#------------------------------------------------------------------------------
#$Date: 2018-03-16 05:50:18 +0200 (Fri, 16 Mar 2018) $
#$Revision: 206969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045870.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_7045870
loop_
_publ_author_name
'Fraser, Hector'
'Nichol, Gary Stephen'
'Uhrin, Dusan'
'Nielsen, Ulla Gro'
'Evangelisti, Marco'
'Schnack, Jürgen'
'Brechin, Euan K.'
_publ_section_title
;
 Order in disorder: solution and solid-state studies of [MIII2MII5] wheels
 (MIII = Cr, Al; MII = Ni, Zn)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT00685G
_journal_year                    2018
_chemical_formula_moiety
'C72 H72 Al2 N12 Ni5 O12, 4(Cl1 O4), 9 C H4 O'
_chemical_formula_sum            'C81 H108 Al2 Cl4 N12 Ni5 O37'
_chemical_formula_weight         2331.10
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2016-11-15
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2018-01-24 deposited with the CCDC.
2018-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.53160(10)
_cell_length_b                   14.53160(10)
_cell_length_c                   37.9260(9)
_cell_measurement_reflns_used    20349
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      75.3420
_cell_measurement_theta_min      4.1950
_cell_volume                     6935.77(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  29.00   1.00   10.00    --  -43.17  38.00 -90.00   95
  2  ω    -70.00  27.00   1.00   10.00    --  -43.17  57.00  90.00   97
  3  ω   -100.00  -7.00   1.00   10.00    --  -43.17 133.00 -49.00   93
  4  ω    -66.00  29.00   1.00   10.00    --  -43.17  38.00-180.00   95
  5  ω   -113.00 -17.00   1.00   10.00    --  -43.17 -57.00 -60.00   96
  6  ω     23.00  98.00   1.00   10.00    --   43.17-125.00-120.00   75
  7  ω     41.00 128.00   1.00   30.00    --  111.00-137.00  64.00   87
  8  ω     83.00 178.00   1.00   30.00    --  111.00  61.00 -30.00   95
  9  ω     30.00 109.00   1.00   30.00    --  111.00 -94.00  60.00   79
 10  ω     94.00 178.00   1.00   30.00    --  111.00 125.00-180.00   84
 11  ω     37.00 142.00   1.00   30.00    --  111.00 -77.00 -60.00  105
 12  ω     39.00 121.00   1.00   30.00    --  111.00-125.00 -30.00   82
 13  ω     30.00 109.00   1.00   30.00    --  111.00 -94.00  90.00   79
 14  ω     83.00 178.00   1.00   30.00    --  111.00  61.00-180.00   95
 15  ω     30.00 109.00   1.00   30.00    --  111.00 -94.00 150.00   79
 16  ω     41.00 139.00   1.00   30.00    --  111.00 -61.00-180.00   98
 17  ω     39.00 121.00   1.00   30.00    --  111.00-125.00  30.00   82
 18  ω     39.00 121.00   1.00   30.00    --  111.00-125.00 -90.00   82
 19  ω     39.00 121.00   1.00   30.00    --  111.00-125.00 150.00   82
 20  ω     87.00 161.00   1.00   30.00    --  111.00  45.00 -60.00   74
 21  ω     72.00 125.00   1.00   30.00    --  111.00-133.00-117.00   53
 22  ω    109.00 153.00   1.00   30.00    --  111.00  61.00-120.00   44
 23  ω     81.00 106.00   1.00   30.00    --  111.00  77.00-120.00   25
 24  ω    118.00 176.00   1.00   30.00    --  111.00  77.00-120.00   58
 25  ω     67.00 108.00   1.00   30.00    --  111.00 -94.00  30.00   41
 26  ω     55.00  85.00   1.00   30.00    --  111.00 -94.00 120.00   30
 27  ω    133.00 159.00   1.00   30.00    --  111.00 125.00 -90.00   26
 28  ω     55.00  81.00   1.00   30.00    --  111.00-125.00  60.00   26
 29  ω    112.00 156.00   1.00   30.00    --  111.00 -15.00  60.00   44
 30  ω     34.00  96.00   1.00   30.00    --  111.00 -15.00  60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0125820000
_diffrn_orient_matrix_UB_12      -0.0182141000
_diffrn_orient_matrix_UB_13      0.0401524000
_diffrn_orient_matrix_UB_21      0.0000989000
_diffrn_orient_matrix_UB_22      0.1053696000
_diffrn_orient_matrix_UB_23      0.0046000000
_diffrn_orient_matrix_UB_31      -0.1217544000
_diffrn_orient_matrix_UB_32      -0.0595794000
_diffrn_orient_matrix_UB_33      -0.0041674000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            32013
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.591
_diffrn_reflns_theta_min         3.700
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.195
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0943 before and 0.0760 after correction.
