233(12) 0.57179(9) 0.0179(3) Uani 1 1 d D . . . .
H1 H 0.3610(15) 0.5045(18) 0.5420(13) 0.027 Uiso 1 1 d D U . . .
H2 H 0.3560(15) 0.493(2) 0.6120(11) 0.027 Uiso 1 1 d D U . . .
P1_1 P 0.37893(3) 0.38244(4) 0.72898(3) 0.01555(12) Uani 1 1 d . . . . .
O1_1 O 0.35932(9) 0.66152(12) 0.88705(9) 0.0209(4) Uani 1 1 d . . . . .
O2_1 O 0.39633(8) 0.49337(11) 0.71394(8) 0.0157(3) Uani 1 1 d . . . . .
O3_1 O 0.29775(8) 0.36771(12) 0.72961(9) 0.0188(3) Uani 1 1 d . . . . .
O4_1 O 0.41242(9) 0.31720(12) 0.67629(9) 0.0188(3) Uani 1 1 d . . . . .
N1_1 N 0.40083(11) 0.45494(14) 0.86094(10) 0.0188(4) Uani 1 1 d . . . . .
C1_1 C 0.35014(13) 0.62534(18) 0.95064(13) 0.0204(5) Uani 1 1 d . . . . .
C2_1 C 0.32630(15) 0.6891(2) 1.00303(14) 0.0279(6) Uani 1 1 d . . . . .
H2_1 H 0.3186 0.7569 0.9911 0.033 Uiso 1 1 calc R U . . .
C3_1 C 0.31384(15) 0.6569(2) 1.07059(14) 0.0307(6) Uani 1 1 d . . . . .
H3_1 H 0.2973 0.7023 1.1039 0.037 Uiso 1 1 calc R U . . .
C4_1 C 0.32520(15) 0.5581(2) 1.09072(14) 0.0295(6) Uani 1 1 d . . . . .
H4_1 H 0.3159 0.5356 1.1371 0.035 Uiso 1 1 calc R U . . .
C5_1 C 0.35034(15) 0.4937(2) 1.04169(13) 0.0265(5) Uani 1 1 d . . . . .
H5_1 H 0.3593 0.4268 1.0556 0.032 Uiso 1 1 calc R U . . .
C6_1 C 0.36313(13) 0.52397(18) 0.97172(13) 0.0213(5) Uani 1 1 d . . . . .
C7_1 C 0.38866(13) 0.44739(18) 0.92734(13) 0.0217(5) Uani 1 1 d . . . . .
H7_1 H 0.3974 0.3845 0.9496 0.026 Uiso 1 1 calc R U . . .
C8_1 C 0.42616(13) 0.36657(17) 0.82287(12) 0.0190(5) Uani 1 1 d . . . . .
C9_1 C 0.40600(15) 0.26677(18) 0.85273(14) 0.0257(5) Uani 1 1 d . . . . .
H9A_1 H 0.4335 0.2569 0.9013 0.039 Uiso 1 1 calc R U . . .
H9B_1 H 0.4182 0.2140 0.8202 0.039 Uiso 1 1 calc R U . . .
H9C_1 H 0.3534 0.2652 0.8559 0.039 Uiso 1 1 calc R U . . .
C10_1 C 0.50949(13) 0.37228(19) 0.82642(14) 0.0241(5) Uani 1 1 d . . . . .
H10A_1 H 0.5324 0.3627 0.8768 0.036 Uiso 1 1 calc R U . . .
H10B_1 H 0.5232 0.4372 0.8092 0.036 Uiso 1 1 calc R U . . .
H10C_1 H 0.5262 0.3206 0.7956 0.036 Uiso 1 1 calc R U . . .
P1_2 P 0.40209(3) 0.73639(4) 0.67302(3) 0.01675(13) Uani 1 1 d . . . . .
O1_2 O 0.48243(9) 0.74073(12) 0.43651(8) 0.0186(3) Uani 1 1 d . . . . .
O2_2 O 0.36028(9) 0.70408(12) 0.73405(9) 0.0188(3) Uani 1 1 d . . . . .
O3_2 O 0.45735(9) 0.81800(12) 0.69370(9) 0.0223(4) Uani 1 1 d . . . . .
O4_2 O 0.43992(8) 0.65031(11) 0.63596(8) 0.0162(3) Uani 1 1 d . . . . .
N1_2 N 0.37362(11) 0.78156(14) 0.53244(10) 0.0190(4) Uani 1 1 d . . . . .
C1_2 C 0.43964(14) 0.79808(17) 0.39093(13) 0.0214(5) Uani 1 1 d . . . . .
C2_2 C 0.45774(16) 0.8169(2) 0.32077(15) 0.0305(6) Uani 1 1 d . . . . .
H2_2 H 0.5001 0.7867 0.3064 0.037 Uiso 1 1 calc R U . . .
C3_2 C 0.41545(17) 0.8781(2) 0.27243(16) 0.0387(7) Uani 1 1 d . . . . .
H3_2 H 0.4284 0.8875 0.2251 0.046 Uiso 1 1 calc R U . . .
C4_2 C 0.35439(16) 0.9260(2) 0.29182(15) 0.0356(7) Uani 1 1 d . . . . .
H4_2 H 0.3268 0.9705 0.2592 0.043 Uiso 1 1 calc R U . . .
C5_2 C 0.33498(16) 0.9075(2) 0.35899(15) 0.0321(6) Uani 1 1 d . . . . .
H5_2 H 0.2923 0.9383 0.3720 0.039 Uiso 1 1 calc R U . . .
C6_2 C 0.37583(14) 0.84439(19) 0.40962(13) 0.0246(5) Uani 1 1 d . . . . .
C7_2 C 0.34742(14) 0.83478(19) 0.47825(13) 0.0239(5) Uani 1 1 d . . . . .
H7_2 H 0.3048 0.8720 0.4835 0.029 Uiso 1 1 calc R U . . .
C8_2 C 0.33395(13) 0.77927(18) 0.59758(13) 0.0210(5) Uani 1 1 d . . . . .
C9_2 C 0.30471(16) 0.8797(2) 0.61745(14) 0.0304(6) Uani 1 1 d . . . . .
H9A_2 H 0.2666 0.9016 0.5787 0.046 Uiso 1 1 calc R U . . .
H9B_2 H 0.3448 0.9279 0.6233 0.046 Uiso 1 1 calc R U . . .
H9C_2 H 0.2840 0.8742 0.6632 0.046 Uiso 1 1 calc R U . . .
C10_2 C 0.27206(14) 0.7037(2) 0.58187(14) 0.0276(6) Uani 1 1 d . . . . .
