#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:47:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179815 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/11/7011126.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_7011126
loop_
_publ_author_name
'Harry Adams'
'Scott Clunas'
'David E. Fenton'
'Sharon E. Spey'
_publ_section_title
;
 The systematic generation of monodentate bridging ethanoates in
 dinuclear nickel(II) complexes of asymmetric compartmental ligands
;
_journal_issue                   3
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              441
_journal_page_last               448
_journal_paper_doi               10.1039/b107928j
_journal_year                    2002
_chemical_formula_sum            'C29 H33 N5 Ni2 O5 S'
_chemical_formula_weight         681.08
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.539(2)
_cell_angle_beta                 98.507(2)
_cell_angle_gamma                100.836(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9671(9)
_cell_length_b                   12.3749(13)
_cell_length_c                   14.4668(15)
_cell_measurement_temperature    150(2)
_cell_volume                     1538.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9542
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.7948
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1075P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                4920
_reflns_number_total             6990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107928j.txt
_cod_data_source_block           ifn130a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.53575(6) 0.61343(5) 0.23754(4) 0.03107(17) Uani 1 1 d . . .
Ni2 Ni 0.81398(5) 0.73588(4) 0.39302(4) 0.02930(17) Uani 1 1 d . . .
S1 S 0.61151(17) 0.23468(11) 0.17559(9) 0.0500(3) Uani 1 1 d . . .
O1 O 0.7619(3) 0.6801(3) 0.2510(2) 0.0335(6) Uani 1 1 d . . .
O2 O 0.7172(3) 0.8672(3) 0.3730(2) 0.0354(7) Uani 1 1 d . . .
O3 O 0.4901(3) 0.7671(3) 0.2910(2) 0.0348(7) Uani 1 1 d . . .
O4 O 0.6144(3) 0.6066(2) 0.38651(19) 0.0317(6) Uani 1 1 d . . .
O5 O 0.8462(3) 0.5729(3) 0.4197(2) 0.0386(7) Uani 1 1 d . . .
N1 N 1.0418(4) 0.8024(3) 0.3899(3) 0.0343(8) Uani 1 1 d . . .
N2 N 0.8383(4) 0.7847(3) 0.5379(2) 0.0320(8) Uani 1 1 d . . .
N3 N 0.3069(4) 0.5373(3) 0.2376(3) 0.0358(8) Uani 1 1 d . . .
N4 N 0.4921(4) 0.6545(3) 0.1075(2) 0.0382(9) Uani 1 1 d . . .
N5 N 0.5738(4) 0.4554(3) 0.1937(2) 0.0383(9) Uani 1 1 d . . .
C1 C 0.8335(5) 0.7272(4) 0.1886(3) 0.0318(9) Uani 1 1 d . . .
C2 C 0.7587(6) 0.7416(4) 0.1003(3) 0.0413(11) Uani 1 1 d . . .
C3 C 0.8470(6) 0.7927(5) 0.0383(3) 0.0492(12) Uani 1 1 d . . .
H3A H 0.7947 0.8018 -0.0213 0.059 Uiso 1 1 calc R . .
C4 C 1.0036(6) 0.8298(5) 0.0597(4) 0.0491(12) Uani 1 1 d . . .
C5 C 1.0766(6) 0.8176(4) 0.1481(4) 0.0490(12) Uani 1 1 d . . .
H5A H 1.1847 0.8453 0.1658 0.059 Uiso 1 1 calc R . .
C6 C 0.9963(5) 0.7660(4) 0.2119(3) 0.0391(10) Uani 1 1 d . . .
C7 C 1.0819(5) 0.7428(4) 0.3024(3) 0.0425(11) Uani 1 1 d . . .
H7A H 1.0580 0.6615 0.3031 0.051 Uiso 1 1 calc R . .
H7B H 1.1942 0.7658 0.3038 0.051 Uiso 1 1 calc R . .
C8 C 1.1368(5) 0.7714(5) 0.4719(4) 0.0487(12) Uani 1 1 d . . .
H8A H 1.2463 0.7886 0.4643 0.058 Uiso 1 1 calc R . .
H8B H 1.1065 0.6898 0.4695 0.058 Uiso 1 1 calc R . .
C9 C 1.1246(5) 0.8284(5) 0.5686(3) 0.0462(12) Uani 1 1 d . . .
H9A H 1.1969 0.8035 0.6157 0.055 Uiso 1 1 calc R . .
