#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:22:46 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185227 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/51/7225190.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_7225190
loop_
_publ_author_name
'Beldon, Patrick J.'
'Henke, Sebastian'
'Monserrat, Bartomeu'
'Tominaka, Satoshi'
'Stock, Norbert'
'Cheetham, Anthony K.'
_publ_section_title
;
 Transition metal coordination complexes of chrysazin
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5121
_journal_paper_doi               10.1039/C5CE00792E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C126 H114 N6 Ni12 O54'
_chemical_formula_sum            'C144 H156 N12 Ni12 O60'
_chemical_formula_weight         3719.32
_chemical_name_systematic
'dodeca(acetato)-hexa(chrysazinato)-hexa(N,N-dimethylformamide)-tetra-cobalt(II) N,N-dimethylformamide solvate'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2016-04-20 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   28.6809(7)
_cell_length_b                   28.6809(7)
_cell_length_c                   15.8967(4)
_cell_measurement_reflns_used    13246
_cell_measurement_temperature    120.10(14)
_cell_measurement_theta_max      70.8420
_cell_measurement_theta_min      4.5080
_cell_volume                     11324.6(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.10(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9941
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0300452000
_diffrn_orient_matrix_UB_12      -0.0619515000
_diffrn_orient_matrix_UB_13      0.0039501000
_diffrn_orient_matrix_UB_21      0.0396946000
_diffrn_orient_matrix_UB_22      -0.0008731000
_diffrn_orient_matrix_UB_23      -0.0644751000
_diffrn_orient_matrix_UB_31      0.0369773000
_diffrn_orient_matrix_UB_32      0.0026244000
_diffrn_orient_matrix_UB_33      0.0723068000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29190
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.154
_diffrn_reflns_theta_min         3.301
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       prism
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.1868
_exptl_crystal_size_mid          0.1394
_exptl_crystal_size_min          0.0789
_platon_squeeze_details
;
;
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0482P)²+13.7597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4425
_reflns_number_total             4851
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00792e2.cif
_cod_data_source_block           NiChrys-1
_cod_depositor_comments
'Adding full bibliography for 7225182--7225192.cif.'
_cod_original_cell_volume        11324.6(6)
_cod_database_code               7225190
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'Ni12 C141 H149 N11 O59'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C19(H19)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C)
;
loop_
_space_group_symop_operation_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'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 0.68003(2) 0.13040(2) 0.33965(2) 0.02772(9) Uani 1 1 d . .
Ni2 Ni 0.77796(2) 0.23921(2) 0.35523(2) 0.02740(9) Uani 1 1 d . .
O1 O 0.71311(5) 0.18962(5) 0.42734(7) 0.0293(3) Uani 1 1 d . .
O2 O 0.61096(5) 0.11004(4) 0.40221(7) 0.0283(2) Uani 1 1 d . .
O3 O 0.50474(5) 0.08161(5) 0.37768(8) 0.0305(3) Uani 1 1 d . .
O4 O 0.57924(8) 0.08016(8) 0.73199(10) 0.0740(6) Uani 1 1 d . .
O5 O 0.65273(4) 0.17383(4) 0.27005(7) 0.0276(2) Uani 1 1 d . .
O6 O 0.72732(5) 0.25434(5) 0.28133(8) 0.0301(3) Uani 1 1 d . .
O7 O 0.64289(5) 0.06983(5) 0.25773(8) 0.0330(3) Uani 1 1 d . .
O8 O 0.56483(5) 0.06819(5) 0.23476(8) 0.0314(3) Uani 1 1 d . .
O9 O 0.69460(5) 0.08097(5) 0.41603(8) 0.0362(3) Uani 1 1 d . .
N1 N 0.74517(7) 0.08197(7) 0.52640(11) 0.0391(4) Uani 1 1 d . .
C1 C 0.70157(7) 0.17883(7) 0.50749(11) 0.0321(4) Uani 1 1 d . .
C2 C 0.74207(8) 0.20626(9) 0.56867(13) 0.0444(5) Uani 1 1 d . .
H2 H 0.7761 0.2328 0.5514 0.053 Uiso 1 1 calc R U
C3 C 0.73246(9) 0.19471(11) 0.65311(14) 0.0547(6) Uani 1 1 d . .