H10A_2 H 0.2343 0.7297 0.5443 0.041 Uiso 1 1 calc R U . . .
H10B_2 H 0.2506 0.6910 0.6265 0.041 Uiso 1 1 calc R U . . .
H10C_2 H 0.2917 0.6419 0.5648 0.041 Uiso 1 1 calc R U . . .
P1_3 P 0.57024(3) 0.50184(4) 0.57213(3) 0.01400(12) Uani 1 1 d . . . . .
O1_3 O 0.49302(8) 0.61204(12) 0.79527(8) 0.0173(3) Uani 1 1 d . . . . .
O2_3 O 0.50731(8) 0.46383(11) 0.61136(8) 0.0150(3) Uani 1 1 d . . . . .
O3_3 O 0.59975(8) 0.42569(11) 0.52351(8) 0.0162(3) Uani 1 1 d . . . . .
O4_3 O 0.55094(8) 0.59990(11) 0.53207(8) 0.0158(3) Uani 1 1 d . . . . .
N1_3 N 0.60300(10) 0.57972(14) 0.70228(10) 0.0167(4) Uani 1 1 d . . . . .
C1_3 C 0.54143(13) 0.67407(17) 0.82922(12) 0.0181(5) Uani 1 1 d . . . . .
C2_3 C 0.52523(14) 0.72598(18) 0.89085(13) 0.0231(5) Uani 1 1 d . . . . .
H2_3 H 0.4793 0.7159 0.9075 0.028 Uiso 1 1 calc R U . . .
C3_3 C 0.57462(15) 0.7911(2) 0.92750(14) 0.0280(6) Uani 1 1 d . . . . .
H3_3 H 0.5620 0.8254 0.9687 0.034 Uiso 1 1 calc R U . . .
C4_3 C 0.64268(16) 0.8077(2) 0.90528(15) 0.0324(6) Uani 1 1 d . . . . .
H4_3 H 0.6763 0.8531 0.9307 0.039 Uiso 1 1 calc R U . . .
C5_3 C 0.66035(15) 0.7571(2) 0.84606(15) 0.0296(6) Uani 1 1 d . . . . .
H5_3 H 0.7070 0.7676 0.8310 0.036 Uiso 1 1 calc R U . . .
C6_3 C 0.61136(13) 0.69020(18) 0.80688(13) 0.0214(5) Uani 1 1 d . . . . .
C7_3 C 0.63837(13) 0.64011(18) 0.74726(13) 0.0218(5) Uani 1 1 d . . . . .
H7_3 H 0.6877 0.6534 0.7407 0.026 Uiso 1 1 calc R U . . .
C8_3 C 0.64233(12) 0.52766(18) 0.64814(12) 0.0178(5) Uani 1 1 d . . . . .
C9_3 C 0.70383(13) 0.5881(2) 0.62127(14) 0.0259(5) Uani 1 1 d . . . . .
H9A_3 H 0.7444 0.5958 0.6610 0.039 Uiso 1 1 calc R U . . .
H9B_3 H 0.6851 0.6534 0.6052 0.039 Uiso 1 1 calc R U . . .
H9C_3 H 0.7213 0.5536 0.5805 0.039 Uiso 1 1 calc R U . . .
C10_3 C 0.67077(14) 0.42931(19) 0.68164(13) 0.0236(5) Uani 1 1 d . . . . .
H10A_3 H 0.7086 0.4420 0.7231 0.035 Uiso 1 1 calc R U . . .
H10B_3 H 0.6917 0.3902 0.6451 0.035 Uiso 1 1 calc R U . . .
H10C_3 H 0.6303 0.3927 0.6982 0.035 Uiso 1 1 calc R U . . .
O1_4 O 0.08423(11) 0.40898(15) 0.69180(11) 0.0343(5) Uani 1 1 d D . . . .
H1_4 H 0.0695(18) 0.384(3) 0.7300(14) 0.051 Uiso 1 1 d D U . . .
C1_4 C 0.0383(2) 0.4871(3) 0.66783(19) 0.0488(8) Uani 1 1 d . . . . .
H1A_4 H 0.0340 0.5318 0.7086 0.073 Uiso 1 1 calc R U . . .
H1B_4 H -0.0102 0.4614 0.6486 0.073 Uiso 1 1 calc R U . . .
H1C_4 H 0.0587 0.5231 0.6294 0.073 Uiso 1 1 calc R U . . .
O1_5 O 0.20098(11) 0.41436(15) 0.57756(11) 0.0344(5) Uani 1 1 d D . . . .
H1_5 H 0.2442(11) 0.426(3) 0.573(2) 0.052 Uiso 1 1 d D U . . .
C1_5 C 0.15333(18) 0.4621(3) 0.52449(19) 0.0485(8) Uani 1 1 d . . . . .
H1A_5 H 0.1707 0.4544 0.4772 0.073 Uiso 1 1 calc R U . . .
H1B_5 H 0.1512 0.5325 0.5364 0.073 Uiso 1 1 calc R U . . .
H1C_5 H 0.1043 0.4332 0.5223 0.073 Uiso 1 1 calc R U . . .
O1_6 O 0.26885(9) 0.54093(13) 0.78747(10) 0.0234(4) Uani 1 1 d D . . . .
H1_6 H 0.2693(17) 0.4859(16) 0.7659(15) 0.035 Uiso 1 1 d D U . . .
C1_6 C 0.20737(14) 0.5942(2) 0.75450(16) 0.0302(6) Uani 1 1 d . . . . .
H1A_6 H 0.1641 0.5744 0.7763 0.045 Uiso 1 1 calc R U . . .
H1B_6 H 0.1993 0.5800 0.7022 0.045 Uiso 1 1 calc R U . . .
H1C_6 H 0.2160 0.6651 0.7621 0.045 Uiso 1 1 calc R U . . .
O1_7 O 0.36355(10) 0.24985(13) 0.52241(10) 0.0254(4) Uani 1 1 d D . . . .
H1_7 H 0.3829(16) 0.238(2) 0.4856(13) 0.038 Uiso 1 1 d D U . . .
C1_7 C 0.35087(16) 0.1609(2) 0.56131(16) 0.0328(6) Uani 1 1 d . . . . .
H1A_7 H 0.3249 0.1129 0.5276 0.049 Uiso 1 1 calc R U . . .
H1B_7 H 0.3212 0.1763 0.5998 0.049 Uiso 1 1 calc R U . . .
H1C_7 H 0.3979 0.1330 0.5830 0.049 Uiso 1 1 calc R U . . .
O1_8 O 0.53457(10) 0.80402(12) 0.58500(9) 0.0226(4) Uani 1 1 d D . . . .
