#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:01:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179947 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/42/7024282.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_7024282
loop_
_publ_author_name
'Jones, Matthew B.'
'Newell, Brian S.'
'Hoffert, Wesley A.'
'Hardcastle, Kenneth I.'
'Shores, Matthew P.'
'MacBeth, Cora E.'
_publ_section_title
;
 Chelating tris(amidate) ligands: versatile scaffolds for nickel(II).
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              401
_journal_page_last               410
_journal_paper_doi               10.1039/b914301g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C85 H126 Co N12 Ni O6'
_chemical_formula_weight         1529.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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            3
_cell_length_a                   19.0019(17)
_cell_length_b                   19.0019(17)
_cell_length_c                   21.787(4)
_cell_measurement_reflns_used    3402
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      17.83
_cell_measurement_theta_min      2.14
_cell_volume                     6812.7(15)
_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      172(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0971
_diffrn_reflns_av_sigmaI/netI    0.1243
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41833
_diffrn_reflns_theta_full        30.43
_diffrn_reflns_theta_max         30.43
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.9446
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink-purple
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2469
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8677
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                4281
_reflns_number_total             8677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914301g.txt
_cod_data_source_block           mbj_6_219s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7024282
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
C1 C 0.2913(3) 0.7108(3) 1.0266(3) 0.0444(15) Uani 1 1 d .
C2 C 0.2450(3) 0.7009(3) 1.0768(3) 0.0646(14) Uani 1 1 d .
H2A H 0.2400 0.6638 1.1080 0.078 Uiso 1 1 calc R
C3 C 0.2047(4) 0.7450(4) 1.0828(3) 0.0831(19) Uani 1 1 d .
H3A H 0.1742 0.7390 1.1190 0.100 Uiso 1 1 calc R
C4 C 0.2079(5) 0.7939(4) 1.0400(4) 0.087(3) Uani 1 1 d .
H4A H 0.1732 0.8164 1.0420 0.105 Uiso 1 1 calc R
C5 C 0.2629(4) 0.8142(3) 0.9899(3) 0.0758(15) Uani 1 1 d .
H5A H 0.2715 0.8563 0.9621 0.091 Uiso 1 1 calc R
C6 C 0.3042(3) 0.7707(3) 0.9825(2) 0.0514(11) Uani 1 1 d .
C7 C 0.4108(4) 0.8537(3) 0.9118(3) 0.077(2) Uani 1 1 d .
C8 C 0.4678(5) 0.8616(3) 0.8631(3) 0.095(2) Uani 1 1 d .
H8A H 0.4554 0.8060 0.8505 0.114 Uiso 1 1 calc R
C9 C 0.5535(5) 0.9066(5) 0.8905(5) 0.172(5) Uani 1 1 d .
H9A H 0.5574 0.8745 0.9241 0.258 Uiso 1 1 calc R
H9B H 0.5647 0.9596 0.9061 0.258 Uiso 1 1 calc R
H9C H 0.5932 0.9146 0.8587 0.258 Uiso 1 1 calc R
C10 C 0.4424(8) 0.9014(7) 0.8074(5) 0.167(5) Uani 1 1 d .
H10A H 0.3858 0.8643 0.7957 0.250 Uiso 1 1 calc R
H10B H 0.4779 0.9107 0.7721 0.250 Uiso 1 1 calc R
H10C H 0.4483 0.9533 0.8209 0.250 Uiso 1 1 calc R
C11 C 0.3333 0.6667 0.8126(6) 0.038(2) Uani 1 3 d S
C12 C 0.3754(3) 0.7527(3) 0.5433(3) 0.0448(15) Uani 1 1 d .
C13 C 0.3625(3) 0.8006(3) 0.5874(2) 0.0543(12) Uani 1 1 d .
C14 C 0.4042(3) 0.8848(3) 0.5801(3) 0.0728(15) Uani 1 1 d .
H14A H 0.3958 0.9182 0.6081 0.087 Uiso 1 1 calc R
C15 C 0.4582(5) 0.9193(4) 0.5314(4) 0.088(3) Uani 1 1 d .
H15A H 0.4929 0.9766 0.5300 0.106 Uiso 1 1 calc R
C16 C 0.4619(4) 0.8739(4) 0.4873(3) 0.0793(18) Uani 1 1 d .
