#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:58:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179945 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/40/7024003.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_7024003
loop_
_publ_author_name
'Safin, Damir A.'
'Babashkina, Maria G.'
'Robeyns, Koen'
'Rouzières, Mathieu'
'Clérac, Rodolphe'
'Garcia, Yann'
_publ_section_title
;
 From a mononuclear Ni(II) precursor to antiferromagnetically coupled
 trinuclear double-stranded helicates.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16470
_journal_page_last               16473
_journal_paper_doi               10.1039/c3dt52387j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C52 H52 Br4 N8 Ni3 O10 P2 S4'
_chemical_formula_sum            'C52 H52 Br4 N8 Ni3 O10 P2 S4'
_chemical_formula_weight         1634.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 130.11(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.853(19)
_cell_length_b                   10.6228(11)
_cell_length_c                   23.605(13)
_cell_measurement_reflns_used    1259
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      17.5207
_cell_measurement_theta_min      3.0349
_cell_volume                     6492(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '80 images, ΔΦ 2.5° '
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5550
_diffrn_reflns_theta_full        15.50
_diffrn_reflns_theta_max         15.50
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    3.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellow translucent'
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         1429
_refine_ls_number_restraints     365
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0864P)²+122.1993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                1000
_reflns_number_total             1429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52387j.txt
_cod_data_source_block           safin144
_cod_original_cell_volume        6493(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7024003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.10551(7) 0.7829(2) 0.40131(11) 0.0948(8) Uani 1 1 d U
S2 S 0.11034(15) 1.0115(4) 0.4412(2) 0.1019(15) Uani 1 1 d U
P3 P 0.15615(16) 0.9255(5) 0.5362(3) 0.1002(15) Uani 1 1 d U
O4 O 0.1399(3) 0.9326(7) 0.5848(5) 0.099(3) Uani 1 1 d DU
C5 C 0.1248(2) 1.0529(10) 0.5941(5) 0.124(5) Uani 1 1 d DU
H5 H 0.1208 1.1151 0.5589 0.149 Uiso 1 1 calc R
C6 C 0.0742(3) 1.0360(15) 0.5763(7) 0.138(7) Uani 1 1 d DU
H6A H 0.0789 0.9836 0.6144 0.207 Uiso 1 1 calc R
H6B H 0.0498 0.9949 0.5280 0.207 Uiso 1 1 calc R
H6C H 0.0606 1.1184 0.5749 0.207 Uiso 1 1 calc R
C7 C 0.1665(4) 1.0957(17) 0.6712(6) 0.172(7) Uani 1 1 d DU
H7A H 0.1577 1.1789 0.6783 0.257 Uiso 1 1 calc R
H7B H 0.1991 1.1008 0.6804 0.257 Uiso 1 1 calc R
H7C H 0.1701 1.0356 0.7058 0.257 Uiso 1 1 calc R
O8 O 0.2151(2) 0.9767(10) 0.5917(4) 0.105(3) Uani 1 1 d DU
C9 C 0.2478(3) 0.9720(9) 0.5722(5) 0.129(5) Uani 1 1 d DU
H9 H 0.2356 0.9053 0.5342 0.155 Uiso 1 1 calc R