H1_8 H 0.5197(16) 0.804(2) 0.6247(11) 0.034 Uiso 1 1 d D U . . .
C1_8 C 0.52516(17) 0.90513(19) 0.56024(16) 0.0326(6) Uani 1 1 d . . . . .
H1A_8 H 0.5697 0.9429 0.5770 0.049 Uiso 1 1 calc R U . . .
H1B_8 H 0.4835 0.9347 0.5800 0.049 Uiso 1 1 calc R U . . .
H1C_8 H 0.5160 0.9064 0.5070 0.049 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 O1_1 1.9829(16) . ?
Ni1 N1_1 2.059(2) . ?
Ni1 O2_2 2.0662(16) . ?
Ni1 O2_1 2.0887(15) . ?
Ni1 O1_6 2.1093(17) . ?
Ni1 O1_3 2.1383(16) . ?
Ni1 Na1 3.3267(10) 2_556 ?
Ni2 O1_3 1.9765(16) . ?
Ni2 O4_2 1.9943(16) . ?
Ni2 N1_3 2.0105(19) . ?
Ni2 O2_1 2.0367(15) . ?
Ni2 O2_3 2.0377(15) . ?
Ni3 O1_2 2.0045(16) . ?
Ni3 N1_2 2.011(2) . ?
Ni3 O4_2 2.0733(15) . ?
Ni3 O4_3 2.0796(15) . ?
Ni3 O3_3 2.1144(16) 3_666 ?
Ni3 O1_8 2.1932(18) . ?
Ni4 O4_1 2.0293(16) . ?
Ni4 O2_3 2.0488(15) . ?
Ni4 O1_2 2.0745(16) 3_666 ?
Ni4 O1_7 2.0796(17) . ?
Ni4 O1 2.1108(17) . ?
Ni4 O4_3 2.1400(15) 3_666 ?
Na1 O1_4 2.309(2) . ?
Na1 O1_5 2.341(2) . ?
Na1 O3_1 2.3713(18) . ?
Na1 O1_1 2.3767(19) 2_546 ?
Na1 O2_2 2.4389(18) 2_546 ?
Na1 Ni1 3.3267(10) 2_546 ?
Na1 H1_4 2.64(3) . ?
O1 H1 0.848(17) . ?
O1 H2 0.848(17) . ?
P1_1 O4_1 1.5104(17) . ?
P1_1 O3_1 1.5111(16) . ?
P1_1 O2_1 1.5680(16) . ?
P1_1 C8_1 1.850(2) . ?
O1_1 C1_1 1.309(3) . ?
O1_1 Na1 2.3767(19) 2_556 ?
N1_1 C7_1 1.286(3) . ?
N1_1 C8_1 1.496(3) . ?
C1_1 C2_1 1.414(3) . ?
C1_1 C6_1 1.437(3) . ?
C2_1 C3_1 1.376(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.396(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.385(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.412(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.442(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.525(3) . ?
C8_1 C10_1 1.530(3) . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
P1_2 O3_2 1.5155(18) . ?
P1_2 O2_2 1.5187(16) . ?
P1_2 O4_2 1.5644(16) . ?
P1_2 C8_2 1.841(2) . ?
O1_2 C1_2 1.325(3) . ?
O1_2 Ni4 2.0745(16) 3_666 ?
O2_2 Na1 2.4389(18) 2_556 ?
N1_2 C7_2 1.276(3) . ?
N1_2 C8_2 1.496(3) . ?
C1_2 C2_2 1.410(3) . ?
C1_2 C6_2 1.417(4) . ?
C2_2 C3_2 1.380(4) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.388(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.366(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.408(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.448(3) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.526(3) . ?
C8_2 C10_2 1.530(4) . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
P1_3 O3_3 1.5184(16) . ?
P1_3 O4_3 1.5385(16) . ?
P1_3 O2_3 1.5399(15) . ?
P1_3 C8_3 1.834(2) . ?
O1_3 C1_3 1.320(3) . ?
O3_3 Ni3 2.1144(16) 3_666 ?
O4_3 Ni4 2.1399(15) 3_666 ?
N1_3 C7_3 1.281(3) . ?
N1_3 C8_3 1.493(3) . ?
C1_3 C2_3 1.408(3) . ?
C1_3 C6_3 1.424(3) . ?
C2_3 C3_3 1.378(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.391(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.371(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.409(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.443(3) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C10_3 1.531(3) . ?
C8_3 C9_3 1.535(3) . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
O1_4 C1_4 1.388(4) . ?
O1_4 H1_4 0.864(18) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
O1_5 C1_5 1.386(4) . ?
O1_5 H1_5 0.828(18) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
O1_6 C1_6 1.409(3) . ?
O1_6 H1_6 0.846(18) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
O1_7 C1_7 1.439(3) . ?
O1_7 H1_7 0.827(18) . ?
C1_7 H1A_7 0.9800 . ?
C1_7 H1B_7 0.9800 . ?
C1_7 H1C_7 0.9800 . ?
O1_8 C1_8 1.446(3) . ?
O1_8 H1_8 0.821(17) . ?
C1_8 H1A_8 0.9800 . ?
C1_8 H1B_8 0.9800 . ?
C1_8 H1C_8 0.9800 . ?