H16A H 0.4924 0.8989 0.4513 0.095 Uiso 1 1 calc R
C17 C 0.4213(3) 0.7894(3) 0.4929(2) 0.0656(14) Uani 1 1 d .
H17A H 0.4258 0.7574 0.4613 0.079 Uiso 1 1 calc R
C18 C 0.2555(4) 0.7753(4) 0.6570(3) 0.0753(19) Uani 1 1 d .
C19 C 0.2002(5) 0.7282(5) 0.7073(3) 0.102(3) Uani 1 1 d .
H19A H 0.2130 0.6850 0.7194 0.122 Uiso 1 1 calc R
C20 C 0.1123(5) 0.6845(7) 0.6775(5) 0.166(5) Uani 1 1 d .
H20A H 0.1103 0.6490 0.6440 0.249 Uiso 1 1 calc R
H20B H 0.1004 0.7255 0.6612 0.249 Uiso 1 1 calc R
H20C H 0.0719 0.6520 0.7087 0.249 Uiso 1 1 calc R
C21 C 0.2270(8) 0.7915(6) 0.7625(5) 0.166(5) Uani 1 1 d .
H21A H 0.2841 0.8109 0.7728 0.249 Uiso 1 1 calc R
H21B H 0.1929 0.7648 0.7984 0.249 Uiso 1 1 calc R
H21C H 0.2206 0.8376 0.7502 0.249 Uiso 1 1 calc R
C1S C 0.3852(7) 0.9312(6) 0.1413(7) 0.226(8) Uani 1 1 d .
H1SA H 0.3945 0.8887 0.1593 0.271 Uiso 1 1 calc R
H1SB H 0.3460 0.9070 0.1071 0.271 Uiso 1 1 calc R
C2S C 0.3489(7) 0.9679(8) 0.1944(6) 0.192(5) Uani 1 1 d .
H2SA H 0.2973 0.9238 0.2102 0.288 Uiso 1 1 calc R
H2SB H 0.3401 1.0099 0.1761 0.288 Uiso 1 1 calc R
H2SC H 0.3881 0.9914 0.2282 0.288 Uiso 1 1 calc R
C3S C 0.4553(9) 1.0693(6) 0.0953(8) 0.239(9) Uani 1 1 d .
H3SA H 0.5073 1.1106 0.0768 0.287 Uiso 1 1 calc R
H3SB H 0.4415 1.0949 0.1292 0.287 Uiso 1 1 calc R
C4S C 0.3803(10) 1.0322(8) 0.0415(6) 0.207(6) Uani 1 1 d .
H4SA H 0.3740 1.0767 0.0250 0.311 Uiso 1 1 calc R
H4SB H 0.3291 0.9915 0.0603 0.311 Uiso 1 1 calc R
H4SC H 0.3946 1.0070 0.0081 0.311 Uiso 1 1 calc R
C5S C 0.4893(9) 0.9606(8) 0.0715(7) 0.205(8) Uani 1 1 d .
H5SA H 0.4903 0.9140 0.0910 0.246 Uiso 1 1 calc R
H5SB H 0.4478 0.9385 0.0386 0.246 Uiso 1 1 calc R
C6S C 0.5655(8) 1.0106(10) 0.0442(8) 0.303(13) Uani 1 1 d .
H6SA H 0.5713 0.9834 0.0079 0.454 Uiso 1 1 calc R
H6SB H 0.6086 1.0212 0.0737 0.454 Uiso 1 1 calc R
H6SC H 0.5696 1.0622 0.0319 0.454 Uiso 1 1 calc R
C7S C 0.5284(7) 1.0407(7) 0.1633(7) 0.191(7) Uani 1 1 d .
H7SA H 0.5107 1.0650 0.1957 0.229 Uiso 1 1 calc R
H7SB H 0.5759 1.0856 0.1424 0.229 Uiso 1 1 calc R
C8S C 0.5541(9) 0.9879(10) 0.1925(8) 0.300(12) Uani 1 1 d .
