#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:28:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179846 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014286.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_7014286
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_year                    2002
_chemical_formula_sum            'C27 H37 N5 Ni2 O5 S'
_chemical_formula_weight         661.10
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.036(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.248(2)
_cell_length_b                   9.9703(18)
_cell_length_c                   24.179(5)
_cell_measurement_temperature    150(2)
_cell_volume                     2907.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1742
_diffrn_reflns_av_sigmaI/netI    0.2605
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18427
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.8717
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.1785
_refine_ls_R_factor_gt           0.0644
_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)+(0.0560P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                2840
_reflns_number_total             7082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ESI.txt
_cod_data_source_block           ifn167m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2907.4(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.27847(6) 0.42686(8) 0.39314(3) 0.0218(2) Uani 1 1 d . . .
Ni2 Ni 0.19011(6) 0.59509(8) 0.28532(3) 0.0217(2) Uani 1 1 d . . .
S1 S 0.19127(15) 0.68834(18) 0.54854(8) 0.0342(5) Uani 1 1 d . . .
N1 N 0.2629(4) 0.7587(5) 0.2522(2) 0.0228(12) Uani 1 1 d . . .
N2 N 0.0622(4) 0.6102(5) 0.2113(2) 0.0246(13) Uani 1 1 d . . .
N3 N 0.2351(4) 0.2494(5) 0.4294(2) 0.0258(13) Uani 1 1 d . . .
N4 N 0.4408(4) 0.4000(5) 0.4245(2) 0.0223(12) Uani 1 1 d . . .
N5 N 0.2441(4) 0.5351(5) 0.4603(2) 0.0299(14) Uani 1 1 d . . .
O1 O 0.3136(3) 0.5932(4) 0.35330(17) 0.0250(10) Uani 1 1 d . . .
O2 O 0.2634(3) 0.4490(4) 0.24919(17) 0.0256(10) Uani 1 1 d . . .
O3 O 0.2907(3) 0.3110(4) 0.32356(17) 0.0239(10) Uani 1 1 d . . .
O4 O 0.1054(3) 0.4819(4) 0.34423(18) 0.0261(11) Uani 1 1 d . . .
O5 O 0.0916(3) 0.7000(4) 0.33285(18) 0.0278(11) Uani 1 1 d . . .
C1 C 0.4033(5) 0.6687(6) 0.3646(3) 0.0236(15) Uani 1 1 d . . .
C2 C 0.5020(5) 0.6237(6) 0.3987(3) 0.0223(15) Uani 1 1 d . . .
C3 C 0.5946(6) 0.7083(7) 0.4083(3) 0.0299(17) Uani 1 1 d . . .
H3A H 0.6610 0.6760 0.4306 0.036 Uiso 1 1 calc R . .
C4 C 0.5935(6) 0.8357(7) 0.3869(3) 0.0308(17) Uani 1 1 d . . .
C5 C 0.4984(6) 0.8749(7) 0.3525(3) 0.0320(17) Uani 1 1 d . . .
H5A H 0.4977 0.9614 0.3359 0.038 Uiso 1 1 calc R . .
C6 C 0.4023(5) 0.7979(6) 0.3397(3) 0.0241(15) Uani 1 1 d . . .
C7 C 0.2996(5) 0.8484(6) 0.3011(3) 0.0264(16) Uani 1 1 d . . .
H7A H 0.2386 0.8571 0.3229 0.032 Uiso 1 1 calc R . .
H7B H 0.3149 0.9386 0.2873 0.032 Uiso 1 1 calc R . .
C8 C 0.1672(5) 0.8205(6) 0.2142(3) 0.0284(16) Uani 1 1 d . . .
H8A H 0.1943 0.8893 0.1903 0.034 Uiso 1 1 calc R . .
H8B H 0.1174 0.8648 0.2367 0.034 Uiso 1 1 calc R . .
C9 C 0.1051(5) 0.7139(6) 0.1780(3) 0.0312(17) Uani 1 1 d . . .
H9A H 0.0425 0.7554 0.1522 0.037 Uiso 1 1 calc R . .
H9B H 0.1550 0.6719 0.1548 0.037 Uiso 1 1 calc R . .
C10 C 0.1348(5) 0.2403(7) 0.4434(3) 0.0305(17) Uani 1 1 d . . .
H10A H 0.0907 0.3190 0.4416 0.037 Uiso 1 1 calc R . .