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 93.95(7) . . ?
O1_1 Ni1 O2_2 91.41(7) . . ?
N1_1 Ni1 O2_2 174.62(7) . . ?
O1_1 Ni1 O2_1 175.92(6) . . ?
N1_1 Ni1 O2_1 83.65(7) . . ?
O2_2 Ni1 O2_1 90.97(6) . . ?
O1_1 Ni1 O1_6 87.46(7) . . ?
N1_1 Ni1 O1_6 86.89(7) . . ?
O2_2 Ni1 O1_6 92.87(7) . . ?
O2_1 Ni1 O1_6 89.11(6) . . ?
O1_1 Ni1 O1_3 104.10(6) . . ?
N1_1 Ni1 O1_3 94.20(7) . . ?
O2_2 Ni1 O1_3 84.95(6) . . ?
O2_1 Ni1 O1_3 79.41(6) . . ?
O1_6 Ni1 O1_3 168.26(6) . . ?
O1_1 Ni1 Na1 44.87(5) . 2_556 ?
N1_1 Ni1 Na1 138.33(6) . 2_556 ?
O2_2 Ni1 Na1 46.93(5) . 2_556 ?
O2_1 Ni1 Na1 136.99(5) . 2_556 ?
O1_6 Ni1 Na1 85.42(5) . 2_556 ?
O1_3 Ni1 Na1 101.27(5) . 2_556 ?
O1_3 Ni2 O4_2 99.37(6) . . ?
O1_3 Ni2 N1_3 92.07(7) . . ?
O4_2 Ni2 N1_3 107.60(7) . . ?
O1_3 Ni2 O2_1 84.57(6) . . ?
O4_2 Ni2 O2_1 86.06(6) . . ?
N1_3 Ni2 O2_1 166.31(7) . . ?
O1_3 Ni2 O2_3 169.55(6) . . ?
O4_2 Ni2 O2_3 91.02(6) . . ?
N1_3 Ni2 O2_3 85.83(7) . . ?
O2_1 Ni2 O2_3 95.07(6) . . ?
O1_2 Ni3 N1_2 92.93(7) . . ?
O1_2 Ni3 O4_2 175.22(6) . . ?
N1_2 Ni3 O4_2 85.53(7) . . ?
O1_2 Ni3 O4_3 85.95(6) . . ?
N1_2 Ni3 O4_3 178.49(7) . . ?
O4_2 Ni3 O4_3 95.50(6) . . ?
O1_2 Ni3 O3_3 88.21(6) . 3_666 ?
N1_2 Ni3 O3_3 95.45(7) . 3_666 ?
O4_2 Ni3 O3_3 96.44(6) . 3_666 ?
O4_3 Ni3 O3_3 85.53(6) . 3_666 ?
O1_2 Ni3 O1_8 87.99(7) . . ?
N1_2 Ni3 O1_8 91.27(7) . . ?
O4_2 Ni3 O1_8 87.52(6) . . ?
O4_3 Ni3 O1_8 87.68(6) . . ?
O3_3 Ni3 O1_8 172.44(6) 3_666 . ?
O4_1 Ni4 O2_3 94.89(6) . . ?
O4_1 Ni4 O1_2 99.85(6) . 3_666 ?
O2_3 Ni4 O1_2 90.21(6) . 3_666 ?
O4_1 Ni4 O1_7 94.37(7) . . ?
O2_3 Ni4 O1_7 170.52(7) . . ?
O1_2 Ni4 O1_7 86.23(7) 3_666 . ?
O4_1 Ni4 O1 88.69(6) . . ?
O2_3 Ni4 O1 89.13(6) . . ?
O1_2 Ni4 O1 171.46(6) 3_666 . ?
O1_7 Ni4 O1 93.09(7) . . ?
O4_1 Ni4 O4_3 177.22(6) . 3_666 ?
O2_3 Ni4 O4_3 86.18(6) . 3_666 ?
O1_2 Ni4 O4_3 82.70(6) 3_666 3_666 ?
O1_7 Ni4 O4_3 84.66(6) . 3_666 ?
O1 Ni4 O4_3 88.76(6) . 3_666 ?
O1_4 Na1 O1_5 87.73(8) . . ?
O1_4 Na1 O3_1 114.72(8) . . ?
O1_5 Na1 O3_1 85.11(7) . . ?
O1_4 Na1 O1_1 110.67(8) . 2_546 ?
O1_5 Na1 O1_1 102.69(7) . 2_546 ?
O3_1 Na1 O1_1 134.20(7) . 2_546 ?
O1_4 Na1 O2_2 84.70(7) . 2_546 ?
O1_5 Na1 O2_2 169.96(8) . 2_546 ?
O3_1 Na1 O2_2 104.04(6) . 2_546 ?
O1_1 Na1 O2_2 74.01(6) 2_546 2_546 ?
O1_4 Na1 Ni1 103.04(6) . 2_546 ?
O1_5 Na1 Ni1 138.64(6) . 2_546 ?
O3_1 Na1 Ni1 123.43(5) . 2_546 ?
O1_1 Na1 Ni1 36.06(4) 2_546 2_546 ?
O2_2 Na1 Ni1 38.23(4) 2_546 2_546 ?
O1_4 Na1 H1_4 18.6(5) . . ?
O1_5 Na1 H1_4 106.2(5) . . ?
O3_1 Na1 H1_4 114.2(8) . . ?
O1_1 Na1 H1_4 106.7(8) 2_546 . ?
O2_2 Na1 H1_4 66.5(6) 2_546 . ?
Ni1 Na1 H1_4 89.5(7) 2_546 . ?
Ni4 O1 H1 102.3(19) . . ?
Ni4 O1 H2 106(2) . . ?
H1 O1 H2 103(3) . . ?
O4_1 P1_1 O3_1 114.89(9) . . ?
O4_1 P1_1 O2_1 109.43(9) . . ?
O3_1 P1_1 O2_1 110.77(9) . . ?
O4_1 P1_1 C8_1 111.12(10) . . ?
O3_1 P1_1 C8_1 108.42(10) . . ?
O2_1 P1_1 C8_1 101.38(10) . . ?
C1_1 O1_1 Ni1 125.50(15) . . ?
C1_1 O1_1 Na1 132.12(15) . 2_556 ?
Ni1 O1_1 Na1 99.08(7) . 2_556 ?
P1_1 O2_1 Ni2 126.17(9) . . ?
P1_1 O2_1 Ni1 111.28(8) . . ?
Ni2 O2_1 Ni1 96.60(6) . . ?
P1_1 O3_1 Na1 150.67(10) . . ?
P1_1 O4_1 Ni4 126.08(10) . . ?
C7_1 N1_1 C8_1 119.7(2) . . ?
C7_1 N1_1 Ni1 122.16(17) . . ?
C8_1 N1_1 Ni1 118.01(14) . . ?
O1_1 C1_1 C2_1 118.8(2) . . ?
O1_1 C1_1 C6_1 124.4(2) . . ?
C2_1 C1_1 C6_1 116.8(2) . . ?
C3_1 C2_1 C1_1 122.7(3) . . ?
C3_1 C2_1 H2_1 118.7 . . ?
C1_1 C2_1 H2_1 118.7 . . ?
C2_1 C3_1 C4_1 120.6(2) . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C5_1 C4_1 C3_1 118.6(2) . . ?
C5_1 C4_1 H4_1 120.7 . . ?
C3_1 C4_1 H4_1 120.7 . . ?
C4_1 C5_1 C6_1 122.3(2) . . ?
C4_1 C5_1 H5_1 118.9 . . ?
C6_1 C5_1 H5_1 118.9 . . ?
C5_1 C6_1 C1_1 119.0(2) . . ?
C5_1 C6_1 C7_1 115.2(2) . . ?
C1_1 C6_1 C7_1 125.8(2) . . ?
N1_1 C7_1 C6_1 127.1(2) . . ?
N1_1 C7_1 H7_1 116.5 . . ?
C6_1 C7_1 H7_1 116.5 . . ?
N1_1 C8_1 C9_1 115.41(19) . . ?
N1_1 C8_1 C10_1 108.41(19) . . ?
C9_1 C8_1 C10_1 108.8(2) . . ?
N1_1 C8_1 P1_1 102.40(15) . . ?
C9_1 C8_1 P1_1 109.78(17) . . ?
C10_1 C8_1 P1_1 112.00(16) . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C8_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C8_1 C10_1 H10A_1 109.5 . . ?
C8_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C8_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
O3_2 P1_2 O2_2 114.41(9) . . ?
O3_2 P1_2 O4_2 109.22(9) . . ?
O2_2 P1_2 O4_2 114.56(9) . . ?
O3_2 P1_2 C8_2 109.12(11) . . ?
O2_2 P1_2 C8_2 107.12(10) . . ?