H8SA H 0.6005 1.0204 0.2196 0.449 Uiso 1 1 calc R
H8SB H 0.5700 0.9619 0.1609 0.449 Uiso 1 1 calc R
H8SC H 0.5091 0.9462 0.2167 0.449 Uiso 1 1 calc R
Co1 Co 0.3333 0.6667 0.90574(4) 0.0347(3) Uani 1 3 d S
N1 N 0.3333 0.6667 1.0138(4) 0.045(2) Uani 1 3 d S
N2 N 0.3333 0.6667 0.7590(6) 0.055(3) Uani 1 3 d S
N3 N 0.3539(3) 0.7785(2) 0.93084(17) 0.0568(10) Uani 1 1 d .
N4 N 0.3333 0.6667 0.5547(4) 0.042(2) Uani 1 3 d S
N5 N 0.3130(3) 0.7578(2) 0.63891(18) 0.0571(10) Uani 1 1 d .
N1S N 0.4628(4) 1.0001(4) 0.1189(4) 0.136(3) Uani 1 1 d .
Ni1 Ni 0.3333 0.6667 0.66436(4) 0.0394(3) Uani 1 3 d S
O1 O 0.4166(3) 0.9181(2) 0.9360(2) 0.1089(16) Uani 1 1 d .
O2 O 0.2495(3) 0.8343(3) 0.6338(2) 0.1114(17) 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'
Co Co 0.3494 0.9721 '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
C2 C1 C6 120.0(5) . .
C2 C1 N1 125.6(6) . .
C6 C1 N1 114.4(6) . .
C1 C2 C3 120.3(5) . .
C1 C2 H2A 119.9 . .
C3 C2 H2A 119.9 . .
C4 C3 C2 121.2(6) . .
C4 C3 H3A 119.4 . .
C2 C3 H3A 119.4 . .
C3 C4 C5 120.8(6) . .
C3 C4 H4A 119.6 . .
C5 C4 H4A 119.6 . .
C6 C5 C4 118.5(6) . .
C6 C5 H5A 120.7 . .
C4 C5 H5A 120.7 . .
C5 C6 C1 118.2(5) . .
C5 C6 N3 124.3(4) . .
C1 C6 N3 117.3(4) . .
O1 C7 N3 121.5(5) . .
O1 C7 C8 119.3(5) . .
N3 C7 C8 119.1(5) . .
C7 C8 C9 107.4(7) . .
C7 C8 C10 102.2(7) . .
C9 C8 C10 120.7(8) . .
C7 C8 H8A 108.6 . .
C9 C8 H8A 108.6 . .
C10 C8 H8A 108.6 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 Co1 180.000(4) . .
C17 C12 C13 119.2(5) . .
C17 C12 N4 124.9(6) . .
C13 C12 N4 115.7(6) . .
C14 C13 C12 118.3(5) . .
C14 C13 N5 125.3(4) . .
C12 C13 N5 116.1(4) . .
C15 C14 C13 119.4(6) . .
C15 C14 H14A 120.3 . .
C13 C14 H14A 120.3 . .
C16 C15 C14 121.0(6) . .
C16 C15 H15A 119.5 . .
C14 C15 H15A 119.5 . .
C15 C16 C17 120.7(5) . .
C15 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
C12 C17 C16 120.3(5) . .
C12 C17 H17A 119.8 . .
C16 C17 H17A 119.8 . .
O2 C18 N5 122.3(5) . .
O2 C18 C19 118.5(5) . .
N5 C18 C19 119.1(5) . .
C18 C19 C20 104.9(7) . .
C18 C19 C21 103.9(7) . .
C20 C19 C21 124.0(8) . .
C18 C19 H19A 107.6 . .
C20 C19 H19A 107.6 . .
C21 C19 H19A 107.6 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N1S C1S C2S 107.3(8) . .
N1S C1S H1SA 110.3 . .
C2S C1S H1SA 110.3 . .
N1S C1S H1SB 110.3 . .
C2S C1S H1SB 110.3 . .
H1SA C1S H1SB 108.5 . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
N1S C3S C4S 107.6(8) . .
N1S C3S H3SA 110.2 . .
C4S C3S H3SA 110.2 . .
N1S C3S H3SB 110.2 . .
C4S C3S H3SB 110.2 . .
H3SA C3S H3SB 108.5 . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
C6S C5S N1S 116.2(10) . .
C6S C5S H5SA 108.2 . .
