#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/73/4337325.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4337325
loop_
_publ_author_name
'Sheikh, Javeed Ahmad'
'Adhikary, Amit'
'Jena, Himanshu Sekhar'
'Biswas, Soumava'
'Konar, Sanjit'
_publ_section_title
;
 High Nuclearity (Octa-, Dodeca-, and Pentadecanuclear) Metal (M = Co(II),
 Ni(II)) Phosphonate Cages: Synthesis, Structure, and Magnetic Behavior.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1606
_journal_page_last               1613
_journal_paper_doi               10.1021/ic402673v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C108 H156 Ni12 O58 P4, 3(C2 H3 N), 6.5(O)'
_chemical_formula_sum            'C114 H165 N3 Ni12 O64.5 P4'
_chemical_formula_weight         3437.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   19.7023(5)
_cell_length_b                   19.7023(5)
_cell_length_c                   52.319(2)
_cell_measurement_reflns_used    2635
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      2.01
_cell_volume                     17588.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            82767
_diffrn_reflns_theta_full        26.79
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             7128
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         12529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0698P)²+242.1672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2117
_reflns_number_gt                10688
_reflns_number_total             12529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402673v_si_003.cif
_cod_data_source_block           j-complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

2021-04-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C228 H330 N6 Ni24 O129 P8'
_cod_original_formula_weight         6875.29
_cod_original_formula_moiety     '2(C108 H156 Ni12 O58 P4), 6(C2 H3 N), 13(O)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        17588.5(13)
_cod_original_sg_symbol_H-M      'P -3 c1'
_cod_database_code               4337325
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.73956(7) 0.29186(7) 0.07893(2) 0.0296(4) Uani 1 1 d .
Ni2 Ni 0.84013(7) 0.36028(7) 0.17843(3) 0.0281(4) Uani 1 1 d .
Ni3 Ni 0.82107(7) 0.49807(7) 0.17802(3) 0.0288(4) Uani 1 1 d .
Ni4 Ni 0.79485(7) 0.24902(7) 0.12426(3) 0.0282(4) Uani 1 1 d .
P5 P 0.6667 0.3333 0.20024(9) 0.0241(11) Uani 1 3 d S
P6 P 0.83738(15) 0.43809(15) 0.12031(5) 0.0264(7) Uani 1 1 d .
O16 O 0.7511(4) 0.3819(4) 0.19142(12) 0.0292(16) Uani 1 1 d .
O9 O 0.8147(4) 0.3585(4) 0.10877(12) 0.0267(16) Uani 1 1 d .
O10 O 0.8381(3) 0.4345(4) 0.14936(12) 0.0272(16) Uani 1 1 d .
O4 O 0.6835(4) 0.2168(4) 0.11057(12) 0.0274(16) Uani 1 1 d .
O12 O 0.9049(4) 0.6041(4) 0.16671(16) 0.0407(19) Uani 1 1 d .
O6 O 0.7744(4) 0.1386(4) 0.13169(15) 0.0406(19) Uani 1 1 d .
O8 O 0.7607(3) 0.2690(3) 0.15834(12) 0.0260(16) Uani 1 1 d .
O1 O 0.8068(4) 0.3627(4) 0.05072(14) 0.0393(18) Uani 1 1 d .
O15 O 0.8429(4) 0.3060(4) 0.21089(15) 0.0421(19) Uani 1 1 d .
O14 O 0.9378(4) 0.3604(4) 0.16720(15) 0.0387(19) Uani 1 1 d .
O7 O 0.9080(4) 0.2886(4) 0.13134(15) 0.0385(19) Uani 1 1 d .
O13 O 0.8134(4) 0.5485(4) 0.21039(15) 0.046(2) Uani 1 1 d .
O5 O 0.8109(4) 0.2400(4) 0.08458(14) 0.0375(18) Uani 1 1 d .
O2 O 0.6786(4) 0.2144(4) 0.05134(15) 0.0423(19) Uani 1 1 d .
O3 O 0.6667 0.3333 0.0847(2) 0.031(3) Uani 1 3 d S
O11 O 0.9054(4) 0.4733(4) 0.19467(14) 0.0352(18) Uani 1 1 d .