C11 C 0.0917(6) 0.1218(7) 0.4603(3) 0.0393(19) Uani 1 1 d . . .
H11A H 0.0200 0.1192 0.4702 0.047 Uiso 1 1 calc R . .
C12 C 0.1563(6) 0.0068(7) 0.4624(3) 0.0372(19) Uani 1 1 d . . .
H12A H 0.1285 -0.0773 0.4722 0.045 Uiso 1 1 calc R . .
C13 C 0.2605(6) 0.0171(7) 0.4501(3) 0.0322(17) Uani 1 1 d . . .
H13A H 0.3068 -0.0599 0.4525 0.039 Uiso 1 1 calc R . .
C14 C 0.2993(5) 0.1384(6) 0.4342(3) 0.0256(15) Uani 1 1 d . . .
C15 C 0.4174(5) 0.1537(6) 0.4234(3) 0.0273(16) Uani 1 1 d . . .
H15A H 0.4593 0.0713 0.4363 0.033 Uiso 1 1 calc R . .
H15B H 0.4152 0.1614 0.3824 0.033 Uiso 1 1 calc R . .
C16 C 0.4783(5) 0.2715(6) 0.4515(3) 0.0261(16) Uani 1 1 d . . .
H16A H 0.4683 0.2740 0.4912 0.031 Uiso 1 1 calc R . .
H16B H 0.5585 0.2604 0.4510 0.031 Uiso 1 1 calc R . .
C17 C 0.5156(5) 0.4899(7) 0.4233(3) 0.0256(16) Uani 1 1 d . . .
H17A H 0.5887 0.4663 0.4406 0.031 Uiso 1 1 calc R . .
C18 C 0.6938(5) 0.9267(7) 0.3971(3) 0.0388(19) Uani 1 1 d . . .
H18A H 0.7540 0.8826 0.4227 0.058 Uiso 1 1 calc R . .
H18B H 0.6744 1.0110 0.4138 0.058 Uiso 1 1 calc R . .
H18C H 0.7180 0.9454 0.3613 0.058 Uiso 1 1 calc R . .
C19 C 0.3545(5) 0.7231(7) 0.2218(3) 0.0265(16) Uani 1 1 d . . .
H19A H 0.3252 0.6596 0.1913 0.032 Uiso 1 1 calc R . .
H19B H 0.4125 0.6755 0.2482 0.032 Uiso 1 1 calc R . .
C20 C 0.4086(5) 0.8406(7) 0.1962(3) 0.0367(18) Uani 1 1 d . . .
H20A H 0.4675 0.8069 0.1772 0.055 Uiso 1 1 calc R . .
H20B H 0.4404 0.9030 0.2261 0.055 Uiso 1 1 calc R . .
H20C H 0.3528 0.8873 0.1690 0.055 Uiso 1 1 calc R . .
C21 C -0.0466(5) 0.6543(6) 0.2235(3) 0.0305(17) Uani 1 1 d . . .
H21A H -0.1003 0.6589 0.1883 0.046 Uiso 1 1 calc R . .
H21B H -0.0390 0.7431 0.2411 0.046 Uiso 1 1 calc R . .
H21C H -0.0726 0.5901 0.2490 0.046 Uiso 1 1 calc R . .
C22 C 0.0445(6) 0.4842(6) 0.1795(3) 0.0315(17) Uani 1 1 d . . .
H22A H -0.0139 0.4969 0.1467 0.047 Uiso 1 1 calc R . .
H22B H 0.0222 0.4138 0.2036 0.047 Uiso 1 1 calc R . .
H22C H 0.1135 0.4578 0.1671 0.047 Uiso 1 1 calc R . .
C23 C 0.0652(5) 0.5955(7) 0.3557(3) 0.0250(15) Uani 1 1 d . . .
C24 C -0.0169(5) 0.6001(7) 0.3950(3) 0.0315(17) Uani 1 1 d . . .
H24A H 0.0174 0.5639 0.4317 0.047 Uiso 1 1 calc R . .
H24B H -0.0820 0.5462 0.3796 0.047 Uiso 1 1 calc R . .
H24C H -0.0395 0.6932 0.3996 0.047 Uiso 1 1 calc R . .
C25 C 0.2874(5) 0.3367(6) 0.2722(3) 0.0229(15) Uani 1 1 d . . .