H9B H 1.1633 0.9094 0.5715 0.055 Uiso 1 1 calc R . .
C10 C 0.9719(5) 0.8142(4) 0.6015(3) 0.0401(10) Uani 1 1 d . . .
C11 C 0.9703(6) 0.8384(4) 0.6988(4) 0.0504(13) Uani 1 1 d . . .
H11A H 1.0643 0.8566 0.7431 0.060 Uiso 1 1 calc R . .
C12 C 0.8308(7) 0.8354(4) 0.7300(3) 0.0520(13) Uani 1 1 d . . .
H12A H 0.8291 0.8523 0.7957 0.062 Uiso 1 1 calc R . .
C13 C 0.6961(6) 0.8081(4) 0.6662(3) 0.0429(11) Uani 1 1 d . . .
H13A H 0.5995 0.8062 0.6863 0.052 Uiso 1 1 calc R . .
C14 C 0.7050(5) 0.7834(4) 0.5714(3) 0.0372(10) Uani 1 1 d . . .
H14A H 0.6113 0.7644 0.5268 0.045 Uiso 1 1 calc R . .
C15 C 0.2669(5) 0.5206(4) 0.3218(3) 0.0419(11) Uani 1 1 d . . .
H15A H 0.3417 0.5498 0.3775 0.050 Uiso 1 1 calc R . .
C16 C 0.1245(5) 0.4639(5) 0.3317(4) 0.0506(13) Uani 1 1 d . . .
H16A H 0.1013 0.4541 0.3924 0.061 Uiso 1 1 calc R . .
C17 C 0.0149(6) 0.4211(5) 0.2495(4) 0.0599(15) Uani 1 1 d . . .
H17A H -0.0857 0.3824 0.2528 0.072 Uiso 1 1 calc R . .
C18 C 0.0564(6) 0.4363(5) 0.1644(5) 0.0636(16) Uani 1 1 d . . .
H18A H -0.0164 0.4069 0.1079 0.076 Uiso 1 1 calc R . .
C19 C 0.2036(5) 0.4941(4) 0.1583(4) 0.0475(12) Uani 1 1 d . . .
C20 C 0.2538(6) 0.5097(5) 0.0643(4) 0.0538(14) Uani 1 1 d . . .
H20A H 0.1623 0.4859 0.0132 0.065 Uiso 1 1 calc R . .
H20B H 0.3265 0.4606 0.0520 0.065 Uiso 1 1 calc R . .
C21 C 0.3315(5) 0.6298(5) 0.0604(4) 0.0488(12) Uani 1 1 d . . .
H21A H 0.3264 0.6406 -0.0066 0.059 Uiso 1 1 calc R . .
H21B H 0.2759 0.6820 0.0916 0.059 Uiso 1 1 calc R . .
C22 C 0.5928(6) 0.7062(4) 0.0654(3) 0.0431(11) Uani 1 1 d . . .
H22A H 0.5557 0.7232 0.0052 0.052 Uiso 1 1 calc R . .
C23 C 1.0973(7) 0.8804(6) -0.0089(4) 0.0690(17) Uani 1 1 d . . .
H23A H 1.0282 0.8830 -0.0674 0.104 Uiso 1 1 calc R . .
H23B H 1.1716 0.8347 -0.0236 0.104 Uiso 1 1 calc R . .
H23C H 1.1528 0.9561 0.0198 0.104 Uiso 1 1 calc R . .
C24 C 1.0802(6) 0.9225(4) 0.3895(4) 0.0466(11) Uani 1 1 d . . .
H24A H 1.1904 0.9457 0.3881 0.070 Uiso 1 1 calc R . .
H24B H 1.0561 0.9623 0.4468 0.070 Uiso 1 1 calc R . .
H24C H 1.0197 0.9401 0.3334 0.070 Uiso 1 1 calc R . .
C25 C 0.5791(5) 0.8553(4) 0.3302(3) 0.0374(10) Uani 1 1 d . . .
C26 C 0.5203(6) 0.9628(5) 0.3283(5) 0.0696(19) Uani 1 1 d . . .
H26A H 0.4137 0.9457 0.2940 0.104 Uiso 1 1 calc R . .
H26B H 0.5855 1.0131 0.2964 0.104 Uiso 1 1 calc R . .
H26C H 0.5239 0.9988 0.3933 0.104 Uiso 1 1 calc R . .