C1 C 0.6667 0.3333 0.2341(3) 0.019(4) Uani 1 3 d S
C2 C 0.9097(6) 0.6504(6) 0.1493(3) 0.038(3) Uani 1 1 d .
C3 C 0.8243(7) 0.1956(7) 0.0711(2) 0.046(3) Uani 1 1 d .
O17 O 0.8411(14) 0.1447(11) 0.0820(3) 0.191(9) Uani 1 1 d .
C4 C 0.7994(7) 0.2379(8) 0.2193(2) 0.047(3) Uani 1 1 d .
C5 C 0.9808(7) 0.7350(7) 0.1509(3) 0.053(3) Uani 1 1 d .
C7 C 1.0757(6) 0.5772(6) 0.1170(2) 0.037(3) Uani 1 1 d .
H7 H 1.1194 0.5840 0.1267 0.045 Uiso 1 1 calc R
C11 C 1.1706(6) 0.6846(6) 0.0866(2) 0.043(3) Uani 1 1 d .
C10 C 0.9477(6) 0.5564(6) 0.0892(2) 0.037(3) Uani 1 1 d .
H10 H 0.9041 0.5500 0.0796 0.044 Uiso 1 1 calc R
C8 C 1.0882(6) 0.6232(6) 0.0952(2) 0.037(3) Uani 1 1 d .
C6 C 1.0007(6) 0.5218(6) 0.1246(2) 0.035(3) Uani 1 1 d .
H6 H 0.9937 0.4916 0.1395 0.042 Uiso 1 1 calc R
C13 C 0.8526(7) 0.4520(7) 0.0154(2) 0.048(3) Uani 1 1 d .
C14 C 0.8772(8) 0.3964(9) 0.0042(2) 0.063(4) Uani 1 1 d .
H14A H 0.9099 0.3884 0.0166 0.095 Uiso 1 1 calc R
H14B H 0.9072 0.4190 -0.0116 0.095 Uiso 1 1 calc R
H14C H 0.8305 0.3460 0.0003 0.095 Uiso 1 1 calc R
C12 C 0.8115(6) 0.4228(8) 0.0410(2) 0.043(3) Uani 1 1 d .
C15 C 0.7971(8) 0.4587(9) -0.0032(2) 0.060(4) Uani 1 1 d .
H15A H 0.7499 0.4073 -0.0053 0.091 Uiso 1 1 calc R
H15B H 0.8231 0.4770 -0.0198 0.091 Uiso 1 1 calc R
H15C H 0.7824 0.4962 0.0034 0.091 Uiso 1 1 calc R
C17 C 1.0229(6) 0.6120(6) 0.0818(2) 0.040(3) Uani 1 1 d .
H17 H 1.0297 0.6432 0.0671 0.047 Uiso 1 1 calc R
C16 C 0.9351(6) 0.5098(6) 0.1106(2) 0.030(3) Uani 1 1 d .
C18 C 1.2230(14) 0.7243(14) 0.1080(4) 0.141(8) Uiso 1 1 d .
H18A H 1.2038 0.7540 0.1176 0.211 Uiso 1 1 calc R
H18B H 1.2757 0.7602 0.1015 0.211 Uiso 1 1 calc R
H18C H 1.2248 0.6854 0.1192 0.211 Uiso 1 1 calc R
C20 C 0.8286(9) 0.2124(9) 0.2429(3) 0.081(5) Uani 1 1 d .
C22 C 1.0295(6) 0.3243(7) 0.1515(2) 0.044(3) Uani 1 1 d .
C21 C 0.9518(6) 0.3238(6) 0.1499(2) 0.037(3) Uani 1 1 d .
C24 C 1.0251(10) 0.2786(12) 0.1751(4) 0.107(6) Uani 1 1 d .
H24A H 0.9969 0.2891 0.1886 0.160 Uiso 1 1 calc R
H24B H 1.0782 0.2944 0.1810 0.160 Uiso 1 1 calc R
H24C H 0.9971 0.2224 0.1712 0.160 Uiso 1 1 calc R
C23 C 1.0443(10) 0.2911(13) 0.1281(3) 0.119(8) Uani 1 1 d .