C26 C 0.3135(5) 0.2232(6) 0.2359(3) 0.0303(17) Uani 1 1 d . . .
H26A H 0.3081 0.2547 0.1971 0.045 Uiso 1 1 calc R . .
H26B H 0.2605 0.1501 0.2371 0.045 Uiso 1 1 calc R . .
H26C H 0.3889 0.1908 0.2497 0.045 Uiso 1 1 calc R . .
C27 C 0.2220(5) 0.5988(6) 0.4969(3) 0.0240(15) 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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O1 Ni1 N4 90.62(19) . . ?
O1 Ni1 N5 92.1(2) . . ?
N4 Ni1 N5 95.5(2) . . ?
O1 Ni1 O3 91.10(16) . . ?
N4 Ni1 O3 91.46(18) . . ?
N5 Ni1 O3 172.29(19) . . ?
O1 Ni1 N3 176.00(18) . . ?
N4 Ni1 N3 92.0(2) . . ?
N5 Ni1 N3 90.7(2) . . ?
O3 Ni1 N3 85.85(18) . . ?
O1 Ni1 O4 79.13(16) . . ?
N4 Ni1 O4 168.93(18) . . ?
N5 Ni1 O4 89.07(18) . . ?
O3 Ni1 O4 84.62(15) . . ?
N3 Ni1 O4 97.98(18) . . ?
O2 Ni2 O1 91.09(17) . . ?
O2 Ni2 N1 98.49(19) . . ?
O1 Ni2 N1 90.59(18) . . ?
O2 Ni2 O5 163.08(17) . . ?
O1 Ni2 O5 88.81(17) . . ?
N1 Ni2 O5 98.43(19) . . ?
O2 Ni2 N2 90.29(18) . . ?
O1 Ni2 N2 176.16(18) . . ?
N1 Ni2 N2 85.66(19) . . ?
O5 Ni2 N2 90.90(18) . . ?
O2 Ni2 O4 101.98(17) . . ?
O1 Ni2 O4 80.84(16) . . ?
N1 Ni2 O4 157.90(18) . . ?
O5 Ni2 O4 61.31(16) . . ?
N2 Ni2 O4 102.37(17) . . ?
O2 Ni2 C23 133.0(2) . . ?
O1 Ni2 C23 84.61(18) . . ?
N1 Ni2 C23 128.2(2) . . ?
O5 Ni2 C23 30.20(18) . . ?
N2 Ni2 C23 97.05(19) . . ?
O4 Ni2 C23 31.12(17) . . ?
C19 N1 C7 112.8(5) . . ?
C19 N1 C8 111.9(5) . . ?
C7 N1 C8 109.8(5) . . ?
C19 N1 Ni2 114.4(4) . . ?
C7 N1 Ni2 104.7(4) . . ?
C8 N1 Ni2 102.5(3) . . ?
C9 N2 C22 110.5(5) . . ?
C9 N2 C21 108.7(5) . . ?
C22 N2 C21 107.6(5) . . ?
C9 N2 Ni2 103.1(3) . . ?
C22 N2 Ni2 113.0(4) . . ?
C21 N2 Ni2 113.8(4) . . ?
C10 N3 C14 118.0(6) . . ?
C10 N3 Ni1 118.6(5) . . ?
C14 N3 Ni1 123.0(4) . . ?
C17 N4 C16 116.6(5) . . ?
C17 N4 Ni1 123.9(4) . . ?
C16 N4 Ni1 119.5(4) . . ?
C27 N5 Ni1 177.6(5) . . ?
C1 O1 Ni1 127.8(4) . . ?
C1 O1 Ni2 129.6(4) . . ?
Ni1 O1 Ni2 101.84(18) . . ?
C25 O2 Ni2 122.9(4) . . ?
C25 O3 Ni1 133.9(4) . . ?
C23 O4 Ni2 85.9(4) . . ?
C23 O4 Ni1 116.9(4) . . ?
Ni2 O4 Ni1 87.66(15) . . ?
C23 O5 Ni2 92.5(4) . . ?
O1 C1 C2 122.4(6) . . ?
O1 C1 C6 119.0(6) . . ?
C2 C1 C6 118.5(6) . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 C17 116.9(6) . . ?
C1 C2 C17 123.6(6) . . ?
C4 C3 C2 122.8(6) . . ?
C5 C4 C3 116.5(6) . . ?