The Ratio of minimum to maximum transmission is 0.6782.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       plate
_exptl_crystal_F_000             3624
_exptl_crystal_recrystallization_method
'The material was recrystallised from methanol by hydrothermal bomb'
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.089
_platon_squeeze_details
'approx 27 molecules of MeOH per unit cell masked with SQUEEZE'
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1395P)²+42.4831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.2395
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3044
_reflns_number_total             3217
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00685g2.cif
_cod_data_source_block           3
_cod_original_cell_volume        6935.77(19)
_cod_database_code               7045870
_chemical_oxdiff_formula         'C30 H30 N10 O10 Ni Cl Al'
_chemical_oxdiff_usercomment     '@ 120 K 754o SOC'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{Ni1, Al1}
3. Uiso/Uaniso restraints and constraints
Uanis(Ni1) = Uanis(Al1)
4. Others
 Fixed Sof: Ni1(0.66667) Al1(0.33333)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_shelx_shelxl_version_number     2016/6
_olex2_date_sample_data_collection 2016-11-11
_olex2_date_sample_submission    2016-10-14
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id '754o SOB'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 2.062
_oxdiff_exptl_absorpt_empirical_full_min 0.626
_platon_squeeze_void_probe_radius 1.20
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.50701(6) 0.60324(6) 0.66390(2) 0.0311(3) Uani 0.6667 1 d . . . A 2
Al1 Al 0.50701(6) 0.60324(6) 0.66390(2) 0.0311(3) Uani 0.3333 1 d . . . A 2
Ni2 Ni 0.333333 0.666667 0.666667 0.0299(4) Uani 1 6 d S T P A .
O1 O 0.3690(2) 0.5653(2) 0.63984(8) 0.0353(6) Uani 1 1 d . . . . .
O2 O 0.4092(2) 0.4776(2) 0.69021(8) 0.0393(6) Uani 1 1 d . . . . .
N1 N 0.5217(3) 0.5277(3) 0.62113(11) 0.0442(8) Uani 1 1 d . . . . .
N2 N 0.6127(3) 0.5974(3) 0.69770(9) 0.0363(7) Uani 1 1 d . . . . .
C1 C 0.5889(4) 0.4937(4) 0.61488(14) 0.0501(11) Uani 1 1 d . . . . .
H1 H 0.634020 0.497194 0.633574 0.060 Uiso 1 1 calc R . . . .
C2 C 0.5979(4) 0.4537(4) 0.58318(17) 0.0594(13) Uani 1 1 d . . . . .
H2 H 0.649230 0.432135 0.579927 0.071 Uiso 1 1 calc R . . . .
C3 C 0.5299(5) 0.4452(5) 0.55571(17) 0.0646(14) Uani 1 1 d . . . . .
H3 H 0.534543 0.418364 0.533352 0.078 Uiso 1 1 calc R . . . .
C4 C 0.4548(4) 0.4770(4) 0.56169(14) 0.0558(12) Uani 1 1 d . . . . .
H4 H 0.406485 0.470605 0.543703 0.067 Uiso 1 1 calc R . . . .
C5 C 0.4527(4) 0.5177(3) 0.59424(13) 0.0452(10) Uani 1 1 d . . . . .