H3 H 0.7602 0.2130 0.6915 0.066 Uiso 1 1 calc R U
C4 C 0.68202(10) 0.15628(10) 0.68161(13) 0.0520(5) Uani 1 1 d . .
H4 H 0.6763 0.1478 0.7385 0.062 Uiso 1 1 calc R U
C5 C 0.64050(9) 0.13071(8) 0.62496(12) 0.0411(4) Uani 1 1 d . .
C6 C 0.64899(8) 0.14048(7) 0.53677(11) 0.0329(4) Uani 1 1 d . .
C7 C 0.60310(7) 0.11260(6) 0.48022(11) 0.0305(4) Uani 1 1 d . .
C8 C 0.54834(8) 0.08627(7) 0.51143(11) 0.0326(4) Uani 1 1 d . .
C9 C 0.53967(9) 0.07279(7) 0.59867(12) 0.0399(4) Uani 1 1 d . .
C10 C 0.58589(10) 0.09264(8) 0.65720(13) 0.0471(5) Uani 1 1 d . .
C11 C 0.48864(9) 0.04082(8) 0.63028(13) 0.0462(5) Uani 1 1 d . .
H11 H 0.4838 0.0319 0.6871 0.055 Uiso 1 1 calc R U
C12 C 0.44420(9) 0.02177(7) 0.57713(13) 0.0430(5) Uani 1 1 d . .
H12 H 0.4098 -0.0002 0.5984 0.052 Uiso 1 1 calc R U
C13 C 0.45110(8) 0.03532(7) 0.49361(13) 0.0379(4) Uani 1 1 d . .
H13 H 0.4209 0.0222 0.4592 0.046 Uiso 1 1 calc R U
C14 C 0.50266(7) 0.06867(7) 0.45788(12) 0.0321(4) Uani 1 1 d . .
C15 C 0.67952(7) 0.22512(7) 0.25962(10) 0.0280(3) Uani 1 1 d . .
C16 C 0.65116(8) 0.25093(8) 0.21751(14) 0.0413(4) Uani 1 1 d . .
H16A H 0.6325 0.2597 0.2591 0.062 Uiso 1 1 calc R U
H16B H 0.6258 0.2264 0.1773 0.062 Uiso 1 1 calc R U
H16C H 0.6771 0.2832 0.1893 0.062 Uiso 1 1 calc R U
C17 C 0.59933(7) 0.05431(7) 0.21928(11) 0.0313(4) Uani 1 1 d . .
C18 C 0.58669(9) 0.01488(10) 0.14808(14) 0.0479(5) Uani 1 1 d . .
H18A H 0.6197 0.0201 0.1239 0.072 Uiso 1 1 calc R U
H18B H 0.5662 0.0207 0.1058 0.072 Uiso 1 1 calc R U
H18C H 0.5662 -0.0212 0.1692 0.072 Uiso 1 1 calc R U
C19 C 0.73868(8) 0.09952(7) 0.45318(11) 0.0338(4) Uani 1 1 d . .
H19 H 0.7689 0.1275 0.4276 0.041 Uiso 1 1 calc R U
C20 C 0.79760(8) 0.10635(10) 0.56714(13) 0.0477(5) Uani 1 1 d . .
H20A H 0.8244 0.1324 0.5301 0.072 Uiso 1 1 calc R U
H20B H 0.8064 0.0789 0.5801 0.072 Uiso 1 1 calc R U
H20C H 0.7966 0.1238 0.6181 0.072 Uiso 1 1 calc R U
C21 C 0.70031(10) 0.04045(10) 0.57355(17) 0.0626(7) Uani 1 1 d . .