H23A H 1.0896 0.2841 0.1309 0.179 Uiso 1 1 calc R
H23B H 1.0550 0.3269 0.1137 0.179 Uiso 1 1 calc R
H23C H 0.9981 0.2403 0.1243 0.179 Uiso 1 1 calc R
C25 C 0.9711(17) 0.7705(17) 0.1744(5) 0.176(11) Uiso 1 1 d .
H25A H 0.9474 0.8025 0.1702 0.264 Uiso 1 1 calc R
H25B H 1.0224 0.8035 0.1824 0.264 Uiso 1 1 calc R
H25C H 0.9371 0.7290 0.1864 0.264 Uiso 1 1 calc R
C26 C 0.7637(13) 0.1556(16) 0.2584(4) 0.201(16) Uani 1 1 d .
H26A H 0.7256 0.1133 0.2474 0.302 Uiso 1 1 calc R
H26B H 0.7383 0.1814 0.2669 0.302 Uiso 1 1 calc R
H26C H 0.7834 0.1337 0.2713 0.302 Uiso 1 1 calc R
C27 C 1.0950(8) 0.4070(9) 0.1563(5) 0.122(8) Uani 1 1 d .
H27A H 1.0820 0.4286 0.1711 0.183 Uiso 1 1 calc R
H27B H 1.1019 0.4394 0.1412 0.183 Uiso 1 1 calc R
H27C H 1.1437 0.4065 0.1596 0.183 Uiso 1 1 calc R
C28 C 0.9240(8) 0.5321(8) 0.0192(2) 0.066(4) Uani 1 1 d .
H28A H 0.9080 0.5677 0.0266 0.098 Uiso 1 1 calc R
H28B H 0.9496 0.5527 0.0027 0.098 Uiso 1 1 calc R
H28C H 0.9607 0.5278 0.0308 0.098 Uiso 1 1 calc R
C29 C 1.0527(12) 0.7292(13) 0.1585(4) 0.122(7) Uiso 1 1 d .
H29A H 1.0941 0.7804 0.1646 0.183 Uiso 1 1 calc R
H29B H 1.0717 0.7132 0.1437 0.183 Uiso 1 1 calc R
H29C H 1.0384 0.6904 0.1722 0.183 Uiso 1 1 calc R
C30 C 1.0011(15) 0.7734(15) 0.1263(5) 0.161(10) Uiso 1 1 d .
H30A H 0.9640 0.7911 0.1220 0.241 Uiso 1 1 calc R
H30B H 0.9987 0.7366 0.1133 0.241 Uiso 1 1 calc R
H30C H 1.0542 0.8187 0.1271 0.241 Uiso 1 1 calc R
C31 C 0.8820(15) 0.2825(12) 0.2586(5) 0.207(17) Uani 1 1 d .
H31A H 0.8989 0.2657 0.2738 0.311 Uiso 1 1 calc R
H31B H 0.8543 0.3098 0.2639 0.311 Uiso 1 1 calc R
H31C H 0.9280 0.3179 0.2484 0.311 Uiso 1 1 calc R
C32 C 0.8801(18) 0.1830(17) 0.2325(5) 0.182(12) Uiso 1 1 d .
H32A H 0.9027 0.1683 0.2466 0.273 Uiso 1 1 calc R
H32B H 0.9222 0.2244 0.2223 0.273 Uiso 1 1 calc R
H32C H 0.8488 0.1371 0.2216 0.273 Uiso 1 1 calc R
C33 C 1.2028(10) 0.6442(10) 0.0705(4) 0.121(8) Uani 1 1 d .
H33A H 1.2109 0.6079 0.0811 0.182 Uiso 1 1 calc R
H33B H 1.2529 0.6833 0.0630 0.182 Uiso 1 1 calc R
H33C H 1.1656 0.6149 0.0568 0.182 Uiso 1 1 calc R
O18 O 0.8251(12) 0.2003(12) 0.0436(3) 0.172(7) Uani 1 1 d .
O19 O 1.0120(9) 0.4765(9) 0.2126(3) 0.140(5) Uani 1 1 d .
O20 O 0.9990(10) 0.5901(9) 0.2120(4) 0.184(8) Uani 1 1 d .
C34 C 0.9677(7) 0.5108(7) 0.2063(3) 0.052(3) Uani 1 1 d .