N1S C5S H5SA 108.2 . .
C6S C5S H5SB 108.2 . .
N1S C5S H5SB 108.2 . .
H5SA C5S H5SB 107.4 . .
C5S C6S H6SA 109.5 . .
C5S C6S H6SB 109.5 . .
H6SA C6S H6SB 109.5 . .
C5S C6S H6SC 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
N1S C7S C8S 114.7(9) . .
N1S C7S H7SA 108.6 . .
C8S C7S H7SA 108.6 . .
N1S C7S H7SB 108.6 . .
C8S C7S H7SB 108.6 . .
H7SA C7S H7SB 107.6 . .
C7S C8S H8SA 109.5 . .
C7S C8S H8SB 109.5 . .
H8SA C8S H8SB 109.5 . .
C7S C8S H8SC 109.5 . .
H8SA C8S H8SC 109.5 . .
H8SB C8S H8SC 109.5 . .
C11 Co1 N3 105.59(11) . 2_665
C11 Co1 N3 105.59(11) . .
N3 Co1 N3 113.06(9) 2_665 .
C11 Co1 N3 105.59(11) . 3_565
N3 Co1 N3 113.05(9) 2_665 3_565
N3 Co1 N3 113.06(9) . 3_565
C11 Co1 N1 180.000(5) . .
N3 Co1 N1 74.41(11) 2_665 .
N3 Co1 N1 74.41(11) . .
N3 Co1 N1 74.41(11) 3_565 .
C1 N1 C1 116.4(3) 3_565 2_665
C1 N1 C1 116.4(3) 3_565 .
C1 N1 C1 116.4(3) 2_665 .
C1 N1 Co1 101.1(5) 3_565 .
C1 N1 Co1 101.1(5) 2_665 .
C1 N1 Co1 101.1(5) . .
C11 N2 Ni1 180.000(5) . .
C7 N3 C6 119.2(4) . .
C7 N3 Co1 130.9(3) . .
C6 N3 Co1 109.4(3) . .
C12 N4 C12 117.1(3) 2_665 .
C12 N4 C12 117.1(3) 2_665 3_565
C12 N4 C12 117.1(3) . 3_565
C12 N4 Ni1 99.9(4) 2_665 .
C12 N4 Ni1 99.9(4) . .
C12 N4 Ni1 99.9(4) 3_565 .
C18 N5 C13 118.1(4) . .
C18 N5 Ni1 130.8(4) . .
C13 N5 Ni1 110.4(3) . .
C7S N1S C1S 117.3(11) . .
C7S N1S C3S 101.3(8) . .
C1S N1S C3S 113.7(8) . .
C7S N1S C5S 108.0(7) . .
C1S N1S C5S 102.7(8) . .
C3S N1S C5S 114.2(11) . .
N5 Ni1 N5 112.83(9) . 2_665
N5 Ni1 N5 112.83(9) . 3_565
N5 Ni1 N5 112.83(9) 2_665 3_565
N5 Ni1 N2 105.86(11) . .
N5 Ni1 N2 105.86(11) 2_665 .
N5 Ni1 N2 105.86(11) 3_565 .
N5 Ni1 N4 74.14(11) . .
N5 Ni1 N4 74.14(11) 2_665 .
N5 Ni1 N4 74.14(11) 3_565 .
N2 Ni1 N4 180.000(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.357(8) .
C1 C6 1.413(7) .
C1 N1 1.446(5) .
C2 C3 1.395(8) .
C2 H2A 0.9500 .
C3 C4 1.297(9) .
C3 H3A 0.9500 .
C4 C5 1.424(9) .
C4 H4A 0.9500 .
C5 C6 1.405(7) .
C5 H5A 0.9500 .
C6 N3 1.429(6) .
C7 O1 1.285(6) .
C7 N3 1.356(7) .
C7 C8 1.470(9) .
C8 C9 1.532(12) .
C8 C10 1.626(11) .
C8 H8A 1.0000 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 N2 1.167(7) .
C11 Co1 2.029(13) .
C12 C17 1.358(8) .
C12 C13 1.426(7) .
C12 N4 1.438(6) .
C13 C14 1.394(7) .
C13 N5 1.428(6) .
C14 C15 1.391(9) .