C10 C 0.2978(5) 0.9357(11) 0.6441(6) 0.172(8) Uani 1 1 d DU
H10A H 0.3242 0.9974 0.6581 0.259 Uiso 1 1 calc R
H10B H 0.3079 0.8523 0.6397 0.259 Uiso 1 1 calc R
H10C H 0.2942 0.9333 0.6821 0.259 Uiso 1 1 calc R
C11 C 0.2490(5) 1.0961(10) 0.5448(7) 0.199(7) Uani 1 1 d DU
H11A H 0.2591 1.1610 0.5816 0.298 Uiso 1 1 calc R
H11B H 0.2146 1.1156 0.4981 0.298 Uiso 1 1 calc R
H11C H 0.2739 1.0940 0.5367 0.298 Uiso 1 1 calc R
N12 N 0.1519(4) 0.7738(12) 0.5158(6) 0.091(3) Uani 1 1 d U
C13 C 0.1755(6) 0.6744(18) 0.5554(10) 0.119(6) Uani 1 1 d U
S14 S 0.2208(2) 0.6891(5) 0.6526(3) 0.145(2) Uani 1 1 d U
N15 N 0.16998(9) 0.5592(12) 0.5306(3) 0.097(4) Uani 1 1 d DU
H15 H 0.1897 0.5021 0.5650 0.116 Uiso 1 1 calc R
C16 C 0.13736(8) 0.5133(11) 0.4573(2) 0.100(5) Uani 1 1 d DU
C17 C 0.13827(18) 0.3830(12) 0.4569(4) 0.108(5) Uani 1 1 d DU
H17 H 0.1587 0.3356 0.5015 0.129 Uiso 1 1 calc R
C18 C 0.1079(3) 0.3253(14) 0.3882(5) 0.110(5) Uani 1 1 d DU
H18 H 0.1076 0.2361 0.3853 0.132 Uiso 1 1 calc R
C19 C 0.0782(3) 0.3947(11) 0.3244(6) 0.105(5) Uani 1 1 d DU
H19 H 0.0566 0.3571 0.2766 0.125 Uiso 1 1 calc R
C20 C 0.0819(3) 0.5232(12) 0.3346(5) 0.089(4) Uani 1 1 d DU
N21 N 0.1099(2) 0.5882(10) 0.3984(5) 0.088(3) Uani 1 1 d DU
N22 N 0.0534(3) 0.5983(12) 0.2720(6) 0.087(3) Uani 1 1 d DU
C23 C 0.0614(2) 0.5868(5) 0.2245(6) 0.080(4) Uani 1 1 d DU
H23 H 0.0905 0.5362 0.2426 0.096 Uiso 1 1 calc R
C24 C 0.0357(2) 0.6340(4) 0.1520(4) 0.095(4) Uani 1 1 d GDU
C25 C 0.0576(2) 0.6038(5) 0.1203(5) 0.097(4) Uani 1 1 d GDU
H25 H 0.0882 0.5545 0.1471 0.116 Uiso 1 1 calc R
C26 C 0.0348(3) 0.6457(6) 0.0493(5) 0.084(4) Uani 1 1 d GDU
C27 C -0.0099(3) 0.7179(7) 0.0101(4) 0.097(5) Uani 1 1 d GDU
H27 H -0.0255 0.7465 -0.0383 0.116 Uiso 1 1 calc R
C28 C -0.0319(3) 0.7481(6) 0.0419(4) 0.087(4) Uani 1 1 d GDU
H28 H -0.0624 0.7974 0.0151 0.104 Uiso 1 1 calc R
C29 C -0.0091(2) 0.7062(5) 0.1128(4) 0.075(4) Uani 1 1 d GDU
O30 O -0.0297(3) 0.7376(7) 0.1443(5) 0.087(3) Uani 1 1 d DU
Br31 Br 0.06231(6) 0.61182(19) 0.00236(9) 0.1185(7) Uani 1 1 d DU
O32 O 0.1697(3) 0.8120(10) 0.4090(5) 0.102(3) Uani 1 1 d U
C33 C 0.16821(16) 0.8957(6) 0.3714(3) 0.087(4) Uani 1 1 d DU
H33 H 0.2012 0.9132 0.3862 0.104 Uiso 1 1 calc R
C34 C 0.1295(2) 0.9698(6) 0.3126(2) 0.089(4) Uani 1 1 d GDU
C35 C 0.0778(2) 0.9433(7) 0.2757(3) 0.077(4) Uani 1 1 d GDU
C36 C 0.0394(2) 1.0186(9) 0.2170(4) 0.083(4) Uani 1 1 d GDU
H36 H 0.0041 1.0005 0.1917 0.099 Uiso 1 1 calc R
C37 C 0.0526(3) 1.1204(8) 0.1951(3) 0.080(4) Uani 1 1 d GDU
H37 H 0.0263 1.1719 0.1549 0.096 Uiso 1 1 calc R
C38 C 0.1042(4) 1.1470(6) 0.2320(4) 0.096(5) Uani 1 1 d GDU
C39 C 0.1427(3) 1.0717(6) 0.2908(3) 0.090(4) Uani 1 1 d GDU
H39 H 0.1779 1.0898 0.3160 0.108 Uiso 1 1 calc R
O40 O 0.0640(3) 0.8487(8) 0.2949(4) 0.091(3) Uani 1 1 d DU
Br41 Br 0.12347(7) 1.2820(2) 0.20375(10) 0.1291(8) Uani 1 1 d DU
Ni42 Ni 0.0000 0.7315(3) 0.2500 0.0909(10) Uani 1 2 d SU
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'
S S 0.1246 0.1234 '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'
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
O40 Ni1 N12 162.7(4) . .