C35 C 1.1698(15) 0.7425(14) 0.0686(4) 0.147(9) Uiso 1 1 d .
H35A H 1.1508 0.7736 0.0775 0.220 Uiso 1 1 calc R
H35B H 1.1351 0.7149 0.0542 0.220 Uiso 1 1 calc R
H35C H 1.2231 0.7773 0.0623 0.220 Uiso 1 1 calc R
C36 C 0.9857(8) 0.4003(8) 0.0734(2) 0.058(4) Uani 1 1 d .
H36A H 0.9347 0.3876 0.0662 0.086 Uiso 1 1 calc R
H36B H 1.0197 0.4574 0.0742 0.086 Uiso 1 1 calc R
H36C H 0.9783 0.3786 0.0907 0.086 Uiso 1 1 calc R
C37 C 1.0214(8) 0.3672(8) 0.0576(3) 0.064(4) Uani 1 1 d .
N1 N 1.0498(10) 0.3419(10) 0.0453(3) 0.110(5) Uani 1 1 d .
C42 C 0.6667 0.3333 0.2893(4) 0.038(5) Uani 1 3 d S
C40 C 0.6667 0.3333 0.3184(4) 0.055(6) Uani 1 3 d S
C41 C 0.6065(10) 0.2532(9) 0.3278(3) 0.088(5) Uani 1 1 d .
H41A H 0.5548 0.2398 0.3211 0.132 Uiso 1 1 calc R
H41B H 0.6053 0.2533 0.3465 0.132 Uiso 1 1 calc R
H41C H 0.6204 0.2145 0.3219 0.132 Uiso 1 1 calc R
C39 C 0.643(4) 0.2699(16) 0.2755(4) 0.25(2) Uani 1 1 d .
C38 C 0.638(4) 0.2677(15) 0.2478(4) 0.25(2) Uani 1 1 d .
O22 O 0.567(2) 0.1343(18) 0.2490(8) 0.37(2) Uani 1 1 d .
O23 O 0.759(2) 0.960(3) 0.0296(8) 0.49(4) Uani 1 1 d .
O24 O 0.0000 0.0000 0.0000 0.32(4) Uani 1 6 d S
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Ni1 O2 98.1(3) . .
O3 Ni1 O1 100.8(3) . .
O2 Ni1 O1 86.3(3) . .
O3 Ni1 O9 93.3(3) . .
O2 Ni1 O9 167.8(3) . .
O1 Ni1 O9 95.6(3) . .
O3 Ni1 O4 86.4(3) . .
O2 Ni1 O4 97.2(3) . .
O1 Ni1 O4 171.5(3) . .
O9 Ni1 O4 79.3(2) . .
O3 Ni1 O5 162.9(4) . .
O2 Ni1 O5 91.3(3) . .
O1 Ni1 O5 94.1(3) . .
O9 Ni1 O5 76.6(3) . .
O4 Ni1 O5 78.2(3) . .
O3 Ni1 Ni4 116.4(3) . .
O2 Ni1 Ni4 122.3(2) . .
O1 Ni1 Ni4 126.1(2) . .
O9 Ni1 Ni4 47.55(17) . .
O4 Ni1 Ni4 45.71(17) . .
O5 Ni1 Ni4 46.7(2) . .
O8 Ni2 O14 99.6(3) . .
O8 Ni2 O15 100.5(3) . .
O14 Ni2 O15 88.2(3) . .
O8 Ni2 O11 162.1(3) . .
O14 Ni2 O11 92.2(3) . .
O15 Ni2 O11 93.2(3) . .
O8 Ni2 O16 89.7(3) . .
O14 Ni2 O16 169.7(3) . .
O15 Ni2 O16 94.6(3) . .
O11 Ni2 O16 77.7(3) . .
O8 Ni2 O10 88.1(2) . .
O14 Ni2 O10 97.9(3) . .
O15 Ni2 O10 168.6(3) . .
O11 Ni2 O10 76.9(3) . .
O16 Ni2 O10 77.8(2) . .
O8 Ni2 Ni3 115.26(19) . .
O14 Ni2 Ni3 124.3(2) . .
O15 Ni2 Ni3 123.2(2) . .
O11 Ni2 Ni3 46.94(19) . .