C6 C 0.3749(4) 0.5558(4) 0.60272(12) 0.0449(10) Uani 1 1 d . . . . .
H6A H 0.398633 0.625452 0.591389 0.054 Uiso 1 1 calc R . . . .
H6B H 0.303706 0.504512 0.593356 0.054 Uiso 1 1 calc R . . . .
C7 C 0.7176(3) 0.6653(3) 0.69922(12) 0.0412(9) Uani 1 1 d . . . . .
H7 H 0.748776 0.721730 0.682634 0.049 Uiso 1 1 calc R . . . .
C8 C 0.7821(4) 0.6559(4) 0.72415(15) 0.0532(12) Uani 1 1 d . . . . .
H8 H 0.856294 0.704940 0.724595 0.064 Uiso 1 1 calc R . . . .
C9 C 0.7369(4) 0.5746(5) 0.74822(15) 0.0576(13) Uani 1 1 d . . . . .
H9 H 0.779385 0.566798 0.765699 0.069 Uiso 1 1 calc R . . . .
C10 C 0.6283(4) 0.5038(4) 0.74663(13) 0.0507(11) Uani 1 1 d . . . . .
H10 H 0.595512 0.446897 0.763019 0.061 Uiso 1 1 calc R . . . .
C11 C 0.5684(3) 0.5171(3) 0.72089(11) 0.0400(9) Uani 1 1 d . . . . .
C12 C 0.4504(3) 0.4434(3) 0.71694(12) 0.0418(9) Uani 1 1 d . . . . .
H12A H 0.436394 0.370873 0.711506 0.050 Uiso 1 1 calc R . . . .
H12B H 0.414520 0.440446 0.739440 0.050 Uiso 1 1 calc R . . . .
Cl1 Cl 0.666667 0.333333 0.67598(9) 0.0791(8) Uani 1 3 d S T P . .
O3 O 0.5615(4) 0.3021(4) 0.66643(19) 0.0993(19) Uani 1 1 d . . . . .
O4 O 0.666667 0.333333 0.7143(3) 0.138(5) Uani 1 3 d S T P . .
Cl2 Cl 0.333333 0.666667 0.51041(8) 0.0957(10) Uani 1 3 d S T P . .
O5 O 0.333333 0.666667 0.4738(2) 0.090(3) Uani 1 3 d S T P . .
O6 O 0.4336(8) 0.6914(10) 0.5236(2) 0.174(4) 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 0.0181 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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
Ni Ni -3.0029 0.5091 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -9 5 0.1044
-3 9 -4 0.0720
9 -4 4 0.1173
2 7 -1 0.0976
-8 0 -2 0.0904
-2 -7 1 0.0964
1 -1 -24 0.0115
8 0 -7 0.1102
-3 1 24 0.0515
5 0 19 0.1217
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 O1 82.56(15) . 15_556
O1 Ni1 N1 81.34(14) . .
O1 Ni1 N2 160.65(13) . .
O2 Ni1 O1 93.06(13) . 15_556
O2 Ni1 O1 77.13(12) 15_556 15_556
O2 Ni1 O1 99.74(12) 15_556 .
O2 Ni1 O1 79.31(12) . .
O2 Ni1 O2 170.17(12) . 15_556
O2 Ni1 N1 97.36(14) . .
O2 Ni1 N1 92.15(13) 15_556 .
O2 Ni1 N2 81.33(13) . .
O2 Ni1 N2 99.33(14) 15_556 .
N1 Ni1 O1 158.83(15) . 15_556
N1 Ni1 N2 101.24(15) . .
N2 Ni1 O1 98.51(13) . 15_556
O1 Ni2 O1 97.68(11) 13_566 14_456
O1 Ni2 O1 180.0 15_556 3_565
O1 Ni2 O1 82.32(11) 13_566 3_565
O1 Ni2 O1 82.32(11) 14_456 .
O1 Ni2 O1 97.68(11) 3_565 .