H21A H 0.6922 0.0565 0.6201 0.094 Uiso 1 1 calc R U
H21B H 0.7097 0.0147 0.5942 0.094 Uiso 1 1 calc R U
H21C H 0.6694 0.0226 0.5376 0.094 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 -9 9 0.0395 4.0086 -8.9942 8.9978 0.4723 -0.4132 0.7752
-9 16 5 0.0723 -8.9891 15.9985 4.9939 -0.7013 -0.6928 0.0707
9 -10 -9 0.0435 8.9847 -10.0022 -8.9934 0.3142 0.9452 -0.3443
8 -18 1 0.0670 7.9967 -17.9951 1.0037 0.8785 0.2684 0.3210
-14 5 -7 0.0644 -14.0021 4.9989 -6.9980 0.0834 -0.1090 -1.0106
-7 18 -1 0.0757 -6.9971 17.9948 -1.0037 -0.9085 -0.2287 -0.2841
14 -4 6 0.0807 14.0009 -3.9997 5.9983 -0.1492 0.1725 0.9409
2 9 -8 0.0425 1.9900 8.9931 -7.9982 -0.6485 0.5868 -0.4811
-6 4 -10 0.0359 -6.0092 3.9961 -9.9963 -0.1065 0.4025 -0.9345
6 -3 10 0.0594 6.0093 -2.9965 9.9961 0.0446 -0.4033 0.9371
-9 -3 -8 0.0550 -9.0059 -2.9998 -7.9957 0.4248 0.1607 -0.9190
-15 3 -6 0.0674 -15.0006 3.0003 -5.9981 0.2411 -0.2113 -0.9805
-4 9 -9 0.0395 -4.0086 8.9942 -8.9978 -0.4723 0.4132 -0.7752
4 6 9 0.0702 4.0095 6.0004 8.9945 -0.4567 -0.4260 0.8144
-10 4 9 0.0545 -9.9846 4.0046 8.9947 0.0874 -0.9798 0.2917
1 -10 8 0.0338 1.0086 -9.9935 7.9985 0.6204 -0.4669 0.5894
-5 -8 7 0.0384 -4.9899 -7.9931 6.9984 0.6727 -0.6423 0.3005
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
O1 Ni1 Ni2 42.83(3) . .
O1 Ni1 O3 82.66(5) . 18_545
O1 Ni1 O5 91.30(5) . .
O1 Ni1 O9 90.01(5) . .
O2 Ni1 Ni2 122.28(3) . .
O2 Ni1 O1 83.37(5) . .
O2 Ni1 O3 164.49(5) . 18_545
O2 Ni1 O5 80.08(5) . .
O2 Ni1 O9 91.03(5) . .
O3 Ni1 Ni2 42.36(3) 18_545 .
O3 Ni1 O5 93.53(5) 18_545 .
O5 Ni1 Ni2 81.84(3) . .
O7 Ni1 Ni2 140.88(4) . .
O7 Ni1 O1 176.18(5) . .
O7 Ni1 O2 92.87(5) . .
O7 Ni1 O3 101.16(5) . 18_545
O7 Ni1 O5 88.71(5) . .
O7 Ni1 O9 89.38(5) . .
O9 Ni1 Ni2 105.16(4) . .
O9 Ni1 O3 95.67(5) . 18_545
O9 Ni1 O5 170.79(5) . .
O1 Ni2 Ni1 42.61(3) . .
O1 Ni2 O5 110.59(5) . 18_545
O1 Ni2 O6 88.54(5) . .
O2 Ni2 Ni1 125.80(3) 18_545 .
O2 Ni2 O1 168.28(5) 18_545 .
O2 Ni2 O5 79.58(5) 18_545 18_545
O2 Ni2 O6 86.21(5) 18_545 .
O3 Ni2 Ni1 43.56(3) 18_545 .
O3 Ni2 O1 83.59(5) 18_545 .
O3 Ni2 O2 85.93(5) 18_545 18_545
O3 Ni2 O5 165.28(5) 18_545 18_545
O3 Ni2 O6 89.86(5) 18_545 .
O3 Ni2 O8 95.49(5) 18_545 18_545
O5 Ni2 Ni1 148.11(3) 18_545 .
O6 Ni2 Ni1 77.34(3) . .
O6 Ni2 O5 86.66(4) . 18_545
O8 Ni2 Ni1 107.17(4) 18_545 .
O8 Ni2 O1 92.88(5) 18_545 .
O8 Ni2 O2 93.31(5) 18_545 18_545
O8 Ni2 O5 87.95(5) 18_545 18_545
O8 Ni2 O6 174.59(5) 18_545 .
Ni1 O1 Ni2 94.56(5) . .
C1 O1 Ni1 120.78(11) . .