O16 Ni2 Ni3 46.36(18) . .
O10 Ni2 Ni3 45.54(17) . .
O12 Ni3 O8 99.0(3) . 2_655
O12 Ni3 O13 87.7(3) . .
O8 Ni3 O13 100.4(3) 2_655 .
O12 Ni3 O10 96.8(3) . .
O8 Ni3 O10 89.8(3) 2_655 .
O13 Ni3 O10 168.1(3) . .
O12 Ni3 O16 168.6(3) . .
O8 Ni3 O16 91.4(3) 2_655 .
O13 Ni3 O16 94.9(3) . .
O10 Ni3 O16 78.6(2) . .
O12 Ni3 O11 91.7(3) . .
O8 Ni3 O11 164.1(3) 2_655 .
O13 Ni3 O11 91.7(3) . .
O10 Ni3 O11 77.2(3) . .
O16 Ni3 O11 77.2(3) . .
O12 Ni3 Ni2 123.4(2) . .
O8 Ni3 Ni2 117.87(19) 2_655 .
O13 Ni3 Ni2 122.0(2) . .
O10 Ni3 Ni2 46.61(18) . .
O16 Ni3 Ni2 46.29(17) . .
O11 Ni3 Ni2 46.27(18) . .
O7 Ni4 O8 100.2(3) . .
O7 Ni4 O6 88.1(3) . .
O8 Ni4 O6 97.6(3) . .
O7 Ni4 O4 169.9(3) . .
O8 Ni4 O4 87.7(3) . .
O6 Ni4 O4 97.1(3) . .
O7 Ni4 O5 91.7(3) . .
O8 Ni4 O5 164.1(3) . .
O6 Ni4 O5 93.2(3) . .
O4 Ni4 O5 79.4(3) . .
O7 Ni4 O9 94.1(3) . .
O8 Ni4 O9 92.8(2) . .
O6 Ni4 O9 168.8(3) . .
O4 Ni4 O9 79.1(2) . .
O5 Ni4 O9 75.8(3) . .
O7 Ni4 Ni1 123.1(2) . .
O8 Ni4 Ni1 117.10(18) . .
O6 Ni4 Ni1 124.2(2) . .
O4 Ni4 Ni1 46.92(18) . .
O5 Ni4 Ni1 47.03(19) . .
O9 Ni4 Ni1 46.13(17) . .
O16 P5 O16 111.2(3) 3_665 2_655
O16 P5 O16 111.2(3) 3_665 .
O16 P5 O16 111.2(3) 2_655 .
O16 P5 C1 107.7(3) 3_665 .
O16 P5 C1 107.7(3) 2_655 .
O16 P5 C1 107.7(3) . .
O4 P6 O10 112.1(4) 2_655 .
O4 P6 O9 110.4(4) 2_655 .
O10 P6 O9 110.6(4) . .
O4 P6 C16 106.6(4) 2_655 .
O10 P6 C16 106.8(4) . .
O9 P6 C16 110.1(4) . .
P5 O16 Ni2 136.8(4) . .
P5 O16 Ni3 134.3(4) . .
Ni2 O16 Ni3 87.3(2) . .
P6 O9 Ni1 133.6(4) . .
P6 O9 Ni4 134.1(4) . .
Ni1 O9 Ni4 86.3(2) . .
P6 O10 Ni3 133.0(4) . .
P6 O10 Ni2 138.7(4) . .
Ni3 O10 Ni2 87.9(2) . .
P6 O4 Ni4 134.0(4) 3_665 .
P6 O4 Ni1 138.6(4) 3_665 .
Ni4 O4 Ni1 87.4(2) . .
C2 O12 Ni3 134.1(7) . .
C2 O6 Ni4 134.2(7) 3_665 .
Ni2 O8 Ni3 117.1(3) . 3_665
Ni2 O8 Ni4 117.1(3) . .
Ni3 O8 Ni4 119.4(3) 3_665 .
C12 O1 Ni1 132.0(7) . .
C4 O15 Ni2 132.4(7) . .
C21 O14 Ni2 133.3(7) . .
C21 O7 Ni4 133.3(7) . .
C4 O13 Ni3 133.2(8) 2_655 .
