#------------------------------------------------------------------------------
#$Date: 2017-07-25 06:38:45 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/66/1546619.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_1546619
loop_
_publ_author_name
'Kang, Byungjoon'
'Hong, Soon Hyeok'
_publ_section_title
;
 Photoredox Mediated Nickel Catalyzed C(sp3)--H Thiocarbonylation of
 Ethers
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC02516E
_journal_year                    2017
_chemical_formula_moiety         'C54 H76 Cl4 N4 Ni2'
_chemical_formula_sum            'C54 H76 Cl4 N4 Ni2'
_chemical_formula_weight         1040.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2016-11-11 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                110.000(4)
_cell_angle_beta                 107.743(3)
_cell_angle_gamma                96.007(3)
_cell_formula_units_Z            1
_cell_length_a                   9.8953(4)
_cell_length_b                   12.1959(5)
_cell_length_c                   12.3731(5)
_cell_measurement_reflns_used    8816
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      76.0690
_cell_measurement_theta_min      3.9560
_cell_volume                     1299.51(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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  33.00   1.00    2.63    --  -41.24  38.00  30.00   99
  2  ω   -116.00 -17.00   1.00    2.63    --  -41.24 -38.00-150.00   99
  3  ω     23.00  97.00   1.00    2.63    --   41.24-125.00  60.00   74
  4  ω      1.00  82.00   1.00    2.63    --   41.24 -99.00-180.00   81
  5  ω     17.00  47.00   1.00    2.63    --   50.00  79.00 110.21   30
  6  ω     30.00 137.00   1.00    2.63    --   62.00  75.00 119.97  107
  7  ω     29.00 109.00   1.00   10.52    --  112.00 -94.00   0.00   80
  8  ω     57.00 151.00   1.00   10.52    --  112.00 178.00 -60.00   94
  9  ω     86.00 178.00   1.00   10.52    --  112.00  45.00 150.00   92
 10  ω     36.00 116.00   1.00   10.52    --  112.00-111.00 -60.00   80
 11  ω     36.00 145.00   1.00   10.52    --  112.00 -77.00 -60.00  109
 12  ω     36.00 116.00   1.00   10.52    --  112.00-111.00  90.00   80
 13  ω     36.00 140.00   1.00   10.52    --  112.00 -30.00 120.00  104
 14  ω     83.00 178.00   1.00   10.52    --  112.00  61.00  90.00   95
 15  ω     83.00 178.00   1.00   10.52    --  112.00  61.00  30.00   95
 16  ω     29.00 109.00   1.00   10.52    --  112.00 -94.00  90.00   80
 17  ω     83.00 178.00   1.00   10.52    --  112.00  61.00  60.00   95
 18  ω     36.00 116.00   1.00   10.52    --  112.00-111.00 -90.00   80
 19  ω     86.00 178.00   1.00   10.52    --  112.00  45.00 120.00   92
 20  ω    100.00 178.00   1.00   10.52    --  112.00 111.00 150.00   78
 21  ω     36.00 116.00   1.00   10.52    --  112.00-111.00-180.00   80
 22  ω     40.00 141.00   1.00   10.52    --  112.00 -61.00  90.00  101
 23  ω     36.00 145.00   1.00   10.52    --  112.00 -77.00-180.00  109
 24  ω     57.00 151.00   1.00   10.52    --  112.00 178.00-180.00   94
 25  ω     16.00  45.00   1.00    2.63    --   50.00  82.00-147.94   29
 26  ω     21.00  47.00   1.00    2.63    --   54.00  79.00  -6.95   26
 27  ω     21.00  47.00   1.00    2.63    --   54.00  79.00  67.97   26
 28  ω     20.00  46.00   1.00    2.63    --   54.00  81.00 -66.16   26
 29  ω     30.00 137.00   1.00    2.63    --   62.00  75.00 -41.84  107
 30  ω     79.00 178.00   1.00   10.52    --  112.00  77.00-180.00   99
 31  ω     59.00 178.00   1.00   10.52    --  112.00  15.00 -60.00  119
 32  ω     86.00 153.00   1.00   10.52    --  112.00  45.00   0.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0924650000