C1 O1 Ni2 138.13(11) . .
Ni1 O2 Ni2 98.87(5) . 17
C7 O2 Ni1 129.78(11) . .
C7 O2 Ni2 123.05(11) . 17
Ni2 O3 Ni1 94.08(5) 17 17
C14 O3 Ni1 123.94(11) . 17
C14 O3 Ni2 125.58(11) . 17
Ni1 O5 Ni2 94.56(5) . 17
C15 O5 Ni1 124.27(10) . .
C15 O5 Ni2 126.69(10) . 17
C15 O6 Ni2 131.75(11) . .
C17 O7 Ni1 128.93(11) . .
C17 O8 Ni2 127.86(11) . 17
C19 O9 Ni1 119.73(12) . .
C19 N1 C20 121.25(17) . .
C19 N1 C21 122.25(17) . .
C21 N1 C20 116.34(17) . .
O1 C1 C2 119.71(17) . .
O1 C1 C6 122.81(16) . .
C2 C1 C6 117.48(17) . .
C3 C2 C1 121.8(2) . .
C2 C3 C4 120.9(2) . .
C5 C4 C3 119.4(2) . .
C4 C5 C6 121.4(2) . .
C4 C5 C10 118.71(19) . .
C6 C5 C10 119.88(18) . .
C1 C6 C7 122.48(16) . .
C5 C6 C1 118.83(17) . .
C5 C6 C7 118.64(17) . .
O2 C7 C6 119.75(16) . .
O2 C7 C8 118.84(16) . .
C8 C7 C6 121.39(16) . .
C9 C8 C7 118.08(17) . .
C14 C8 C7 123.02(16) . .
C14 C8 C9 118.62(17) . .
C8 C9 C10 120.34(18) . .
C11 C9 C8 121.2(2) . .
C11 C9 C10 118.43(18) . .
O4 C10 C5 120.1(2) . .
O4 C10 C9 121.2(2) . .
C9 C10 C5 118.62(17) . .
C9 C11 C12 119.97(19) . .
C13 C12 C11 120.18(18) . .
C12 C13 C14 122.3(2) . .
O3 C14 C8 124.90(15) . .
O3 C14 C13 117.49(17) . .
C13 C14 C8 117.61(17) . .
O5 C15 C16 117.40(15) . .
O6 C15 O5 124.13(15) . .
O6 C15 C16 118.47(15) . .
O7 C17 O8 126.27(16) . .
O7 C17 C18 117.00(16) . .
O8 C17 C18 116.73(16) . .
O9 C19 N1 124.16(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 Ni2 2.9874(4) .
Ni1 O1 2.0289(12) .
Ni1 O2 2.0243(12) .
Ni1 O3 2.0638(12) 18_545
Ni1 O5 2.0890(11) .
Ni1 O7 1.9996(12) .
Ni1 O9 2.0619(12) .
Ni2 O1 2.0375(12) .
Ni2 O2 2.0308(12) 18_545
Ni2 O3 2.0181(12) 18_545
Ni2 O5 2.1040(11) 18_545
Ni2 O6 2.0755(12) .
Ni2 O8 2.0226(12) 18_545
O1 C1 1.314(2) .
O2 Ni2 2.0306(12) 17
O2 C7 1.269(2) .
O3 Ni1 2.0637(12) 17
O3 Ni2 2.0181(12) 17
O3 C14 1.321(2) .
O4 C10 1.229(3) .
O5 Ni2 2.1039(11) 17
O5 C15 1.285(2) .
O6 C15 1.246(2) .
O7 C17 1.255(2) .
O8 Ni2 2.0222(12) 17
O8 C17 1.262(2) .
O9 C19 1.248(2) .
N1 C19 1.318(2) .
N1 C20 1.455(2) .
N1 C21 1.450(3) .
C1 C2 1.414(3) .
C1 C6 1.429(3) .
C2 C3 1.377(3) .
C3 C4 1.385(3) .
C4 C5 1.376(3) .
C5 C6 1.427(3) .
C5 C10 1.483(3) .
C6 C7 1.459(3) .
C7 C8 1.448(3) .
C8 C9 1.428(3) .
C8 C14 1.426(3) .