C27 C 0.7031(5) 0.5393(4) 0.4073(3) 0.0315(9) Uani 1 1 d . . .
C28 C 0.6306(6) 0.4227(4) 0.4185(3) 0.0455(11) Uani 1 1 d . . .
H28A H 0.7096 0.3777 0.4233 0.068 Uiso 1 1 calc R . .
H28B H 0.5500 0.3891 0.3634 0.068 Uiso 1 1 calc R . .
H28C H 0.5850 0.4253 0.4761 0.068 Uiso 1 1 calc R . .
C29 C 0.5893(5) 0.3647(4) 0.1858(3) 0.0352(10) Uani 1 1 d . . .
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'
Ni Ni 0.3393 1.1124 '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'
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 Ni1 N4 91.50(14) . . ?
O1 Ni1 N5 90.72(14) . . ?
N4 Ni1 N5 96.72(15) . . ?
O1 Ni1 N3 173.59(12) . . ?
N4 Ni1 N3 94.85(15) . . ?
N5 Ni1 N3 87.67(15) . . ?
O1 Ni1 O3 91.71(12) . . ?
N4 Ni1 O3 87.31(14) . . ?
N5 Ni1 O3 175.24(13) . . ?
N3 Ni1 O3 89.47(13) . . ?
O1 Ni1 O4 79.45(11) . . ?
N4 Ni1 O4 167.22(14) . . ?
N5 Ni1 O4 92.43(12) . . ?
N3 Ni1 O4 94.41(12) . . ?
O3 Ni1 O4 83.99(11) . . ?
O2 Ni2 O1 89.48(12) . . ?
O2 Ni2 N1 100.93(13) . . ?
O1 Ni2 N1 93.51(13) . . ?
O2 Ni2 N2 89.03(13) . . ?
O1 Ni2 N2 172.84(12) . . ?
N1 Ni2 N2 93.65(14) . . ?
O2 Ni2 O4 101.54(11) . . ?
O1 Ni2 O4 79.84(11) . . ?
N1 Ni2 O4 156.48(13) . . ?
N2 Ni2 O4 93.60(12) . . ?
O2 Ni2 O5 162.24(12) . . ?
O1 Ni2 O5 90.90(12) . . ?
N1 Ni2 O5 96.77(13) . . ?
N2 Ni2 O5 88.39(13) . . ?
O4 Ni2 O5 61.12(11) . . ?
O2 Ni2 C27 132.48(13) . . ?
O1 Ni2 C27 84.92(12) . . ?
N1 Ni2 C27 126.47(14) . . ?
N2 Ni2 C27 90.93(13) . . ?
O4 Ni2 C27 31.06(12) . . ?
O5 Ni2 C27 30.06(12) . . ?
C1 O1 Ni1 127.7(3) . . ?
C1 O1 Ni2 123.9(3) . . ?
Ni1 O1 Ni2 99.99(13) . . ?
C25 O2 Ni2 122.1(3) . . ?
C25 O3 Ni1 130.4(3) . . ?
C27 O4 Ni2 89.6(2) . . ?
C27 O4 Ni1 118.8(3) . . ?
Ni2 O4 Ni1 91.39(11) . . ?
C27 O5 Ni2 89.7(2) . . ?
C24 N1 C8 111.2(4) . . ?
C24 N1 C7 108.7(4) . . ?
C8 N1 C7 106.0(3) . . ?
C24 N1 Ni2 115.9(3) . . ?
C8 N1 Ni2 107.1(3) . . ?
C7 N1 Ni2 107.4(3) . . ?
C14 N2 C10 117.7(4) . . ?
C14 N2 Ni2 115.4(3) . . ?
C10 N2 Ni2 126.9(3) . . ?
C19 N3 C15 118.6(4) . . ?
C19 N3 Ni1 123.4(3) . . ?
C15 N3 Ni1 117.6(3) . . ?
C22 N4 C21 117.5(4) . . ?
C22 N4 Ni1 125.3(3) . . ?
C21 N4 Ni1 117.1(3) . . ?
C29 N5 Ni1 167.2(4) . . ?
O1 C1 C2 123.8(4) . . ?
O1 C1 C6 118.3(4) . . ?
C2 C1 C6 117.8(4) . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 C22 124.8(4) . . ?
C3 C2 C22 116.0(4) . . ?
C4 C3 C2 123.5(5) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C23 122.9(5) . . ?