O4_2 P1_2 C8_2 101.49(10) . . ?
C1_2 O1_2 Ni3 126.06(15) . . ?
C1_2 O1_2 Ni4 133.89(15) . 3_666 ?
Ni3 O1_2 Ni4 97.55(7) . 3_666 ?
P1_2 O2_2 Ni1 128.10(10) . . ?
P1_2 O2_2 Na1 126.71(9) . 2_556 ?
Ni1 O2_2 Na1 94.83(6) . 2_556 ?
P1_2 O4_2 Ni2 118.38(9) . . ?
P1_2 O4_2 Ni3 110.88(8) . . ?
Ni2 O4_2 Ni3 125.63(8) . . ?
C7_2 N1_2 C8_2 118.3(2) . . ?
C7_2 N1_2 Ni3 124.12(17) . . ?
C8_2 N1_2 Ni3 117.37(14) . . ?
O1_2 C1_2 C2_2 119.9(2) . . ?
O1_2 C1_2 C6_2 123.0(2) . . ?
C2_2 C1_2 C6_2 117.1(2) . . ?
C3_2 C2_2 C1_2 121.6(2) . . ?
C3_2 C2_2 H2_2 119.2 . . ?
C1_2 C2_2 H2_2 119.2 . . ?
C2_2 C3_2 C4_2 121.1(3) . . ?
C2_2 C3_2 H3_2 119.4 . . ?
C4_2 C3_2 H3_2 119.4 . . ?
C5_2 C4_2 C3_2 118.3(3) . . ?
C5_2 C4_2 H4_2 120.9 . . ?
C3_2 C4_2 H4_2 120.9 . . ?
C4_2 C5_2 C6_2 122.4(3) . . ?
C4_2 C5_2 H5_2 118.8 . . ?
C6_2 C5_2 H5_2 118.8 . . ?
C5_2 C6_2 C1_2 119.4(2) . . ?
C5_2 C6_2 C7_2 114.6(2) . . ?
C1_2 C6_2 C7_2 126.0(2) . . ?
N1_2 C7_2 C6_2 126.9(2) . . ?
N1_2 C7_2 H7_2 116.6 . . ?
C6_2 C7_2 H7_2 116.6 . . ?
N1_2 C8_2 C9_2 113.9(2) . . ?
N1_2 C8_2 C10_2 107.1(2) . . ?
C9_2 C8_2 C10_2 111.3(2) . . ?
N1_2 C8_2 P1_2 105.22(15) . . ?
C9_2 C8_2 P1_2 108.89(18) . . ?
C10_2 C8_2 P1_2 110.31(17) . . ?
C8_2 C9_2 H9A_2 109.5 . . ?
C8_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C8_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C8_2 C10_2 H10A_2 109.5 . . ?
C8_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C8_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
O3_3 P1_3 O4_3 112.10(9) . . ?
O3_3 P1_3 O2_3 114.11(9) . . ?
O4_3 P1_3 O2_3 112.16(9) . . ?
O3_3 P1_3 C8_3 107.78(10) . . ?
O4_3 P1_3 C8_3 107.60(10) . . ?
O2_3 P1_3 C8_3 102.32(9) . . ?
C1_3 O1_3 Ni2 127.01(14) . . ?
C1_3 O1_3 Ni1 133.50(14) . . ?
Ni2 O1_3 Ni1 96.86(7) . . ?
P1_3 O2_3 Ni2 110.90(8) . . ?
P1_3 O2_3 Ni4 126.71(9) . . ?
Ni2 O2_3 Ni4 121.78(7) . . ?
P1_3 O3_3 Ni3 126.45(9) . 3_666 ?
P1_3 O4_3 Ni3 129.79(9) . . ?
P1_3 O4_3 Ni4 129.54(9) . 3_666 ?
Ni3 O4_3 Ni4 93.29(6) . 3_666 ?
C7_3 N1_3 C8_3 119.24(19) . . ?
C7_3 N1_3 Ni2 123.89(16) . . ?
C8_3 N1_3 Ni2 116.88(14) . . ?
O1_3 C1_3 C2_3 120.0(2) . . ?
O1_3 C1_3 C6_3 122.6(2) . . ?
C2_3 C1_3 C6_3 117.5(2) . . ?
C3_3 C2_3 C1_3 121.4(2) . . ?
C3_3 C2_3 H2_3 119.3 . . ?
C1_3 C2_3 H2_3 119.3 . . ?
C2_3 C3_3 C4_3 121.2(2) . . ?
C2_3 C3_3 H3_3 119.4 . . ?
C4_3 C3_3 H3_3 119.4 . . ?
C5_3 C4_3 C3_3 118.7(2) . . ?
C5_3 C4_3 H4_3 120.6 . . ?
C3_3 C4_3 H4_3 120.6 . . ?
C4_3 C5_3 C6_3 121.9(2) . . ?
C4_3 C5_3 H5_3 119.0 . . ?
C6_3 C5_3 H5_3 119.0 . . ?
C5_3 C6_3 C1_3 119.3(2) . . ?
C5_3 C6_3 C7_3 115.7(2) . . ?
C1_3 C6_3 C7_3 124.9(2) . . ?
N1_3 C7_3 C6_3 126.9(2) . . ?
N1_3 C7_3 H7_3 116.5 . . ?
C6_3 C7_3 H7_3 116.5 . . ?
N1_3 C8_3 C10_3 107.94(18) . . ?
N1_3 C8_3 C9_3 114.5(2) . . ?
C10_3 C8_3 C9_3 111.6(2) . . ?
N1_3 C8_3 P1_3 103.87(14) . . ?
C10_3 C8_3 P1_3 108.56(16) . . ?
C9_3 C8_3 P1_3 109.94(16) . . ?
C8_3 C9_3 H9A_3 109.5 . . ?
C8_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C8_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C8_3 C10_3 H10A_3 109.5 . . ?
C8_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C8_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C1_4 O1_4 Na1 148.20(19) . . ?
C1_4 O1_4 H1_4 109(2) . . ?
Na1 O1_4 H1_4 103(2) . . ?
O1_4 C1_4 H1A_4 109.5 . . ?
O1_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
O1_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C1_5 O1_5 Na1 132.64(18) . . ?
C1_5 O1_5 H1_5 111(3) . . ?
Na1 O1_5 H1_5 116(3) . . ?
O1_5 C1_5 H1A_5 109.5 . . ?
O1_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
O1_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C1_6 O1_6 Ni1 128.76(16) . . ?
C1_6 O1_6 H1_6 108(2) . . ?
Ni1 O1_6 H1_6 103(2) . . ?
O1_6 C1_6 H1A_6 109.5 . . ?
O1_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
O1_6 C1_6 H1C_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
C1_7 O1_7 Ni4 118.26(16) . . ?
C1_7 O1_7 H1_7 112(2) . . ?
Ni4 O1_7 H1_7 102(2) . . ?
O1_7 C1_7 H1A_7 109.5 . . ?
O1_7 C1_7 H1B_7 109.5 . . ?
H1A_7 C1_7 H1B_7 109.5 . . ?
O1_7 C1_7 H1C_7 109.5 . . ?
H1A_7 C1_7 H1C_7 109.5 . . ?
H1B_7 C1_7 H1C_7 109.5 . . ?
C1_8 O1_8 Ni3 118.70(16) . . ?
C1_8 O1_8 H1_8 104(2) . . ?
Ni3 O1_8 H1_8 97(2) . . ?
O1_8 C1_8 H1A_8 109.5 . . ?
O1_8 C1_8 H1B_8 109.5 . . ?
H1A_8 C1_8 H1B_8 109.5 . . ?
O1_8 C1_8 H1C_8 109.5 . . ?
H1A_8 C1_8 H1C_8 109.5 . . ?
H1B_8 C1_8 H1C_8 109.5 . . ?