O40 Ni1 N21 107.8(4) . .
N12 Ni1 N21 89.2(4) . .
O40 Ni1 O32 84.9(4) . .
N12 Ni1 O32 91.2(4) . .
N21 Ni1 O32 93.3(4) . .
O40 Ni1 O30 78.6(4) . 2
N12 Ni1 O30 107.9(4) . 2
N21 Ni1 O30 81.1(3) . 2
O32 Ni1 O30 159.9(4) . 2
O40 Ni1 S2 87.6(3) . .
N12 Ni1 S2 75.6(4) . .
N21 Ni1 S2 164.4(3) . .
O32 Ni1 S2 90.6(3) . .
O30 Ni1 S2 99.9(3) 2 .
P3 S2 Ni1 78.1(2) . .
O4 P3 O8 102.9(5) . .
O4 P3 N12 104.9(6) . .
O8 P3 N12 113.0(6) . .
O4 P3 S2 115.3(4) . .
O8 P3 S2 115.2(5) . .
N12 P3 S2 105.4(5) . .
C5 O4 P3 118.8(8) . .
O4 C5 C7 107.9(9) . .
O4 C5 C6 107.8(10) . .
C7 C5 C6 113.1(8) . .
O4 C5 H5 109.3 . .
C7 C5 H5 109.3 . .
C6 C5 H5 109.3 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 O8 P3 121.8(7) . .
O8 C9 C10 100.8(10) . .
O8 C9 C11 110.3(11) . .
C10 C9 C11 113.7(7) . .
O8 C9 H9 110.5 . .
C10 C9 H9 110.5 . .
C11 C9 H9 110.5 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 N12 P3 133.3(12) . .
C13 N12 Ni1 125.3(12) . .
P3 N12 Ni1 100.6(6) . .
N12 C13 N15 126.5(16) . .
N12 C13 S14 118.9(14) . .
N15 C13 S14 114.6(12) . .
C13 N15 C16 129.9(11) . .
C13 N15 H15 115.1 . .
C16 N15 H15 115.1 . .
N21 C16 C17 126.5(7) . .
N21 C16 N15 123.0(11) . .
C17 C16 N15 110.5(8) . .
C18 C17 C16 116.6(9) . .
C18 C17 H17 121.7 . .
C16 C17 H17 121.7 . .
C19 C18 C17 121.1(13) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 C20 114.9(11) . .
C18 C19 H19 122.5 . .
C20 C19 H19 122.5 . .
N21 C20 C19 128.6(11) . .
N21 C20 N22 113.8(11) . .
C19 C20 N22 117.6(10) . .
C16 N21 C20 112.3(10) . .
C16 N21 Ni1 125.3(7) . .
C20 N21 Ni1 122.3(8) . .
C23 N22 C20 118.0(9) . .
C23 N22 Ni42 118.2(8) . .
C20 N22 Ni42 123.8(8) . .
N22 C23 C24 133.7(8) . .
N22 C23 H23 113.2 . .
C24 C23 H23 113.2 . .
C25 C24 C29 120.0 . .
C25 C24 C23 116.3(6) . .
C29 C24 C23 123.7(6) . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 Br31 123.1(5) . .
C27 C26 Br31 116.9(5) . .
C26 C27 C28 120.0 . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
O30 C29 C28 120.1(5) . .
O30 C29 C24 119.9(5) . .
C28 C29 C24 120.0 . .
C29 O30 Ni42 131.0(6) . .
C29 O30 Ni1 132.0(6) . 2
Ni42 O30 Ni1 96.5(4) . 2
C33 O32 Ni1 119.2(6) . .
O32 C33 C34 134.6(6) . .
O32 C33 H33 112.7 . .
C34 C33 H33 112.7 . .
C33 C34 C35 120.6(5) . .
C33 C34 C39 119.4(5) . .
C35 C34 C39 120.0 . .
O40 C35 C34 121.7(5) . .
O40 C35 C36 118.3(5) . .