C5 C4 C23 120.1(5) . . ?
C4 C5 C6 122.3(5) . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 C7 120.6(4) . . ?
C1 C6 C7 119.1(4) . . ?
N1 C7 C6 113.1(4) . . ?
N1 C8 C9 115.7(4) . . ?
C10 C9 C8 120.5(4) . . ?
N2 C10 C11 120.7(4) . . ?
N2 C10 C9 120.5(4) . . ?
C11 C10 C9 118.8(4) . . ?
C12 C11 C10 119.6(5) . . ?
C13 C12 C11 120.0(5) . . ?
C12 C13 C14 117.6(5) . . ?
N2 C14 C13 124.3(4) . . ?
N3 C15 C16 123.9(5) . . ?
C15 C16 C17 117.8(5) . . ?
C18 C17 C16 118.2(5) . . ?
C17 C18 C19 121.6(5) . . ?
N3 C19 C18 119.8(5) . . ?
N3 C19 C20 117.6(4) . . ?
C18 C19 C20 122.6(5) . . ?
C19 C20 C21 113.8(4) . . ?
N4 C21 C20 110.6(4) . . ?
N4 C22 C2 126.7(4) . . ?
O3 C25 O2 127.1(4) . . ?
O3 C25 C26 117.7(4) . . ?
O2 C25 C26 115.1(4) . . ?
O5 C27 O4 119.5(4) . . ?
O5 C27 C28 121.8(4) . . ?
O4 C27 C28 118.7(4) . . ?
O5 C27 Ni2 60.2(2) . . ?
O4 C27 Ni2 59.3(2) . . ?
C28 C27 Ni2 177.3(3) . . ?
N5 C29 S1 179.4(4) . . ?
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 2.011(3) . ?
Ni1 N4 2.015(4) . ?
Ni1 N5 2.082(4) . ?
Ni1 N3 2.091(4) . ?
Ni1 O3 2.094(3) . ?
Ni1 O4 2.184(3) . ?
Ni2 O2 2.014(3) . ?
Ni2 O1 2.035(3) . ?
Ni2 N1 2.064(4) . ?
Ni2 N2 2.071(4) . ?
Ni2 O4 2.146(3) . ?
Ni2 O5 2.166(3) . ?
Ni2 C27 2.496(4) . ?
S1 C29 1.649(5) . ?
O1 C1 1.317(5) . ?
O2 C25 1.273(5) . ?
O3 C25 1.235(5) . ?
O4 C27 1.288(5) . ?
O5 C27 1.250(5) . ?
N1 C24 1.462(6) . ?
N1 C8 1.490(6) . ?
N1 C7 1.505(6) . ?
N2 C14 1.352(6) . ?
N2 C10 1.355(5) . ?
N3 C19 1.342(6) . ?
N3 C15 1.349(6) . ?
N4 C22 1.282(6) . ?
N4 C21 1.457(6) . ?
N5 C29 1.149(6) . ?
C1 C2 1.401(6) . ?
C1 C6 1.423(6) . ?
C2 C3 1.415(6) . ?
C2 C22 1.461(7) . ?
C3 C4 1.368(7) . ?
C4 C5 1.387(7) . ?
C4 C23 1.516(7) . ?
C5 C6 1.399(6) . ?
C6 C7 1.507(6) . ?
C8 C9 1.511(7) . ?
C9 C10 1.503(7) . ?
C10 C11 1.402(7) . ?
C11 C12 1.387(8) . ?
C12 C13 1.363(7) . ?
C13 C14 1.384(6) . ?
C15 C16 1.374(7) . ?
C16 C17 1.397(7) . ?
C17 C18 1.364(9) . ?
C18 C19 1.399(7) . ?
C19 C20 1.519(7) . ?
C20 C21 1.531(8) . ?
C25 C26 1.523(7) . ?
C27 C28 1.507(6) . ?
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
N4 Ni1 O1 C1 -1.3(4) . . . . ?
N5 Ni1 O1 C1 95.4(4) . . . . ?
N3 Ni1 O1 C1 170.9(11) . . . . ?
O3 Ni1 O1 C1 -88.7(3) . . . . ?
O4 Ni1 O1 C1 -172.2(4) . . . . ?
N4 Ni1 O1 Ni2 147.19(15) . . . . ?
N5 Ni1 O1 Ni2 -116.07(14) . . . . ?
N3 Ni1 O1 Ni2 -40.6(13) . . . . ?