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
O4_1 P1_1 O2_1 Ni2 -46.98(13) . . . . ?
O3_1 P1_1 O2_1 Ni2 -174.64(10) . . . . ?
C8_1 P1_1 O2_1 Ni2 70.46(13) . . . . ?
O4_1 P1_1 O2_1 Ni1 -162.92(9) . . . . ?
O3_1 P1_1 O2_1 Ni1 69.41(11) . . . . ?
C8_1 P1_1 O2_1 Ni1 -45.49(11) . . . . ?
O4_1 P1_1 O3_1 Na1 -19.1(2) . . . . ?
O2_1 P1_1 O3_1 Na1 105.6(2) . . . . ?
C8_1 P1_1 O3_1 Na1 -144.04(19) . . . . ?
O3_1 P1_1 O4_1 Ni4 98.06(13) . . . . ?
O2_1 P1_1 O4_1 Ni4 -27.26(14) . . . . ?
C8_1 P1_1 O4_1 Ni4 -138.40(12) . . . . ?
Ni1 O1_1 C1_1 C2_1 -171.84(17) . . . . ?
Na1 O1_1 C1_1 C2_1 -16.9(3) 2_556 . . . ?
Ni1 O1_1 C1_1 C6_1 8.5(3) . . . . ?
Na1 O1_1 C1_1 C6_1 163.53(18) 2_556 . . . ?
O1_1 C1_1 C2_1 C3_1 178.7(2) . . . . ?
C6_1 C1_1 C2_1 C3_1 -1.7(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.7(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.0(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.5(4) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.4(4) . . . . ?
C4_1 C5_1 C6_1 C7_1 -179.5(2) . . . . ?
O1_1 C1_1 C6_1 C5_1 -179.2(2) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.1(3) . . . . ?
O1_1 C1_1 C6_1 C7_1 0.7(4) . . . . ?
C2_1 C1_1 C6_1 C7_1 -178.9(2) . . . . ?
C8_1 N1_1 C7_1 C6_1 -179.0(2) . . . . ?
Ni1 N1_1 C7_1 C6_1 -3.1(3) . . . . ?
C5_1 C6_1 C7_1 N1_1 176.4(2) . . . . ?
C1_1 C6_1 C7_1 N1_1 -3.5(4) . . . . ?
C7_1 N1_1 C8_1 C9_1 24.5(3) . . . . ?
Ni1 N1_1 C8_1 C9_1 -151.54(17) . . . . ?
C7_1 N1_1 C8_1 C10_1 -97.8(2) . . . . ?
Ni1 N1_1 C8_1 C10_1 86.2(2) . . . . ?
C7_1 N1_1 C8_1 P1_1 143.66(19) . . . . ?
Ni1 N1_1 C8_1 P1_1 -32.33(18) . . . . ?
O4_1 P1_1 C8_1 N1_1 164.33(13) . . . . ?
O3_1 P1_1 C8_1 N1_1 -68.50(16) . . . . ?
O2_1 P1_1 C8_1 N1_1 48.13(16) . . . . ?
O4_1 P1_1 C8_1 C9_1 -72.58(18) . . . . ?
O3_1 P1_1 C8_1 C9_1 54.59(19) . . . . ?
O2_1 P1_1 C8_1 C9_1 171.22(16) . . . . ?
O4_1 P1_1 C8_1 C10_1 48.38(19) . . . . ?
O3_1 P1_1 C8_1 C10_1 175.55(16) . . . . ?
O2_1 P1_1 C8_1 C10_1 -67.82(18) . . . . ?
O3_2 P1_2 O2_2 Ni1 -98.96(13) . . . . ?
O4_2 P1_2 O2_2 Ni1 28.26(16) . . . . ?
C8_2 P1_2 O2_2 Ni1 139.97(12) . . . . ?
O3_2 P1_2 O2_2 Na1 36.96(15) . . . 2_556 ?
O4_2 P1_2 O2_2 Na1 164.17(10) . . . 2_556 ?
C8_2 P1_2 O2_2 Na1 -84.11(13) . . . 2_556 ?
O3_2 P1_2 O4_2 Ni2 84.32(11) . . . . ?
O2_2 P1_2 O4_2 Ni2 -45.51(13) . . . . ?
C8_2 P1_2 O4_2 Ni2 -160.55(11) . . . . ?
O3_2 P1_2 O4_2 Ni3 -71.84(11) . . . . ?
O2_2 P1_2 O4_2 Ni3 158.33(9) . . . . ?
C8_2 P1_2 O4_2 Ni3 43.30(11) . . . . ?
Ni3 O1_2 C1_2 C2_2 -171.49(19) . . . . ?
Ni4 O1_2 C1_2 C2_2 -13.7(4) 3_666 . . . ?
Ni3 O1_2 C1_2 C6_2 9.8(3) . . . . ?
Ni4 O1_2 C1_2 C6_2 167.66(18) 3_666 . . . ?
O1_2 C1_2 C2_2 C3_2 -178.5(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.3(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.9(5) . . . . ?
C2_2 C3_2 C4_2 C5_2 -3.1(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 2.0(5) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.1(4) . . . . ?
C4_2 C5_2 C6_2 C7_2 179.2(3) . . . . ?