C3 O5 Ni4 134.7(8) . .
C3 O5 Ni1 132.7(7) . .
Ni4 O5 Ni1 86.2(3) . .
C12 O2 Ni1 135.6(7) 3_665 .
Ni1 O3 Ni1 117.73(17) . 3_665
Ni1 O3 Ni1 117.73(17) . 2_655
Ni1 O3 Ni1 117.73(17) 3_665 2_655
C34 O11 Ni2 136.8(7) . .
C34 O11 Ni3 136.1(7) . .
Ni2 O11 Ni3 86.8(3) . .
C38 C1 C38 93.6(16) . 2_655
C38 C1 C38 93.6(16) . 3_665
C38 C1 C38 93.6(16) 2_655 3_665
C38 C1 P5 122.7(12) . .
C38 C1 P5 122.7(12) 2_655 .
C38 C1 P5 122.7(12) 3_665 .
O6 C2 O12 126.4(9) 2_655 .
O6 C2 C5 117.4(11) 2_655 .
O12 C2 C5 116.1(11) . .
O5 C3 O17 120.3(12) . .
O5 C3 O18 121.1(12) . .
O17 C3 O18 118.5(13) . .
O13 C4 O15 127.4(11) 3_665 .
O13 C4 C20 115.2(11) 3_665 .
O15 C4 C20 117.4(11) . .
C30 C5 C25 124.2(18) . .
C30 C5 C29 104.3(15) . .
C25 C5 C29 99.3(16) . .
C30 C5 C2 112.4(15) . .
C25 C5 C2 107.0(14) . .
C29 C5 C2 107.8(13) . .
C6 C7 C8 121.2(10) . .
C35 C11 C18 110.5(15) . .
C35 C11 C33 102.7(14) . .
C18 C11 C33 110.0(15) . .
C35 C11 C8 112.3(13) . .
C18 C11 C8 112.8(13) . .
C33 C11 C8 108.0(10) . .
C16 C10 C17 121.1(10) . .
C17 C8 C7 117.5(10) . .
C17 C8 C11 120.8(10) . .
C7 C8 C11 121.7(10) . .
C7 C6 C16 120.8(10) . .
C28 C13 C15 109.2(11) . .
C28 C13 C12 108.7(10) . .
C15 C13 C12 109.1(10) . .
C28 C13 C14 109.7(11) . .
C15 C13 C14 108.5(11) . .
C12 C13 C14 111.6(10) . .
O1 C12 O2 124.5(10) . 2_655
O1 C12 C13 119.5(11) . .
O2 C12 C13 116.0(11) 2_655 .
C8 C17 C10 121.6(11) . .
C10 C16 C6 117.8(10) . .
C10 C16 P6 121.0(8) . .
C6 C16 P6 121.2(8) . .
C26 C20 C31 110.5(19) . .
C26 C20 C32 114(2) . .
C31 C20 C32 105(2) . .
C26 C20 C4 111.6(13) . .
C31 C20 C4 110.0(13) . .
C32 C20 C4 105.3(16) . .
C23 C22 C24 112.2(14) . .
C23 C22 C27 111.3(14) . .
C24 C22 C27 105.6(14) . .
C23 C22 C21 111.8(10) . .
C24 C22 C21 106.3(11) . .
C27 C22 C21 109.3(10) . .
O7 C21 O14 125.6(10) . .
O7 C21 C22 117.0(10) . .
O14 C21 C22 117.3(10) . .
O11 C34 O19 120.6(11) . .
O11 C34 O20 121.8(12) . .
O19 C34 O20 117.5(13) . .
N1 C37 C36 179(2) . .
C39 C42 C39 92.6(16) . 2_655
C39 C42 C39 92.6(16) . 3_665
C39 C42 C39 92.6(16) 2_655 3_665
C39 C42 C40 123.4(12) . .
C39 C42 C40 123.4(12) 2_655 .
C39 C42 C40 123.4(12) 3_665 .
C41 C40 C41 109.9(9) . 2_655
C41 C40 C41 109.9(9) . 3_665
C41 C40 C41 109.9(9) 2_655 3_665
C41 C40 C42 109.1(9) . .
C41 C40 C42 109.1(9) 2_655 .