O3 Ni1 O1 Ni2 59.83(13) . . . . ?
O4 Ni1 O1 Ni2 -23.73(12) . . . . ?
O2 Ni2 O1 C1 72.5(3) . . . . ?
N1 Ni2 O1 C1 -28.4(3) . . . . ?
N2 Ni2 O1 C1 150.5(9) . . . . ?
O4 Ni2 O1 C1 174.3(3) . . . . ?
O5 Ni2 O1 C1 -125.3(3) . . . . ?
C27 Ni2 O1 C1 -154.8(3) . . . . ?
O2 Ni2 O1 Ni1 -77.67(13) . . . . ?
N1 Ni2 O1 Ni1 -178.59(14) . . . . ?
N2 Ni2 O1 Ni1 0.3(11) . . . . ?
O4 Ni2 O1 Ni1 24.14(12) . . . . ?
O5 Ni2 O1 Ni1 84.57(13) . . . . ?
C27 Ni2 O1 Ni1 55.08(14) . . . . ?
O1 Ni2 O2 C25 55.2(3) . . . . ?
N1 Ni2 O2 C25 148.7(3) . . . . ?
N2 Ni2 O2 C25 -117.8(3) . . . . ?
O4 Ni2 O2 C25 -24.3(4) . . . . ?
O5 Ni2 O2 C25 -36.1(6) . . . . ?
C27 Ni2 O2 C25 -27.4(4) . . . . ?
O1 Ni1 O3 C25 -11.1(4) . . . . ?
N4 Ni1 O3 C25 -102.5(4) . . . . ?
N5 Ni1 O3 C25 109.6(15) . . . . ?
N3 Ni1 O3 C25 162.6(4) . . . . ?
O4 Ni1 O3 C25 68.1(4) . . . . ?
O2 Ni2 O4 C27 -175.6(2) . . . . ?
O1 Ni2 O4 C27 97.1(2) . . . . ?
N1 Ni2 O4 C27 21.9(4) . . . . ?
N2 Ni2 O4 C27 -85.8(2) . . . . ?
O5 Ni2 O4 C27 0.3(2) . . . . ?
O2 Ni2 O4 Ni1 65.59(12) . . . . ?
O1 Ni2 O4 Ni1 -21.78(11) . . . . ?
N1 Ni2 O4 Ni1 -96.9(3) . . . . ?
N2 Ni2 O4 Ni1 155.33(12) . . . . ?
O5 Ni2 O4 Ni1 -118.51(14) . . . . ?
C27 Ni2 O4 Ni1 -118.8(3) . . . . ?
O1 Ni1 O4 C27 -68.3(3) . . . . ?
N4 Ni1 O4 C27 -113.8(6) . . . . ?
N5 Ni1 O4 C27 22.0(3) . . . . ?
N3 Ni1 O4 C27 109.8(3) . . . . ?
O3 Ni1 O4 C27 -161.2(3) . . . . ?
O1 Ni1 O4 Ni2 22.08(11) . . . . ?
N4 Ni1 O4 Ni2 -23.4(6) . . . . ?
N5 Ni1 O4 Ni2 112.36(13) . . . . ?
N3 Ni1 O4 Ni2 -159.79(13) . . . . ?
O3 Ni1 O4 Ni2 -70.79(11) . . . . ?
O2 Ni2 O5 C27 12.9(5) . . . . ?
O1 Ni2 O5 C27 -78.2(2) . . . . ?
N1 Ni2 O5 C27 -171.9(2) . . . . ?
N2 Ni2 O5 C27 94.7(2) . . . . ?
O4 Ni2 O5 C27 -0.3(2) . . . . ?
O2 Ni2 N1 C24 8.8(3) . . . . ?
O1 Ni2 N1 C24 98.9(3) . . . . ?
N2 Ni2 N1 C24 -80.9(3) . . . . ?
O4 Ni2 N1 C24 171.4(3) . . . . ?
O5 Ni2 N1 C24 -169.7(3) . . . . ?
C27 Ni2 N1 C24 -174.8(3) . . . . ?
O2 Ni2 N1 C8 133.5(3) . . . . ?
O1 Ni2 N1 C8 -136.3(3) . . . . ?
N2 Ni2 N1 C8 43.8(3) . . . . ?
O4 Ni2 N1 C8 -63.9(5) . . . . ?
O5 Ni2 N1 C8 -45.0(3) . . . . ?