O1_2 C1_2 C6_2 C5_2 177.4(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 -1.3(4) . . . . ?
O1_2 C1_2 C6_2 C7_2 -1.6(4) . . . . ?
C2_2 C1_2 C6_2 C7_2 179.7(3) . . . . ?
C8_2 N1_2 C7_2 C6_2 -177.7(2) . . . . ?
Ni3 N1_2 C7_2 C6_2 -3.4(4) . . . . ?
C5_2 C6_2 C7_2 N1_2 179.1(3) . . . . ?
C1_2 C6_2 C7_2 N1_2 -1.9(5) . . . . ?
C7_2 N1_2 C8_2 C9_2 -40.5(3) . . . . ?
Ni3 N1_2 C8_2 C9_2 144.78(18) . . . . ?
C7_2 N1_2 C8_2 C10_2 82.9(3) . . . . ?
Ni3 N1_2 C8_2 C10_2 -91.8(2) . . . . ?
C7_2 N1_2 C8_2 P1_2 -159.70(19) . . . . ?
Ni3 N1_2 C8_2 P1_2 25.6(2) . . . . ?
O3_2 P1_2 C8_2 N1_2 71.94(17) . . . . ?
O2_2 P1_2 C8_2 N1_2 -163.70(14) . . . . ?
O4_2 P1_2 C8_2 N1_2 -43.27(17) . . . . ?
O3_2 P1_2 C8_2 C9_2 -50.48(19) . . . . ?
O2_2 P1_2 C8_2 C9_2 73.88(19) . . . . ?
O4_2 P1_2 C8_2 C9_2 -165.69(17) . . . . ?
O3_2 P1_2 C8_2 C10_2 -172.86(16) . . . . ?
O2_2 P1_2 C8_2 C10_2 -48.50(19) . . . . ?
O4_2 P1_2 C8_2 C10_2 71.93(18) . . . . ?
O3_3 P1_3 O2_3 Ni2 160.05(8) . . . . ?
O4_3 P1_3 O2_3 Ni2 -71.10(11) . . . . ?
C8_3 P1_3 O2_3 Ni2 43.93(11) . . . . ?
O3_3 P1_3 O2_3 Ni4 -28.78(14) . . . . ?
O4_3 P1_3 O2_3 Ni4 100.08(12) . . . . ?
C8_3 P1_3 O2_3 Ni4 -144.90(11) . . . . ?
O4_3 P1_3 O3_3 Ni3 -98.52(12) . . . 3_666 ?
O2_3 P1_3 O3_3 Ni3 30.37(14) . . . 3_666 ?
C8_3 P1_3 O3_3 Ni3 143.26(11) . . . 3_666 ?
O3_3 P1_3 O4_3 Ni3 136.75(11) . . . . ?
O2_3 P1_3 O4_3 Ni3 6.85(15) . . . . ?
C8_3 P1_3 O4_3 Ni3 -104.92(13) . . . . ?
O3_3 P1_3 O4_3 Ni4 -4.92(15) . . . 3_666 ?
O2_3 P1_3 O4_3 Ni4 -134.81(11) . . . 3_666 ?
C8_3 P1_3 O4_3 Ni4 113.41(12) . . . 3_666 ?
Ni2 O1_3 C1_3 C2_3 168.53(16) . . . . ?
Ni1 O1_3 C1_3 C2_3 11.4(3) . . . . ?
Ni2 O1_3 C1_3 C6_3 -12.6(3) . . . . ?
Ni1 O1_3 C1_3 C6_3 -169.80(16) . . . . ?
O1_3 C1_3 C2_3 C3_3 179.9(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 1.0(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.4(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.5(4) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.8(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.1(4) . . . . ?
C4_3 C5_3 C6_3 C7_3 -178.1(3) . . . . ?
O1_3 C1_3 C6_3 C5_3 -179.6(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 -0.8(3) . . . . ?
O1_3 C1_3 C6_3 C7_3 -1.9(4) . . . . ?
C2_3 C1_3 C6_3 C7_3 177.0(2) . . . . ?
C8_3 N1_3 C7_3 C6_3 -174.3(2) . . . . ?
Ni2 N1_3 C7_3 C6_3 5.7(4) . . . . ?
C5_3 C6_3 C7_3 N1_3 -176.8(2) . . . . ?
C1_3 C6_3 C7_3 N1_3 5.4(4) . . . . ?
C7_3 N1_3 C8_3 C10_3 91.7(2) . . . . ?
Ni2 N1_3 C8_3 C10_3 -88.31(19) . . . . ?
C7_3 N1_3 C8_3 C9_3 -33.3(3) . . . . ?
Ni2 N1_3 C8_3 C9_3 146.74(16) . . . . ?
C7_3 N1_3 C8_3 P1_3 -153.19(18) . . . . ?
Ni2 N1_3 C8_3 P1_3 26.81(18) . . . . ?
O3_3 P1_3 C8_3 N1_3 -164.97(13) . . . . ?
O4_3 P1_3 C8_3 N1_3 73.95(15) . . . . ?
O2_3 P1_3 C8_3 N1_3 -44.36(16) . . . . ?
O3_3 P1_3 C8_3 C10_3 -50.29(17) . . . . ?
O4_3 P1_3 C8_3 C10_3 -171.37(15) . . . . ?
O2_3 P1_3 C8_3 C10_3 70.32(17) . . . . ?
O3_3 P1_3 C8_3 C9_3 72.02(18) . . . . ?
O4_3 P1_3 C8_3 C9_3 -49.06(19) . . . . ?
O2_3 P1_3 C8_3 C9_3 -167.38(16) . . . . ?