C14 H14A 0.9500 .
C15 C16 1.316(9) .
C15 H15A 0.9500 .
C16 C17 1.397(8) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 O2 1.285(6) .
C18 N5 1.352(7) .
C18 C19 1.471(8) .
C19 C20 1.586(13) .
C19 C21 1.594(12) .
C19 H19A 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C1S N1S 1.482(14) .
C1S C2S 1.667(18) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C3S N1S 1.484(14) .
C3S C4S 1.702(19) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
C5S C6S 1.406(18) .
C5S N1S 1.503(13) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
C7S N1S 1.459(12) .
C7S C8S 1.462(18) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S H8SA 0.9800 .
C8S H8SB 0.9800 .
C8S H8SC 0.9800 .
Co1 N3 2.035(4) 2_665
Co1 N3 2.035(4) .
Co1 N3 2.035(4) 3_565
Co1 N1 2.354(9) .
N1 C1 1.446(5) 3_565
N1 C1 1.446(5) 2_665
N2 Ni1 2.063(12) .
N4 C12 1.438(6) 2_665
N4 C12 1.438(6) 3_565
N4 Ni1 2.390(9) .
N5 Ni1 2.030(4) .
Ni1 N5 2.030(4) 2_665
Ni1 N5 2.030(4) 3_565
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
C6 C1 C2 C3 5.1(9) . .
N1 C1 C2 C3 -177.4(5) . .
C1 C2 C3 C4 2.5(11) . .
C2 C3 C4 C5 -10.1(12) . .
C3 C4 C5 C6 9.9(11) . .
C4 C5 C6 C1 -2.3(8) . .
C4 C5 C6 N3 172.8(6) . .
C2 C1 C6 C5 -5.0(7) . .
N1 C1 C6 C5 177.3(5) . .
C2 C1 C6 N3 179.7(5) . .
N1 C1 C6 N3 1.9(6) . .
O1 C7 C8 C9 61.3(10) . .
N3 C7 C8 C9 -117.8(8) . .
O1 C7 C8 C10 -66.7(10) . .
N3 C7 C8 C10 114.2(8) . .
C17 C12 C13 C14 -6.2(7) . .
N4 C12 C13 C14 177.6(5) . .
C17 C12 C13 N5 179.4(5) . .
N4 C12 C13 N5 3.2(6) . .
C12 C13 C14 C15 -1.7(8) . .
N5 C13 C14 C15 172.1(6) . .
C13 C14 C15 C16 10.0(11) . .
C14 C15 C16 C17 -10.2(12) . .
C13 C12 C17 C16 6.3(8) . .
N4 C12 C17 C16 -177.9(5) . .
C15 C16 C17 C12 1.9(10) . .
O2 C18 C19 C20 65.2(9) . .
N5 C18 C19 C20 -118.0(8) . .
O2 C18 C19 C21 -66.4(10) . .
N5 C18 C19 C21 110.4(8) . .
N2 C11 Co1 N3 167(100) . 2_665
N2 C11 Co1 N3 47(100) . .
N2 C11 Co1 N3 -73(100) . 3_565
N2 C11 Co1 N1 0(70) . .
C2 C1 N1 C1 -101.0(7) . 3_565
C6 C1 N1 C1 76.6(10) . 3_565
C2 C1 N1 C1 42.1(11) . 2_665
C6 C1 N1 C1 -140.4(7) . 2_665
C2 C1 N1 Co1 150.5(5) . .
C6 C1 N1 Co1 -31.9(4) . .
C11 Co1 N1 C1 146(100) . 3_565
N3 Co1 N1 C1 159.1(2) 2_665 3_565
N3 Co1 N1 C1 -80.9(2) . 3_565
N3 Co1 N1 C1 39.1(2) 3_565 3_565
C11 Co1 N1 C1 26(100) . 2_665
N3 Co1 N1 C1 39.1(2) 2_665 2_665
N3 Co1 N1 C1 159.1(2) . 2_665
N3 Co1 N1 C1 -80.9(2) 3_565 2_665
C11 Co1 N1 C1 -94(100) . .
N3 Co1 N1 C1 -80.9(2) 2_665 .
N3 Co1 N1 C1 39.1(2) . .