C9 C10 1.481(3) .
C9 C11 1.376(3) .
C11 C12 1.393(3) .
C12 C13 1.370(3) .
C13 C14 1.418(2) .
C15 C16 1.503(2) .
C17 C18 1.510(3) .
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
Ni1 O1 C1 C2 142.85(15) .
Ni1 O1 C1 C6 -37.9(2) .
Ni1 O2 C7 C6 9.7(2) .
Ni1 O2 C7 C8 -168.59(11) .
Ni1 O3 C14 C8 -124.76(15) 17
Ni1 O3 C14 C13 54.43(19) 17
Ni1 O5 C15 O6 8.7(2) .
Ni1 O5 C15 C16 -172.11(12) .
Ni1 O7 C17 O8 -12.7(3) .
Ni1 O7 C17 C18 167.79(14) .
Ni1 O9 C19 N1 149.66(15) .
Ni2 O1 C1 C2 -0.6(3) .
Ni2 O1 C1 C6 178.67(12) .
Ni2 O2 C7 C6 -131.66(13) 17
Ni2 O2 C7 C8 50.03(19) 17
Ni2 O3 C14 C8 1.2(2) 17
Ni2 O3 C14 C13 -179.62(11) 17
Ni2 O5 C15 O6 137.58(14) 17
Ni2 O5 C15 C16 -43.2(2) 17
Ni2 O6 C15 O5 -11.2(3) .
Ni2 O6 C15 C16 169.61(13) .
Ni2 O8 C17 O7 11.0(3) 17
Ni2 O8 C17 C18 -169.54(13) 17
O1 C1 C2 C3 -177.25(19) .
O1 C1 C6 C5 178.87(16) .
O1 C1 C6 C7 -3.8(3) .
O2 C7 C8 C9 158.36(15) .
O2 C7 C8 C14 -15.4(2) .
C1 C2 C3 C4 -1.4(4) .
C1 C6 C7 O2 19.6(2) .
C1 C6 C7 C8 -162.11(16) .
C2 C1 C6 C5 -1.9(3) .
C2 C1 C6 C7 175.43(17) .
C2 C3 C4 C5 -2.4(4) .
C3 C4 C5 C6 3.9(3) .
C3 C4 C5 C10 -175.6(2) .
C4 C5 C6 C1 -1.8(3) .
C4 C5 C6 C7 -179.17(19) .
C4 C5 C10 O4 -7.4(3) .
C4 C5 C10 C9 169.1(2) .
C5 C6 C7 O2 -163.07(16) .
C5 C6 C7 C8 15.2(2) .
C6 C1 C2 C3 3.5(3) .
C6 C5 C10 O4 173.1(2) .
C6 C5 C10 C9 -10.4(3) .
C6 C7 C8 C9 -19.9(2) .
C6 C7 C8 C14 166.30(16) .
C7 C8 C9 C10 9.1(3) .
C7 C8 C9 C11 -170.23(17) .
C7 C8 C14 O3 -11.5(3) .
C7 C8 C14 C13 169.28(15) .
C8 C9 C10 O4 -177.9(2) .
C8 C9 C10 C5 5.6(3) .
C8 C9 C11 C12 -1.1(3) .
C9 C8 C14 O3 174.72(16) .
C9 C8 C14 C13 -4.5(2) .
C9 C11 C12 C13 -0.8(3) .
C10 C5 C6 C1 177.71(17) .
C10 C5 C6 C7 0.3(3) .
C10 C9 C11 C12 179.50(19) .
C11 C9 C10 O4 1.5(3) .
C11 C9 C10 C5 -175.01(19) .
C11 C12 C13 C14 0.0(3) .
C12 C13 C14 O3 -176.57(16) .
C12 C13 C14 C8 2.7(3) .
C14 C8 C9 C10 -176.83(17) .
C14 C8 C9 C11 3.8(3) .
C20 N1 C19 O9 -178.52(18) .
C21 N1 C19 O9 -3.2(3) .
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 0.000 0.000 0.500 867 202 'DMF, about 5 molecules'
2 0.333 0.667 1.167 864 202 'DMF, about 5 molecules'
3 0.667 0.333 0.833 864 202 'DMF, about 5 molecules'