O1 Ni2 O1 180.0 14_456 2_665
O1 Ni2 O1 97.68(11) 3_565 2_665
O1 Ni2 O1 82.32(11) 14_456 3_565
O1 Ni2 O1 82.32(11) 15_556 2_665
O1 Ni2 O1 97.68(11) 14_456 15_556
O1 Ni2 O1 180.0 13_566 .
O1 Ni2 O1 82.32(11) 13_566 2_665
O1 Ni2 O1 82.32(11) 15_556 .
O1 Ni2 O1 97.68(11) 13_566 15_556
O1 Ni2 O1 97.68(11) 2_665 .
Ni1 O1 Ni2 98.79(12) . .
Ni2 O1 Ni1 96.23(12) . 14_456
C6 O1 Ni1 112.1(2) . .
C6 O1 Ni1 119.1(2) . 14_456
C6 O1 Ni2 127.4(2) . .
C12 O2 Ni1 118.0(2) . .
C12 O2 Ni1 136.4(3) . 14_456
C1 N1 Ni1 130.2(4) . .
C1 N1 C5 117.5(4) . .
C5 N1 Ni1 112.2(3) . .
C7 N2 Ni1 126.9(3) . .
C7 N2 C11 119.1(4) . .
C11 N2 Ni1 113.9(3) . .
N1 C1 H1 117.8 . .
N1 C1 C2 124.3(5) . .
C2 C1 H1 117.8 . .
C1 C2 H2 120.8 . .
C1 C2 C3 118.5(5) . .
C3 C2 H2 120.8 . .
C2 C3 H3 120.5 . .
C2 C3 C4 118.9(5) . .
C4 C3 H3 120.5 . .
C3 C4 H4 120.8 . .
C5 C4 C3 118.5(5) . .
C5 C4 H4 120.8 . .
N1 C5 C6 115.9(4) . .
C4 C5 N1 122.3(4) . .
C4 C5 C6 121.8(4) . .
O1 C6 C5 109.7(4) . .
O1 C6 H6A 109.7 . .
O1 C6 H6B 109.7 . .
C5 C6 H6A 109.7 . .
C5 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
N2 C7 H7 118.9 . .
N2 C7 C8 122.2(4) . .
C8 C7 H7 118.9 . .
C7 C8 H8 120.6 . .
C9 C8 C7 118.9(4) . .
C9 C8 H8 120.6 . .
C8 C9 H9 120.5 . .
C8 C9 C10 119.1(5) . .
C10 C9 H9 120.5 . .
C9 C10 H10 120.4 . .
C11 C10 C9 119.2(5) . .
C11 C10 H10 120.4 . .
N2 C11 C10 121.5(4) . .
N2 C11 C12 115.7(3) . .
C10 C11 C12 122.8(4) . .
O2 C12 C11 111.0(3) . .
O2 C12 H12A 109.4 . .
O2 C12 H12B 109.4 . .
C11 C12 H12A 109.4 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
O3 Cl1 O3 113.6(3) 2_655 3_665
O3 Cl1 O3 113.6(3) 2_655 .
O3 Cl1 O3 113.6(3) 3_665 .
O3 Cl1 O4 104.9(3) 2_655 .
O3 Cl1 O4 104.9(3) 3_665 .
O3 Cl1 O4 104.9(3) . .
O5 Cl2 O6 110.8(4) . 2_665
O5 Cl2 O6 110.8(4) . 3_565
O5 Cl2 O6 110.8(4) . .
O6 Cl2 O6 108.1(4) 2_665 .
O6 Cl2 O6 108.1(4) 2_665 3_565
O6 Cl2 O6 108.1(4) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.013(3) .
Ni1 O1 2.094(3) 15_556
Ni1 O2 1.948(3) 15_556
Ni1 O2 1.938(3) .
Ni1 N1 2.029(4) .
Ni1 N2 2.035(4) .
Ni2 O1 2.059(3) 14_456
Ni2 O1 2.059(3) 3_565
Ni2 O1 2.059(3) 13_566
Ni2 O1 2.059(3) .