C34 C35 C36 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 Br41 121.3(5) . .
C39 C38 Br41 118.7(5) . .
C38 C39 C34 120.0 . .
C38 C39 H39 120.0 . .
C34 C39 H39 120.0 . .
C35 O40 Ni1 124.7(5) . .
C35 O40 Ni42 139.9(6) . .
Ni1 O40 Ni42 95.0(4) . .
O30 Ni42 O30 176.3(5) 2 .
O30 Ni42 N22 93.0(4) 2 .
O30 Ni42 N22 89.5(4) . .
O30 Ni42 N22 89.5(4) 2 2
O30 Ni42 N22 93.0(4) . 2
N22 Ni42 N22 94.3(6) . 2
O30 Ni42 O40 79.9(4) 2 .
O30 Ni42 O40 97.9(3) . .
N22 Ni42 O40 80.2(4) . .
N22 Ni42 O40 167.7(4) 2 .
O30 Ni42 O40 97.9(3) 2 2
O30 Ni42 O40 79.9(4) . 2
N22 Ni42 O40 167.7(4) . 2
N22 Ni42 O40 80.2(4) 2 2
O40 Ni42 O40 107.2(5) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O40 2.055(9) .
Ni1 N12 2.075(11) .
Ni1 N21 2.078(11) .
Ni1 O32 2.082(10) .
Ni1 O30 2.101(9) 2
Ni1 S2 2.572(5) .
S2 P3 1.948(6) .
P3 O4 1.560(11) .
P3 O8 1.620(8) .
P3 N12 1.662(13) .
O4 C5 1.444(8) .
C5 C7 1.485(9) .
C5 C6 1.490(9) .
C5 H5 1.0000 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
O8 C9 1.450(9) .
C9 C10 1.479(8) .
C9 C11 1.480(9) .
C9 H9 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
N12 C13 1.290(19) .
C13 N15 1.32(2) .
C13 S14 1.763(18) .
N15 C16 1.409(8) .
N15 H15 0.8800 .
C16 N21 1.329(10) .
C16 C17 1.385(13) .
C17 C18 1.383(12) .
C17 H17 0.9500 .
C18 C19 1.369(13) .
C18 H18 0.9500 .
C19 C20 1.377(13) .
C19 H19 0.9500 .
C20 N21 1.343(11) .
C20 N22 1.383(15) .
N22 C23 1.318(17) .
N22 Ni42 2.079(11) .
C23 C24 1.422(14) .
C23 H23 0.9500 .
C24 C25 1.3900 .
C24 C29 1.3900 .
C25 C26 1.3900 .
C25 H25 0.9500 .
C26 C27 1.3900 .
C26 Br31 1.885(8) .
C27 C28 1.3900 .
C27 H27 0.9500 .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 O30 1.351(12) .
O30 Ni42 2.002(9) .
O30 Ni1 2.101(9) 2
O32 C33 1.234(12) .
C33 C34 1.386(7) .
C33 H33 0.9500 .
C34 C35 1.3900 .
C34 C39 1.3900 .
C35 O40 1.308(11) .
C35 C36 1.3900 .
C36 C37 1.3900 .
C36 H36 0.9500 .
C37 C38 1.3900 .
C37 H37 0.9500 .
C38 C39 1.3900 .
C38 Br41 1.868(8) .
C39 H39 0.9500 .
O40 Ni42 2.099(9) .
Ni42 O30 2.002(9) 2
Ni42 N22 2.079(11) 2
Ni42 O40 2.099(9) 2
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_4
O40 Ni1 S2 P3 -172.5(3) . .
N12 Ni1 S2 P3 3.4(4) . .
N21 Ni1 S2 P3 16.9(10) . .
O32 Ni1 S2 P3 -87.7(3) . .
O30 Ni1 S2 P3 109.5(3) 2 .
Ni1 S2 P3 O4 -119.4(4) . .
Ni1 S2 P3 O8 121.0(5) . .
Ni1 S2 P3 N12 -4.3(5) . .
O8 P3 O4 C5 79.5(7) . .
N12 P3 O4 C5 -162.1(6) . .
S2 P3 O4 C5 -46.7(7) . .
P3 O4 C5 C7 -108.3(10) . .
P3 O4 C5 C6 129.1(8) . .