C5 C4 C18 120.7(6) . . ?
C3 C4 C18 122.7(6) . . ?
C4 C5 C6 125.1(6) . . ?
C5 C6 C1 117.5(6) . . ?
C5 C6 C7 122.1(6) . . ?
C1 C6 C7 120.4(6) . . ?
N1 C7 C6 113.1(5) . . ?
N1 C8 C9 109.4(5) . . ?
N2 C9 C8 112.0(5) . . ?
N3 C10 C11 123.3(7) . . ?
C10 C11 C12 118.1(7) . . ?
C13 C12 C11 118.6(7) . . ?
C12 C13 C14 120.5(7) . . ?
N3 C14 C13 121.3(6) . . ?
N3 C14 C15 117.4(6) . . ?
C13 C14 C15 121.3(6) . . ?
C16 C15 C14 114.6(5) . . ?
N4 C16 C15 113.0(5) . . ?
N4 C17 C2 128.0(6) . . ?
N1 C19 C20 115.7(5) . . ?
O5 C23 O4 120.2(6) . . ?
O5 C23 C24 120.6(6) . . ?
O4 C23 C24 119.2(6) . . ?
O5 C23 Ni2 57.3(3) . . ?
O4 C23 Ni2 62.9(3) . . ?
C24 C23 Ni2 175.8(4) . . ?
O3 C25 O2 125.4(6) . . ?
O3 C25 C26 116.7(6) . . ?
O2 C25 C26 117.9(6) . . ?
N5 C27 S1 179.8(7) . . ?
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 2.002(4) . ?
Ni1 N4 2.018(5) . ?
Ni1 N5 2.053(6) . ?
Ni1 O3 2.068(4) . ?
Ni1 N3 2.084(5) . ?
Ni1 O4 2.307(4) . ?
Ni2 O2 1.991(4) . ?
Ni2 O1 2.030(4) . ?
Ni2 N1 2.085(5) . ?
Ni2 O5 2.087(4) . ?
Ni2 N2 2.168(5) . ?
Ni2 O4 2.212(4) . ?
Ni2 C23 2.478(7) . ?
S1 C27 1.631(7) . ?
N1 C19 1.486(7) . ?
N1 C7 1.489(8) . ?
N1 C8 1.491(7) . ?
N2 C9 1.463(8) . ?
N2 C22 1.469(8) . ?
N2 C21 1.481(7) . ?
N3 C10 1.333(7) . ?
N3 C14 1.351(7) . ?
N4 C17 1.286(7) . ?
N4 C16 1.474(7) . ?
N5 C27 1.160(7) . ?
O1 C1 1.320(7) . ?
O2 C25 1.262(7) . ?
O3 C25 1.262(7) . ?
O4 C23 1.284(7) . ?
O5 C23 1.248(7) . ?
C1 C2 1.413(8) . ?
C1 C6 1.421(8) . ?
C2 C3 1.400(8) . ?
C2 C17 1.458(8) . ?
C3 C4 1.370(9) . ?
C4 C5 1.366(9) . ?
C4 C18 1.512(9) . ?
C5 C6 1.394(8) . ?
C6 C7 1.516(8) . ?
C8 C9 1.497(9) . ?
C10 C11 1.385(9) . ?
C11 C12 1.388(9) . ?
C12 C13 1.364(9) . ?
C13 C14 1.378(8) . ?
C14 C15 1.521(9) . ?
C15 C16 1.491(8) . ?
C19 C20 1.529(8) . ?
C23 C24 1.501(8) . ?
C25 C26 1.500(8) . ?
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
O2 Ni2 N1 C19 -9.1(4) . . . . ?
O1 Ni2 N1 C19 82.1(4) . . . . ?
O5 Ni2 N1 C19 170.9(4) . . . . ?
N2 Ni2 N1 C19 -98.8(4) . . . . ?
O4 Ni2 N1 C19 148.6(4) . . . . ?
C23 Ni2 N1 C19 165.7(4) . . . . ?
O2 Ni2 N1 C7 -133.1(4) . . . . ?
O1 Ni2 N1 C7 -41.9(4) . . . . ?
O5 Ni2 N1 C7 47.0(4) . . . . ?
N2 Ni2 N1 C7 137.2(4) . . . . ?
O4 Ni2 N1 C7 24.6(7) . . . . ?
C23 Ni2 N1 C7 41.7(4) . . . . ?