_diffrn_orient_matrix_UB_12      0.1144759000
_diffrn_orient_matrix_UB_13      0.0083534000
_diffrn_orient_matrix_UB_21      0.0078208000
_diffrn_orient_matrix_UB_22      -0.0701678000
_diffrn_orient_matrix_UB_23      -0.1269275000
_diffrn_orient_matrix_UB_31      -0.1401714000
_diffrn_orient_matrix_UB_32      0.0329066000
_diffrn_orient_matrix_UB_33      -0.0637496000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21503
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.547
_diffrn_reflns_theta_min         3.967
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.514
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0535
_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)+(0.0830P)²+1.7590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4718
_reflns_number_total             5427
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc02516e2.cif
_cod_data_source_block           exp_565
_cod_original_cell_volume        1299.50(10)
_cod_database_code               1546619
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         C54H76Cl4N4Ni2
_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 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl1(0.7) Cl0A(0.3)
3.a Ternary CH refined with riding coordinates:
 C010(H010), C016(H016), C018(H018), C021(H021)
3.b Secondary CH2 refined with riding coordinates:
 C014(H01A,H01B), C023(H02A,H02B)
3.c Aromatic/amide H refined with riding coordinates:
 C012(H012), C013(H013), C015(H015), C022(H022), C024(H024), C027(H027)
3.d Idealised Me refined as rotating group:
 C019(H01C,H01D,H01E), C025(H02C,H02D,H02E), C026(H02F,H02G,H02H), C028(H02I,
 H02J,H02K), C029(H02L,H02M,H02N), C030(H03A,H03B,H03C), C031(H03D,H03E,H03F),
 C032(H03G,H03H,H03I)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.313
_oxdiff_exptl_absorpt_empirical_full_min 0.785
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.44402(5) 0.91061(4) 0.36924(4) 0.02626(16) Uani 1 1 d . . . .
Cl02 Cl 0.55117(8) 0.83894(8) 0.24307(8) 0.0427(2) Uani 1 1 d . . . .
N004 N 0.1879(2) 0.83778(17) 0.14957(18) 0.0187(4) Uani 1 1 d . . . .
N005 N 0.1608(2) 0.75690(18) 0.27599(18) 0.0193(4) Uani 1 1 d . . . .
C006 C 0.2568(3) 0.8273(2) 0.2557(2) 0.0180(4) Uani 1 1 d . . . .
C007 C 0.1261(3) 0.7222(2) 0.4492(2) 0.0222(5) Uani 1 1 d . . . .
C008 C 0.2447(3) 0.8952(2) 0.0833(2) 0.0205(5) Uani 1 1 d . . . .
C009 C 0.1937(3) 0.6993(2) 0.3619(2) 0.0194(5) Uani 1 1 d . . . .
C010 C 0.2501(3) 1.1009(2) 0.2365(2) 0.0258(5) Uani 1 1 d . . . .
H010 H 0.2237 1.0508 0.2776 0.031 Uiso 1 1 calc R . . .
C011 C 0.2775(3) 0.6123(2) 0.3475(2) 0.0211(5) Uani 1 1 d . . . .
C012 C 0.3058(3) 1.0688(2) 0.0435(2) 0.0266(5) Uani 1 1 d . . . .
H012 H 0.3217 1.1513 0.0656 0.032 Uiso 1 1 calc R . . .
C013 C 0.2926(3) 0.5495(2) 0.4240(3) 0.0268(5) Uani 1 1 d . . . .
H013 H 0.3487 0.4927 0.4171 0.032 Uiso 1 1 calc R . . .
C014 C 0.0299(3) 0.7859(2) 0.1010(2) 0.0228(5) Uani 1 1 d . . . .
H01A H -0.0065 0.7396 0.0125 0.027 Uiso 1 1 calc R . . .
H01B H -0.0239 0.8476 0.1191 0.027 Uiso 1 1 calc R . . .
C015 C 0.1439(3) 0.6560(3) 0.5226(3) 0.0293(6) Uani 1 1 d . . . .
H015 H 0.0999 0.6697 0.5811 0.035 Uiso 1 1 calc R . . .
C016 C 0.2441(3) 0.6860(2) -0.0617(3) 0.0315(6) Uani 1 1 d . . . .
H016 H 0.2266 0.6660 0.0039 0.038 Uiso 1 1 calc R . . .
C017 C 0.2666(3) 1.0197(2) 0.1198(2) 0.0221(5) Uani 1 1 d . . . .
C018 C 0.3487(3) 0.5834(2) 0.2515(2) 0.0234(5) Uani 1 1 d . . . .
H018 H 0.3472 0.6477 0.2209 0.028 Uiso 1 1 calc R . . .
C019 C 0.1277(4) 1.1650(3) 0.2063(3) 0.0356(6) Uani 1 1 d . . . .
H01C H 0.1508 1.2141 0.1651 0.053 Uiso 1 1 calc GR . . .