O4 P3 O8 C9 172.4(8) . .
N12 P3 O8 C9 59.9(11) . .
S2 P3 O8 C9 -61.3(10) . .
P3 O8 C9 C10 -140.3(8) . .
P3 O8 C9 C11 99.2(10) . .
O4 P3 N12 C13 -62.7(18) . .
O8 P3 N12 C13 49(2) . .
S2 P3 N12 C13 175.1(17) . .
O4 P3 N12 Ni1 127.4(5) . .
O8 P3 N12 Ni1 -121.3(5) . .
S2 P3 N12 Ni1 5.3(6) . .
O40 Ni1 N12 C13 -161.0(14) . .
N21 Ni1 N12 C13 8.7(14) . .
O32 Ni1 N12 C13 -84.6(15) . .
O30 Ni1 N12 C13 89.0(14) 2 .
S2 Ni1 N12 C13 -175.0(15) . .
O40 Ni1 N12 P3 10.0(17) . .
N21 Ni1 N12 P3 179.6(5) . .
O32 Ni1 N12 P3 86.4(6) . .
O30 Ni1 N12 P3 -100.0(5) 2 .
S2 Ni1 N12 P3 -4.0(4) . .
P3 N12 C13 N15 -175.9(11) . .
Ni1 N12 C13 N15 -8(3) . .
P3 N12 C13 S14 3(3) . .
Ni1 N12 C13 S14 170.8(8) . .
N12 C13 N15 C16 -2(3) . .
S14 C13 N15 C16 179.3(5) . .
C13 N15 C16 N21 8.6(13) . .
C13 N15 C16 C17 -171.0(13) . .
N21 C16 C17 C18 0.5(6) . .
N15 C16 C17 C18 -179.9(4) . .
C16 C17 C18 C19 -0.6(9) . .
C17 C18 C19 C20 1.0(12) . .
C18 C19 C20 N21 -1.3(14) . .
C18 C19 C20 N22 179.0(8) . .
C17 C16 N21 C20 -0.7(8) . .
N15 C16 N21 C20 179.8(5) . .
C17 C16 N21 Ni1 175.3(5) . .
N15 C16 N21 Ni1 -4.2(7) . .
C19 C20 N21 C16 1.1(12) . .
N22 C20 N21 C16 -179.2(6) . .
C19 C20 N21 Ni1 -175.0(7) . .
N22 C20 N21 Ni1 4.7(11) . .
O40 Ni1 N21 C16 174.1(6) . .
N12 Ni1 N21 C16 -2.6(7) . .
O32 Ni1 N21 C16 88.5(6) . .
O30 Ni1 N21 C16 -110.9(7) 2 .
S2 Ni1 N21 C16 -15.8(14) . .
O40 Ni1 N21 C20 -10.3(8) . .
N12 Ni1 N21 C20 173.0(8) . .
O32 Ni1 N21 C20 -95.9(7) . .
O30 Ni1 N21 C20 64.7(7) 2 .
S2 Ni1 N21 C20 159.8(7) . .
N21 C20 N22 C23 122.0(10) . .
C19 C20 N22 C23 -58.3(12) . .
N21 C20 N22 Ni42 -56.3(10) . .
C19 C20 N22 Ni42 123.4(9) . .
C20 N22 C23 C24 170.5(6) . .
Ni42 N22 C23 C24 -11.1(12) . .
N22 C23 C24 C25 177.7(8) . .
N22 C23 C24 C29 -2.6(8) . .
C29 C24 C25 C26 0.0 . .
C23 C24 C25 C26 179.71(16) . .
C24 C25 C26 C27 0.0 . .
C24 C25 C26 Br31 179.0(3) . .
C25 C26 C27 C28 0.0 . .
Br31 C26 C27 C28 -179.0(3) . .
C26 C27 C28 C29 0.0 . .
C27 C28 C29 O30 178.6(4) . .
C27 C28 C29 C24 0.0 . .
C25 C24 C29 O30 -178.6(4) . .
C23 C24 C29 O30 1.7(5) . .
C25 C24 C29 C28 0.0 . .
C23 C24 C29 C28 -179.68(17) . .
C28 C29 O30 Ni42 -163.4(4) . .
C24 C29 O30 Ni42 15.2(8) . .