C41 C40 C42 109.1(9) 3_665 .
C42 C39 C38 124(2) . .
C38 C39 C39 90(2) . 3_665
C38 C39 C39 92(2) . 2_655
C39 C39 C39 59.999(15) 3_665 2_655
C1 C38 C39 121(2) . .
C39 C38 C38 90(2) . 3_665
C39 C38 C38 88(2) . 2_655
C38 C38 C38 60.001(14) 3_665 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O3 1.999(2) .
Ni1 O2 2.005(7) .
Ni1 O1 2.008(7) .
Ni1 O9 2.099(6) .
Ni1 O4 2.125(7) .
Ni1 O5 2.131(7) .
Ni1 Ni4 2.9060(18) .
Ni2 O8 1.994(6) .
Ni2 O14 2.011(7) .
Ni2 O15 2.022(7) .
Ni2 O11 2.114(7) .
Ni2 O16 2.114(6) .
Ni2 O10 2.124(6) .
Ni2 Ni3 2.9207(17) .
Ni3 O12 1.998(7) .
Ni3 O8 2.000(6) 2_655
Ni3 O13 2.008(7) .
Ni3 O10 2.086(6) .
Ni3 O16 2.116(6) .
Ni3 O11 2.138(7) .
Ni4 O7 1.994(7) .
Ni4 O8 2.013(6) .
Ni4 O6 2.042(7) .
Ni4 O4 2.082(6) .
Ni4 O5 2.121(7) .
Ni4 O9 2.149(6) .
P5 O16 1.517(7) 3_665
P5 O16 1.517(7) 2_655
P5 O16 1.518(7) .
P5 C1 1.769(17) .
P6 O4 1.523(7) 2_655
P6 O10 1.522(7) .
P6 O9 1.525(7) .
P6 C16 1.801(10) .
O4 P6 1.523(7) 3_665
O12 C2 1.257(14) .
O6 C2 1.252(14) 3_665
O8 Ni3 2.000(6) 3_665
O1 C12 1.250(14) .
O15 C4 1.257(14) .
O14 C21 1.271(13) .
O7 C21 1.253(13) .
O13 C4 1.249(14) 2_655
O5 C3 1.252(13) .
O2 C12 1.280(14) 3_665
O3 Ni1 1.999(2) 3_665
O3 Ni1 1.999(2) 2_655
O11 C34 1.231(13) .
C1 C38 1.33(3) .
C1 C38 1.34(8) 2_655
C1 C38 1.34(8) 3_665
C2 O6 1.252(14) 2_655
C2 C5 1.553(16) .
C3 O17 1.330(18) .
C3 O18 1.438(18) .
C4 O13 1.249(14) 3_665
C4 C20 1.551(18) .
C5 C30 1.44(3) .
C5 C25 1.47(3) .
C5 C29 1.53(2) .
C7 C6 1.387(15) .
C7 C8 1.398(15) .
C11 C35 1.49(2) .
C11 C18 1.46(2) .
C11 C33 1.502(19) .
C11 C8 1.528(15) .
C10 C16 1.385(14) .
C10 C17 1.388(15) .
C8 C17 1.383(15) .
C6 C16 1.400(15) .
C13 C28 1.513(17) .
C13 C15 1.519(17) .
C13 C12 1.520(16) .
C13 C14 1.522(17) .
C12 O2 1.280(14) 2_655
C20 C26 1.45(2) .
C20 C31 1.49(2) .
C20 C32 1.50(3) .
C22 C23 1.481(18) .
C22 C24 1.51(2) .
C22 C27 1.510(18) .
C22 C21 1.529(15) .
O19 C34 1.383(17) .
O20 C34 1.396(18) .
C36 C37 1.438(19) .
C37 N1 1.119(17) .
C42 C39 1.31(3) .
C42 C39 1.31(3) 2_655
C42 C39 1.31(8) 3_665
C42 C40 1.52(3) .
C40 C41 1.505(15) .
C40 C41 1.505(15) 2_655
C40 C41 1.505(15) 3_665
C39 C38 1.45(3) .
C39 C39 1.90(10) 3_665
C39 C39 1.89(4) 2_655
C38 C38 1.95(9) 3_665
C38 C38 1.95(9) 2_655