Ni2 O1 2.059(3) 15_556
Ni2 O1 2.059(3) 2_665
O1 C6 1.421(6) .
O2 C12 1.389(5) .
N1 C1 1.317(6) .
N1 C5 1.386(6) .
N2 C7 1.340(5) .
N2 C11 1.341(6) .
C1 H1 0.9500 .
C1 C2 1.370(8) .
C2 H2 0.9500 .
C2 C3 1.399(8) .
C3 H3 0.9500 .
C3 C4 1.399(8) .
C4 H4 0.9500 .
C4 C5 1.376(7) .
C5 C6 1.521(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7 0.9500 .
C7 C8 1.385(7) .
C8 H8 0.9500 .
C8 C9 1.373(8) .
C9 H9 0.9500 .
C9 C10 1.389(7) .
C10 H10 0.9500 .
C10 C11 1.385(6) .
C11 C12 1.508(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
Cl1 O3 1.407(5) 2_655
Cl1 O3 1.407(6) 3_665
Cl1 O3 1.407(5) .
Cl1 O4 1.454(12) .
Cl2 O5 1.388(8) .
Cl2 O6 1.407(8) 2_665
Cl2 O6 1.407(8) 3_565
Cl2 O6 1.407(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
Ni1 O1 C6 C5 30.6(4) .
Ni1 O1 C6 C5 -82.6(4) 14_456
Ni1 O2 C12 C11 -179.6(3) 14_456
Ni1 O2 C12 C11 1.9(5) .
Ni1 N1 C1 C2 -172.7(4) .
Ni1 N1 C5 C4 174.5(4) .
Ni1 N1 C5 C6 -4.8(5) .
Ni1 N2 C7 C8 177.8(3) .
Ni1 N2 C11 C10 -177.5(4) .
Ni1 N2 C11 C12 2.5(5) .
Ni2 O1 C6 C5 151.8(3) .
N1 C1 C2 C3 -1.8(8) .
N1 C5 C6 O1 -16.9(5) .
N2 C7 C8 C9 -0.3(7) .
N2 C11 C12 O2 -2.9(6) .
C1 N1 C5 C4 -1.9(7) .
C1 N1 C5 C6 178.8(4) .
C1 C2 C3 C4 -0.5(9) .
C2 C3 C4 C5 1.5(8) .
C3 C4 C5 N1 -0.3(8) .
C3 C4 C5 C6 179.0(5) .
C4 C5 C6 O1 163.8(4) .
C5 N1 C1 C2 3.0(7) .
C7 N2 C11 C10 0.9(6) .
C7 N2 C11 C12 -179.0(4) .
C7 C8 C9 C10 0.5(8) .
C8 C9 C10 C11 -0.1(8) .
C9 C10 C11 N2 -0.7(7) .
C9 C10 C11 C12 179.2(5) .
C10 C11 C12 O2 177.2(4) .
C11 N2 C7 C8 -0.4(6) .
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 0.333 0.667 0.167 475 138 ' '
2 0.000 0.000 0.500 473 138 ' '
3 -0.333 0.333 0.833 476 138 ' '
loop_
_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
6.9938 -8.9906 5.0152 0.2771 -0.9236 -0.3368
-2.9978 8.9927 -4.0182 -0.2874 0.9288 -0.1540
8.9912 -3.9928 4.0022 0.1203 -0.4014 -0.8735
1.9969 6.9966 -1.0180 -0.1934 0.7327 -0.6557
-7.9920 -0.0041 -1.9940 0.0206 -0.0104 0.9816
-1.9969 -6.9966 1.0180 0.1934 -0.7327 0.6557
1.0094 -1.0014 -23.9840 -0.9575 -0.2157 0.0367
7.9958 0.0032 -7.0007 -0.3818 -0.0311 -0.9445
-3.0076 1.0004 23.9852 0.9827 0.2154 0.2066
4.9875 0.0044 18.9858 0.6995 0.0883 -0.6866
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 3 3.496