O2 Ni2 N1 C8 112.3(4) . . . . ?
O1 Ni2 N1 C8 -156.5(4) . . . . ?
O5 Ni2 N1 C8 -67.6(4) . . . . ?
N2 Ni2 N1 C8 22.6(4) . . . . ?
O4 Ni2 N1 C8 -90.0(6) . . . . ?
C23 Ni2 N1 C8 -72.9(4) . . . . ?
O2 Ni2 N2 C9 -92.4(4) . . . . ?
O1 Ni2 N2 C9 19(3) . . . . ?
N1 Ni2 N2 C9 6.1(4) . . . . ?
O5 Ni2 N2 C9 104.5(4) . . . . ?
O4 Ni2 N2 C9 165.3(4) . . . . ?
C23 Ni2 N2 C9 134.1(4) . . . . ?
O2 Ni2 N2 C22 26.9(4) . . . . ?
O1 Ni2 N2 C22 138(3) . . . . ?
N1 Ni2 N2 C22 125.4(4) . . . . ?
O5 Ni2 N2 C22 -136.2(4) . . . . ?
O4 Ni2 N2 C22 -75.4(4) . . . . ?
C23 Ni2 N2 C22 -106.6(4) . . . . ?
O2 Ni2 N2 C21 150.0(4) . . . . ?
O1 Ni2 N2 C21 -99(3) . . . . ?
N1 Ni2 N2 C21 -111.5(4) . . . . ?
O5 Ni2 N2 C21 -13.1(4) . . . . ?
O4 Ni2 N2 C21 47.7(4) . . . . ?
C23 Ni2 N2 C21 16.5(4) . . . . ?
O1 Ni1 N3 C10 -77(3) . . . . ?
N4 Ni1 N3 C10 151.2(5) . . . . ?
N5 Ni1 N3 C10 55.7(5) . . . . ?
O3 Ni1 N3 C10 -117.4(5) . . . . ?
O4 Ni1 N3 C10 -33.5(5) . . . . ?
O1 Ni1 N3 C14 96(3) . . . . ?
N4 Ni1 N3 C14 -35.7(5) . . . . ?
N5 Ni1 N3 C14 -131.3(5) . . . . ?
O3 Ni1 N3 C14 55.6(5) . . . . ?
O4 Ni1 N3 C14 139.6(5) . . . . ?
O1 Ni1 N4 C17 13.1(5) . . . . ?
N5 Ni1 N4 C17 -79.0(5) . . . . ?
O3 Ni1 N4 C17 104.2(5) . . . . ?
N3 Ni1 N4 C17 -169.9(5) . . . . ?
O4 Ni1 N4 C17 35.2(12) . . . . ?
O1 Ni1 N4 C16 -167.9(4) . . . . ?
N5 Ni1 N4 C16 100.0(4) . . . . ?
O3 Ni1 N4 C16 -76.8(4) . . . . ?
N3 Ni1 N4 C16 9.1(4) . . . . ?
O4 Ni1 N4 C16 -145.8(8) . . . . ?
O1 Ni1 N5 C27 56(13) . . . . ?
N4 Ni1 N5 C27 146(13) . . . . ?
O3 Ni1 N5 C27 -58(14) . . . . ?
N3 Ni1 N5 C27 -121(13) . . . . ?
O4 Ni1 N5 C27 -23(13) . . . . ?
N4 Ni1 O1 C1 -20.8(5) . . . . ?
N5 Ni1 O1 C1 74.7(5) . . . . ?
O3 Ni1 O1 C1 -112.3(5) . . . . ?
N3 Ni1 O1 C1 -153(3) . . . . ?
O4 Ni1 O1 C1 163.4(5) . . . . ?
N4 Ni1 O1 Ni2 150.2(2) . . . . ?
N5 Ni1 O1 Ni2 -114.2(2) . . . . ?
O3 Ni1 O1 Ni2 58.72(18) . . . . ?
N3 Ni1 O1 Ni2 18(3) . . . . ?
O4 Ni1 O1 Ni2 -25.59(16) . . . . ?
O2 Ni2 O1 C1 95.4(5) . . . . ?
N1 Ni2 O1 C1 -3.1(5) . . . . ?
O5 Ni2 O1 C1 -101.5(5) . . . . ?
N2 Ni2 O1 C1 -16(3) . . . . ?