H01D H 0.1179 1.2146 0.2814 0.053 Uiso 1 1 calc GR . . .
H01E H 0.0377 1.1066 0.1536 0.053 Uiso 1 1 calc GR . . .
C020 C 0.2626(3) 0.8204(2) -0.0242(2) 0.0240(5) Uani 1 1 d . . . .
C021 C 0.0312(3) 0.8125(2) 0.4649(2) 0.0263(5) Uani 1 1 d . . . .
H021 H 0.0365 0.8549 0.4113 0.032 Uiso 1 1 calc R . . .
C022 C 0.3216(3) 0.9977(3) -0.0638(3) 0.0293(6) Uani 1 1 d . . . .
H022 H 0.3463 1.0321 -0.1136 0.035 Uiso 1 1 calc R . . .
C023 C 0.0205(3) 0.7061(2) 0.1707(2) 0.0242(5) Uani 1 1 d . . . .
H02A H -0.0614 0.7117 0.1982 0.029 Uiso 1 1 calc R . . .
H02B H 0.0121 0.6230 0.1204 0.029 Uiso 1 1 calc R . . .
C024 C 0.2258(3) 0.5701(3) 0.5101(3) 0.0313(6) Uani 1 1 d . . . .
H024 H 0.2358 0.5263 0.5594 0.038 Uiso 1 1 calc R . . .
C025 C 0.5077(3) 0.5793(3) 0.3068(3) 0.0357(6) Uani 1 1 d . . . .
H02C H 0.5585 0.6518 0.3786 0.053 Uiso 1 1 calc GR . . .
H02D H 0.5529 0.5718 0.2469 0.053 Uiso 1 1 calc GR . . .
H02E H 0.5118 0.5116 0.3296 0.053 Uiso 1 1 calc GR . . .
C026 C -0.1288(3) 0.7474(3) 0.4234(3) 0.0352(6) Uani 1 1 d . . . .
H02F H -0.1613 0.6912 0.3391 0.053 Uiso 1 1 calc GR . . .
H02G H -0.1882 0.8050 0.4302 0.053 Uiso 1 1 calc GR . . .
H02H H -0.1368 0.7054 0.4749 0.053 Uiso 1 1 calc GR . . .
C027 C 0.3003(3) 0.8741(3) -0.0971(2) 0.0277(5) Uani 1 1 d . . . .
H027 H 0.3115 0.8266 -0.1693 0.033 Uiso 1 1 calc R . . .
C028 C 0.3942(4) 1.1914(3) 0.3250(3) 0.0399(7) Uani 1 1 d . . . .
H02I H 0.4697 1.1493 0.3413 0.060 Uiso 1 1 calc GR . . .
H02J H 0.3837 1.2374 0.4010 0.060 Uiso 1 1 calc GR . . .
H02K H 0.4197 1.2441 0.2882 0.060 Uiso 1 1 calc GR . . .
C029 C 0.0831(4) 0.9061(3) 0.5979(3) 0.0357(6) Uani 1 1 d . . . .
H02L H 0.0800 0.8665 0.6524 0.054 Uiso 1 1 calc GR . . .
H02M H 0.0204 0.9612 0.6031 0.054 Uiso 1 1 calc GR . . .
H02N H 0.1813 0.9492 0.6214 0.054 Uiso 1 1 calc GR . . .
C030 C 0.2642(4) 0.4657(3) 0.1417(3) 0.0363(6) Uani 1 1 d . . . .
H03A H 0.2664 0.4007 0.1688 0.055 Uiso 1 1 calc GR . . .
H03B H 0.3082 0.4525 0.0804 0.055 Uiso 1 1 calc GR . . .
H03C H 0.1649 0.4697 0.1067 0.055 Uiso 1 1 calc GR . . .
C031 C 0.1132(4) 0.6151(3) -0.1818(3) 0.0403(7) Uani 1 1 d . . . .
H03D H 0.0269 0.6401 -0.1732 0.061 Uiso 1 1 calc GR . . .
H03E H 0.1005 0.5309 -0.1990 0.061 Uiso 1 1 calc GR . . .
H03F H 0.1303 0.6298 -0.2485 0.061 Uiso 1 1 calc GR . . .
C032 C 0.3828(5) 0.6474(3) -0.0751(4) 0.0542(9) Uani 1 1 d . . . .
H03G H 0.3989 0.6615 -0.1424 0.081 Uiso 1 1 calc GR . . .
H03H H 0.3715 0.5635 -0.0912 0.081 Uiso 1 1 calc GR . . .