C27 Ni2 N1 C8 -50.0(3) . . . . ?
O2 Ni2 N1 C7 -113.0(3) . . . . ?
O1 Ni2 N1 C7 -22.8(3) . . . . ?
N2 Ni2 N1 C7 157.3(3) . . . . ?
O4 Ni2 N1 C7 49.6(5) . . . . ?
O5 Ni2 N1 C7 68.5(3) . . . . ?
C27 Ni2 N1 C7 63.5(3) . . . . ?
O2 Ni2 N2 C14 62.9(3) . . . . ?
O1 Ni2 N2 C14 -15.2(12) . . . . ?
N1 Ni2 N2 C14 163.8(3) . . . . ?
O4 Ni2 N2 C14 -38.6(3) . . . . ?
O5 Ni2 N2 C14 -99.6(3) . . . . ?
C27 Ni2 N2 C14 -69.6(3) . . . . ?
O2 Ni2 N2 C10 -119.0(4) . . . . ?
O1 Ni2 N2 C10 163.0(9) . . . . ?
N1 Ni2 N2 C10 -18.1(4) . . . . ?
O4 Ni2 N2 C10 139.5(4) . . . . ?
O5 Ni2 N2 C10 78.6(4) . . . . ?
C27 Ni2 N2 C10 108.5(4) . . . . ?
O1 Ni1 N3 C19 -147.6(11) . . . . ?
N4 Ni1 N3 C19 24.6(4) . . . . ?
N5 Ni1 N3 C19 -72.0(4) . . . . ?
O3 Ni1 N3 C19 111.8(4) . . . . ?
O4 Ni1 N3 C19 -164.2(4) . . . . ?
O1 Ni1 N3 C15 25.1(14) . . . . ?
N4 Ni1 N3 C15 -162.7(3) . . . . ?
N5 Ni1 N3 C15 100.7(3) . . . . ?
O3 Ni1 N3 C15 -75.4(3) . . . . ?
O4 Ni1 N3 C15 8.5(3) . . . . ?
O1 Ni1 N4 C22 -1.0(4) . . . . ?
N5 Ni1 N4 C22 -91.9(4) . . . . ?
N3 Ni1 N4 C22 179.9(4) . . . . ?
O3 Ni1 N4 C22 90.6(4) . . . . ?
O4 Ni1 N4 C22 43.5(8) . . . . ?
O1 Ni1 N4 C21 -176.7(4) . . . . ?
N5 Ni1 N4 C21 92.4(4) . . . . ?
N3 Ni1 N4 C21 4.2(4) . . . . ?
O3 Ni1 N4 C21 -85.0(4) . . . . ?
O4 Ni1 N4 C21 -132.1(5) . . . . ?
O1 Ni1 N5 C29 108.3(16) . . . . ?
N4 Ni1 N5 C29 -160.1(16) . . . . ?
N3 Ni1 N5 C29 -65.5(16) . . . . ?
O3 Ni1 N5 C29 -12(3) . . . . ?
O4 Ni1 N5 C29 28.9(16) . . . . ?
Ni1 O1 C1 C2 2.0(6) . . . . ?
Ni2 O1 C1 C2 -139.6(4) . . . . ?
Ni1 O1 C1 C6 -178.0(3) . . . . ?
Ni2 O1 C1 C6 40.3(5) . . . . ?
O1 C1 C2 C3 -179.6(4) . . . . ?
C6 C1 C2 C3 0.4(7) . . . . ?
O1 C1 C2 C22 -0.4(7) . . . . ?
C6 C1 C2 C22 179.7(4) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C22 C2 C3 C4 -179.4(5) . . . . ?
C2 C3 C4 C5 -1.3(8) . . . . ?
C2 C3 C4 C23 177.6(5) . . . . ?
C3 C4 C5 C6 2.4(8) . . . . ?
C23 C4 C5 C6 -176.5(5) . . . . ?
C4 C5 C6 C1 -2.2(8) . . . . ?
C4 C5 C6 C7 173.1(5) . . . . ?
O1 C1 C6 C5 -179.3(4) . . . . ?
C2 C1 C6 C5 0.7(7) . . . . ?
O1 C1 C6 C7 5.4(6) . . . . ?
C2 C1 C6 C7 -174.7(4) . . . . ?
C24 N1 C7 C6 -59.8(5) . . . . ?
C8 N1 C7 C6 -179.5(4) . . . . ?