O4 Ni2 O1 C1 -162.6(5) . . . . ?
C23 Ni2 O1 C1 -131.4(5) . . . . ?
O2 Ni2 O1 Ni1 -75.34(19) . . . . ?
N1 Ni2 O1 Ni1 -173.8(2) . . . . ?
O5 Ni2 O1 Ni1 87.73(19) . . . . ?
N2 Ni2 O1 Ni1 174(3) . . . . ?
O4 Ni2 O1 Ni1 26.61(17) . . . . ?
C23 Ni2 O1 Ni1 57.8(2) . . . . ?
O1 Ni2 O2 C25 56.9(5) . . . . ?
N1 Ni2 O2 C25 147.6(5) . . . . ?
O5 Ni2 O2 C25 -32.6(9) . . . . ?
N2 Ni2 O2 C25 -126.7(5) . . . . ?
O4 Ni2 O2 C25 -24.0(5) . . . . ?
C23 Ni2 O2 C25 -26.8(6) . . . . ?
O1 Ni1 O3 C25 -18.8(5) . . . . ?
N4 Ni1 O3 C25 -109.5(5) . . . . ?
N5 Ni1 O3 C25 95.4(15) . . . . ?
N3 Ni1 O3 C25 158.6(6) . . . . ?
O4 Ni1 O3 C25 60.2(5) . . . . ?
O2 Ni2 O4 C23 -176.1(3) . . . . ?
O1 Ni2 O4 C23 94.8(3) . . . . ?
N1 Ni2 O4 C23 26.4(6) . . . . ?
O5 Ni2 O4 C23 1.1(3) . . . . ?
N2 Ni2 O4 C23 -83.1(3) . . . . ?
O2 Ni2 O4 Ni1 66.79(17) . . . . ?
O1 Ni2 O4 Ni1 -22.38(14) . . . . ?
N1 Ni2 O4 Ni1 -90.7(5) . . . . ?
O5 Ni2 O4 Ni1 -116.07(19) . . . . ?
N2 Ni2 O4 Ni1 159.76(16) . . . . ?
C23 Ni2 O4 Ni1 -117.1(4) . . . . ?
O1 Ni1 O4 C23 -61.4(4) . . . . ?
N4 Ni1 O4 C23 -83.9(10) . . . . ?
N5 Ni1 O4 C23 30.9(5) . . . . ?
O3 Ni1 O4 C23 -153.6(4) . . . . ?
N3 Ni1 O4 C23 121.4(4) . . . . ?
O1 Ni1 O4 Ni2 22.85(15) . . . . ?
N4 Ni1 O4 Ni2 0.4(10) . . . . ?
N5 Ni1 O4 Ni2 115.13(19) . . . . ?
O3 Ni1 O4 Ni2 -69.32(15) . . . . ?
N3 Ni1 O4 Ni2 -154.35(17) . . . . ?
O2 Ni2 O5 C23 8.6(8) . . . . ?
O1 Ni2 O5 C23 -81.3(4) . . . . ?
N1 Ni2 O5 C23 -171.7(4) . . . . ?
N2 Ni2 O5 C23 102.5(4) . . . . ?
O4 Ni2 O5 C23 -1.1(3) . . . . ?
Ni1 O1 C1 C2 16.5(8) . . . . ?
Ni2 O1 C1 C2 -152.0(5) . . . . ?
Ni1 O1 C1 C6 -166.3(4) . . . . ?
Ni2 O1 C1 C6 25.2(8) . . . . ?
O1 C1 C2 C3 179.1(6) . . . . ?
C6 C1 C2 C3 1.8(9) . . . . ?
O1 C1 C2 C17 1.6(9) . . . . ?
C6 C1 C2 C17 -175.7(6) . . . . ?
C1 C2 C3 C4 1.4(9) . . . . ?
C17 C2 C3 C4 179.1(6) . . . . ?
C2 C3 C4 C5 -3.7(10) . . . . ?
C2 C3 C4 C18 -179.6(6) . . . . ?
C3 C4 C5 C6 2.9(10) . . . . ?
C18 C4 C5 C6 178.9(6) . . . . ?
C4 C5 C6 C1 0.2(10) . . . . ?
C4 C5 C6 C7 179.8(6) . . . . ?
O1 C1 C6 C5 -179.9(5) . . . . ?
C2 C1 C6 C5 -2.6(9) . . . . ?