C28 C29 O30 Ni1 26.9(7) . 2
C24 C29 O30 Ni1 -154.4(5) . 2
O40 Ni1 O32 C33 29.2(8) . .
N12 Ni1 O32 C33 -133.9(8) . .
N21 Ni1 O32 C33 136.8(8) . .
O30 Ni1 O32 C33 63.9(15) 2 .
S2 Ni1 O32 C33 -58.3(8) . .
Ni1 O32 C33 C34 -12.3(12) . .
O32 C33 C34 C35 -10.8(9) . .
O32 C33 C34 C39 169.1(8) . .
C33 C34 C35 O40 0.2(5) . .
C39 C34 C35 O40 -179.7(5) . .
C33 C34 C35 C36 179.89(15) . .
C39 C34 C35 C36 0.0 . .
O40 C35 C36 C37 179.7(5) . .
C34 C35 C36 C37 0.0 . .
C35 C36 C37 C38 0.0 . .
C36 C37 C38 C39 0.0 . .
C36 C37 C38 Br41 179.4(4) . .
C37 C38 C39 C34 0.0 . .
Br41 C38 C39 C34 -179.4(4) . .
C33 C34 C39 C38 -179.89(15) . .
C35 C34 C39 C38 0.0 . .
C34 C35 O40 Ni1 32.3(8) . .
C36 C35 O40 Ni1 -147.3(4) . .
C34 C35 O40 Ni42 -157.5(6) . .
C36 C35 O40 Ni42 22.8(10) . .
N12 Ni1 O40 C35 36.5(17) . .
N21 Ni1 O40 C35 -132.6(6) . .
O32 Ni1 O40 C35 -40.8(7) . .
O30 Ni1 O40 C35 150.7(7) 2 .
S2 Ni1 O40 C35 50.1(6) . .
N12 Ni1 O40 Ni42 -137.1(13) . .
N21 Ni1 O40 Ni42 53.8(4) . .
O32 Ni1 O40 Ni42 145.6(4) . .
O30 Ni1 O40 Ni42 -22.9(3) 2 .
S2 Ni1 O40 Ni42 -123.6(3) . .
C29 O30 Ni42 N22 -22.1(7) . .
Ni1 O30 Ni42 N22 150.2(4) 2 .
C29 O30 Ni42 N22 -116.4(7) . 2
Ni1 O30 Ni42 N22 55.9(4) 2 2
C29 O30 Ni42 O40 58.0(7) . .
Ni1 O30 Ni42 O40 -129.7(3) 2 .
C29 O30 Ni42 O40 164.2(7) . 2
Ni1 O30 Ni42 O40 -23.6(3) 2 2
C23 N22 Ni42 O30 -159.6(7) . 2
C20 N22 Ni42 O30 18.8(9) . 2
C23 N22 Ni42 O30 17.7(8) . .
C20 N22 Ni42 O30 -164.0(9) . .
C23 N22 Ni42 N22 110.7(8) . 2
C20 N22 Ni42 N22 -71.0(9) . 2
C23 N22 Ni42 O40 -80.4(8) . .
C20 N22 Ni42 O40 98.0(9) . .
C23 N22 Ni42 O40 48(2) . 2
C20 N22 Ni42 O40 -133.7(17) . 2
C35 O40 Ni42 O30 -147.8(9) . 2
Ni1 O40 Ni42 O30 24.1(3) . 2
C35 O40 Ni42 O30 29.2(9) . .
Ni1 O40 Ni42 O30 -158.9(3) . .
C35 O40 Ni42 N22 117.3(9) . .
Ni1 O40 Ni42 N22 -70.8(4) . .
C35 O40 Ni42 N22 -178.6(17) . 2
Ni1 O40 Ni42 N22 -7(2) . 2
C35 O40 Ni42 O40 -52.6(8) . 2
Ni1 O40 Ni42 O40 119.2(4) . 2
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.279 0.135 0.314 60 12 ' '
2 0.279 -0.135 0.814 60 12 ' '
3 0.721 0.135 0.186 60 12 ' '
4 0.721 -0.135 0.686 60 12 ' '
5 0.221 0.365 0.686 60 12 ' '
6 0.779 0.365 0.814 60 12 ' '
7 0.221 0.635 0.186 60 12 ' '
8 0.779 0.635 0.314 60 12 ' '