Ni2 N1 C7 C6 66.3(4) . . . . ?
C5 C6 C7 N1 118.4(5) . . . . ?
C1 C6 C7 N1 -66.3(5) . . . . ?
C24 N1 C8 C9 57.7(5) . . . . ?
C7 N1 C8 C9 175.8(4) . . . . ?
Ni2 N1 C8 C9 -69.8(5) . . . . ?
N1 C8 C9 C10 60.1(6) . . . . ?
C14 N2 C10 C11 2.4(7) . . . . ?
Ni2 N2 C10 C11 -175.7(4) . . . . ?
C14 N2 C10 C9 -173.9(4) . . . . ?
Ni2 N2 C10 C9 8.0(6) . . . . ?
C8 C9 C10 N2 -22.7(7) . . . . ?
C8 C9 C10 C11 160.9(5) . . . . ?
N2 C10 C11 C12 -2.1(8) . . . . ?
C9 C10 C11 C12 174.3(5) . . . . ?
C10 C11 C12 C13 0.6(8) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C10 N2 C14 C13 -1.4(7) . . . . ?
Ni2 N2 C14 C13 176.9(4) . . . . ?
C12 C13 C14 N2 -0.1(7) . . . . ?
C19 N3 C15 C16 -1.6(7) . . . . ?
Ni1 N3 C15 C16 -174.7(4) . . . . ?
N3 C15 C16 C17 0.0(8) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
C16 C17 C18 C19 -0.7(9) . . . . ?
C15 N3 C19 C18 2.0(7) . . . . ?
Ni1 N3 C19 C18 174.7(4) . . . . ?
C15 N3 C19 C20 -177.4(4) . . . . ?
Ni1 N3 C19 C20 -4.7(6) . . . . ?
C17 C18 C19 N3 -0.9(9) . . . . ?
C17 C18 C19 C20 178.5(6) . . . . ?
N3 C19 C20 C21 -48.7(6) . . . . ?
C18 C19 C20 C21 131.9(5) . . . . ?
C22 N4 C21 C20 135.1(5) . . . . ?
Ni1 N4 C21 C20 -48.9(5) . . . . ?
C19 C20 C21 N4 79.9(5) . . . . ?
C21 N4 C22 C2 178.4(5) . . . . ?
Ni1 N4 C22 C2 2.8(7) . . . . ?
C1 C2 C22 N4 -2.3(8) . . . . ?
C3 C2 C22 N4 177.0(5) . . . . ?
Ni1 O3 C25 O2 -22.6(7) . . . . ?
Ni1 O3 C25 C26 157.5(4) . . . . ?
Ni2 O2 C25 O3 -4.6(7) . . . . ?
Ni2 O2 C25 C26 175.3(4) . . . . ?
Ni2 O5 C27 O4 0.6(4) . . . . ?
Ni2 O5 C27 C28 -177.9(4) . . . . ?
Ni2 O4 C27 O5 -0.6(4) . . . . ?
Ni1 O4 C27 O5 90.8(4) . . . . ?
Ni2 O4 C27 C28 177.9(3) . . . . ?
Ni1 O4 C27 C28 -90.7(4) . . . . ?
Ni1 O4 C27 Ni2 91.4(2) . . . . ?
O2 Ni2 C27 O5 -174.7(2) . . . . ?
O1 Ni2 C27 O5 100.7(2) . . . . ?
N1 Ni2 C27 O5 10.1(3) . . . . ?
N2 Ni2 C27 O5 -85.2(2) . . . . ?
O4 Ni2 C27 O5 179.4(4) . . . . ?
O2 Ni2 C27 O4 5.9(3) . . . . ?
O1 Ni2 C27 O4 -78.7(2) . . . . ?
N1 Ni2 C27 O4 -169.3(2) . . . . ?
N2 Ni2 C27 O4 95.4(2) . . . . ?
O5 Ni2 C27 O4 -179.4(4) . . . . ?
O2 Ni2 C27 C28 -37(7) . . . . ?
O1 Ni2 C27 C28 -121(7) . . . . ?
N1 Ni2 C27 C28 148(7) . . . . ?
N2 Ni2 C27 C28 53(7) . . . . ?
O4 Ni2 C27 C28 -43(7) . . . . ?
O5 Ni2 C27 C28 138(7) . . . . ?
Ni1 N5 C29 S1 -12(42) . . . . ?