O1 C1 C6 C7 0.4(9) . . . . ?
C2 C1 C6 C7 177.8(5) . . . . ?
C19 N1 C7 C6 -50.0(7) . . . . ?
C8 N1 C7 C6 -175.6(5) . . . . ?
Ni2 N1 C7 C6 74.9(5) . . . . ?
C5 C6 C7 N1 123.0(6) . . . . ?
C1 C6 C7 N1 -57.4(8) . . . . ?
C19 N1 C8 C9 74.6(6) . . . . ?
C7 N1 C8 C9 -159.3(5) . . . . ?
Ni2 N1 C8 C9 -48.4(6) . . . . ?
C22 N2 C9 C8 -156.3(5) . . . . ?
C21 N2 C9 C8 85.8(6) . . . . ?
Ni2 N2 C9 C8 -35.2(6) . . . . ?
N1 C8 C9 N2 60.1(7) . . . . ?
C14 N3 C10 C11 -2.7(9) . . . . ?
Ni1 N3 C10 C11 170.7(5) . . . . ?
N3 C10 C11 C12 -0.4(10) . . . . ?
C10 C11 C12 C13 2.8(10) . . . . ?
C11 C12 C13 C14 -2.1(10) . . . . ?
C10 N3 C14 C13 3.5(9) . . . . ?
Ni1 N3 C14 C13 -169.6(5) . . . . ?
C10 N3 C14 C15 -174.3(6) . . . . ?
Ni1 N3 C14 C15 12.6(7) . . . . ?
C12 C13 C14 N3 -1.1(10) . . . . ?
C12 C13 C14 C15 176.6(6) . . . . ?
N3 C14 C15 C16 46.1(8) . . . . ?
C13 C14 C15 C16 -131.7(6) . . . . ?
C17 N4 C16 C15 -144.0(6) . . . . ?
Ni1 N4 C16 C15 36.9(7) . . . . ?
C14 C15 C16 N4 -73.9(7) . . . . ?
C16 N4 C17 C2 178.9(6) . . . . ?
Ni1 N4 C17 C2 -2.1(9) . . . . ?
C3 C2 C17 N4 173.2(6) . . . . ?
C1 C2 C17 N4 -9.3(10) . . . . ?
C7 N1 C19 C20 -61.3(7) . . . . ?
C8 N1 C19 C20 63.1(7) . . . . ?
Ni2 N1 C19 C20 179.2(4) . . . . ?
Ni2 O5 C23 O4 1.9(6) . . . . ?
Ni2 O5 C23 C24 -175.8(5) . . . . ?
Ni2 O4 C23 O5 -1.8(5) . . . . ?
Ni1 O4 C23 O5 83.5(6) . . . . ?
Ni2 O4 C23 C24 175.9(5) . . . . ?
Ni1 O4 C23 C24 -98.8(5) . . . . ?
Ni1 O4 C23 Ni2 85.3(3) . . . . ?
O2 Ni2 C23 O5 -176.6(3) . . . . ?
O1 Ni2 C23 O5 96.9(4) . . . . ?
N1 Ni2 C23 O5 10.4(5) . . . . ?
N2 Ni2 C23 O5 -79.6(4) . . . . ?
O4 Ni2 C23 O5 178.1(6) . . . . ?
O2 Ni2 C23 O4 5.3(4) . . . . ?
O1 Ni2 C23 O4 -81.2(3) . . . . ?
N1 Ni2 C23 O4 -167.7(3) . . . . ?
O5 Ni2 C23 O4 -178.1(6) . . . . ?
N2 Ni2 C23 O4 102.3(3) . . . . ?
O2 Ni2 C23 C24 -116(7) . . . . ?
O1 Ni2 C23 C24 157(7) . . . . ?
N1 Ni2 C23 C24 71(7) . . . . ?
O5 Ni2 C23 C24 60(7) . . . . ?
N2 Ni2 C23 C24 -19(7) . . . . ?
O4 Ni2 C23 C24 -121(7) . . . . ?
Ni1 O3 C25 O2 -7.5(10) . . . . ?
Ni1 O3 C25 C26 172.9(4) . . . . ?
Ni2 O2 C25 O3 -15.8(9) . . . . ?
Ni2 O2 C25 C26 163.8(4) . . . . ?
Ni1 N5 C27 S1 -151(100) . . . . ?