N3 Co1 N1 C1 159.1(2) 3_565 .
Co1 C11 N2 Ni1 0(100) . .
O1 C7 N3 C6 -5.8(10) . .
C8 C7 N3 C6 173.3(7) . .
O1 C7 N3 Co1 -176.1(5) . .
C8 C7 N3 Co1 3.0(11) . .
C5 C6 N3 C7 48.9(8) . .
C1 C6 N3 C7 -136.0(6) . .
C5 C6 N3 Co1 -138.8(4) . .
C1 C6 N3 Co1 36.2(5) . .
C11 Co1 N3 C7 -48.6(6) . .
N3 Co1 N3 C7 -163.6(5) 2_665 .
N3 Co1 N3 C7 66.3(7) 3_565 .
N1 Co1 N3 C7 131.4(6) . .
C11 Co1 N3 C6 140.3(3) . .
N3 Co1 N3 C6 25.3(4) 2_665 .
N3 Co1 N3 C6 -104.7(2) 3_565 .
N1 Co1 N3 C6 -39.7(3) . .
C17 C12 N4 C12 -101.8(7) . 2_665
C13 C12 N4 C12 74.1(10) . 2_665
C17 C12 N4 C12 44.9(10) . 3_565
C13 C12 N4 C12 -139.1(6) . 3_565
C17 C12 N4 Ni1 151.5(5) . .
C13 C12 N4 Ni1 -32.5(4) . .
O2 C18 N5 C13 -7.3(10) . .
C19 C18 N5 C13 176.0(7) . .
O2 C18 N5 Ni1 -176.9(5) . .
C19 C18 N5 Ni1 6.4(11) . .
C14 C13 N5 C18 50.6(8) . .
C12 C13 N5 C18 -135.5(5) . .
C14 C13 N5 Ni1 -137.8(4) . .
C12 C13 N5 Ni1 36.1(5) . .
C8S C7S N1S C1S 59.2(16) . .
C8S C7S N1S C3S -176.4(13) . .
C8S C7S N1S C5S -56.1(19) . .
C2S C1S N1S C7S 62.2(12) . .
C2S C1S N1S C3S -55.7(14) . .
C2S C1S N1S C5S -179.6(10) . .
C4S C3S N1S C7S 179.6(10) . .
C4S C3S N1S C1S -53.6(14) . .
C4S C3S N1S C5S 63.8(12) . .
C6S C5S N1S C7S -51(2) . .
C6S C5S N1S C1S -176.0(15) . .
C6S C5S N1S C3S 60.4(17) . .
C18 N5 Ni1 N5 65.5(7) . 2_665
C13 N5 Ni1 N5 -104.7(3) . 2_665
C18 N5 Ni1 N5 -165.2(5) . 3_565
C13 N5 Ni1 N5 24.6(4) . 3_565
C18 N5 Ni1 N2 -49.8(6) . .
C13 N5 Ni1 N2 140.0(3) . .
C18 N5 Ni1 N4 130.2(6) . .
C13 N5 Ni1 N4 -40.0(3) . .
C11 N2 Ni1 N5 114(62) . .
C11 N2 Ni1 N5 -6(46) . 2_665
C11 N2 Ni1 N5 -126(43) . 3_565
C11 N2 Ni1 N4 0(100) . .
C12 N4 Ni1 N5 -80.9(2) 2_665 .
C12 N4 Ni1 N5 39.1(2) . .
C12 N4 Ni1 N5 159.1(2) 3_565 .
C12 N4 Ni1 N5 39.1(2) 2_665 2_665
C12 N4 Ni1 N5 159.1(2) . 2_665
C12 N4 Ni1 N5 -80.9(2) 3_565 2_665
C12 N4 Ni1 N5 159.1(2) 2_665 3_565
C12 N4 Ni1 N5 -80.9(2) . 3_565
C12 N4 Ni1 N5 39.1(2) 3_565 3_565
C12 N4 Ni1 N2 -147(41) 2_665 .
C12 N4 Ni1 N2 -27(41) . .
C12 N4 Ni1 N2 93(44) 3_565 .
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
1 0.000 0.000 0.618 304.6 60.3
2 0.333 0.667 0.284 303.5 60.4
3 0.667 0.333 -0.049 305.2 60.2