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_0528_sq
_database_code_depnum_ccdc_archive 'CCDC 1991251'
loop_
_audit_author_name
_audit_author_address
'Jaromir Marek'
;Masaryk University
Czech Republic
;
_audit_update_record             
;
2020-03-18 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H56 N3 Na Ni4 O19 P3'
_chemical_formula_weight         1329.69

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'


_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4760(10)
_cell_length_b                   24.1101(17)
_cell_length_c                   18.3598(13)
_cell_angle_alpha                90
_cell_angle_beta                 113.266(2)
_cell_angle_gamma                90
_cell_volume                     6293.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    15395
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      27.5

_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.338

_exptl_crystal_description       prism

_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;

_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Multilayer
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'

_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             2740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.328
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_reflns_number            22617
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.432
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11010
_reflns_number_gt                8772
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11010
_refine_ls_number_parameters     740
_refine_ls_number_restraints     885
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2033
_refine_ls_wR_factor_gt          0.1952
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.40531(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 . . .


_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 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) . ?

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) . . ?

_refine_diff_density_max         1.137
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.153


####################################################################### 
# 
# 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_0524_sq
_database_code_depnum_ccdc_archive 'CCDC 1991250'
loop_
_audit_author_name
_audit_author_address
'Jaromir Marek'
;Masaryk University
Czech Republic
;
_audit_update_record             
;
2020-03-18 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H87 Br6 N6 Na2 Ni8 O36 P6'
_chemical_formula_weight         2757.38

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5663(10)
_cell_length_b                   18.8563(13)
_cell_length_c                   20.5672(14)
_cell_angle_alpha                96.8765(16)
_cell_angle_beta                 90.3808(17)
_cell_angle_gamma                104.564(2)
_cell_volume                     5424.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)

_cell_measurement_reflns_used    11504
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism

_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Multilayer
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'

_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             2754
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.738
_shelx_estimated_absorpt_T_min   0.553
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_reflns_number            33872
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.407
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             19059
_reflns_number_gt                13973
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19059
_refine_ls_number_parameters     1220
_refine_ls_number_restraints     1377
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1823
_refine_ls_wR_factor_gt          0.1678
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 . . .


_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
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) . ?

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) . . ?

_refine_diff_density_max         2.462
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.173