H03I H 0.4647 0.6930 -0.0001 0.081 Uiso 1 1 calc GR . . .
Cl1 Cl 0.6649(2) 0.99592(15) 0.50376(13) 0.0628(4) Uani 0.7 1 d . P A 1
Cl0A Cl 0.5984(6) 1.0287(8) 0.5097(7) 0.145(4) Uani 0.3 1 d . P A 2
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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 -8 0.0274
0 -8 3 0.0196
6 -4 0 0.0240
-6 3 3 0.0148
1 -3 7 0.0431
-5 -3 0 0.0190
4 5 -2 0.0060
-5 3 -2 0.0231
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
Cl02 Ni01 Ni01 132.27(3) . 2_676
Cl02 Ni01 Cl1 84.49(6) . .
Cl02 Ni01 Cl1 173.48(5) . 2_676
C006 Ni01 Ni01 132.95(7) . 2_676
C006 Ni01 Cl02 94.73(7) . .
C006 Ni01 Cl1 86.48(8) . 2_676
C006 Ni01 Cl1 175.83(8) . .
C006 Ni01 Cl0A 160.90(16) . .
Cl1 Ni01 Ni01 46.61(4) 2_676 2_676
Cl1 Ni01 Ni01 48.16(5) . 2_676
Cl1 Ni01 Cl1 94.77(7) . 2_676
Cl0A Ni01 Ni01 35.3(2) 2_676 2_676
Cl0A Ni01 Ni01 29.60(19) . 2_676
Cl0A Ni01 Cl02 102.97(17) . .
Cl0A Ni01 Cl02 166.1(2) 2_676 .
Cl0A Ni01 C006 98.3(2) 2_676 .
Cl0A Ni01 Cl0A 64.9(3) 2_676 .
C006 N004 C008 129.7(2) . .
C006 N004 C014 112.10(19) . .
C008 N004 C014 118.11(19) . .
C006 N005 C009 127.2(2) . .
C006 N005 C023 111.67(19) . .
C009 N005 C023 117.81(19) . .
N004 C006 Ni01 126.93(17) . .
N004 C006 N005 108.3(2) . .
N005 C006 Ni01 124.32(17) . .
C009 C007 C021 123.4(2) . .
C015 C007 C009 117.9(2) . .
C015 C007 C021 118.6(2) . .
C017 C008 N004 119.9(2) . .
C017 C008 C020 122.6(2) . .
C020 C008 N004 117.2(2) . .
C007 C009 N005 117.8(2) . .
C007 C009 C011 121.8(2) . .
C011 C009 N005 119.9(2) . .
C017 C010 C019 110.9(2) . .
C017 C010 C028 110.8(2) . .
C019 C010 C028 110.9(2) . .
C009 C011 C018 123.0(2) . .
C013 C011 C009 117.8(2) . .
C013 C011 C018 119.2(2) . .
C022 C012 C017 121.6(2) . .
C024 C013 C011 121.3(2) . .
N004 C014 C023 101.79(18) . .
C024 C015 C007 121.2(2) . .
C020 C016 C031 111.9(2) . .
C020 C016 C032 111.2(3) . .
C031 C016 C032 109.8(3) . .
C008 C017 C010 122.8(2) . .
C008 C017 C012 117.3(2) . .
C012 C017 C010 119.9(2) . .
C011 C018 C025 111.8(2) . .
C011 C018 C030 111.5(2) . .
C030 C018 C025 110.2(2) . .
C008 C020 C016 122.7(2) . .
C027 C020 C008 117.6(2) . .
C027 C020 C016 119.7(2) . .
C007 C021 C026 110.3(2) . .
C007 C021 C029 112.5(2) . .
C029 C021 C026 110.1(2) . .
C012 C022 C027 119.8(2) . .
N005 C023 C014 101.96(18) . .
C013 C024 C015 119.9(2) . .
C020 C027 C022 121.1(2) . .
Ni01 Cl1 Ni01 85.23(7) . 2_676
Ni01 Cl0A Ni01 115.1(3) 2_676 .
Ni01 Cl0A Cl0A 64.6(4) 2_676 2_676
Ni01 Cl0A Cl0A 50.5(3) . 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni01 Ni01 2.9892(9) 2_676
Ni01 Cl02 2.1435(9) .
Ni01 C006 1.866(2) .
Ni01 Cl1 2.235(2) 2_676
Ni01 Cl1 2.1798(17) .
Ni01 Cl0A 1.907(7) .
Ni01 Cl0A 1.631(7) 2_676
N004 C006 1.339(3) .
N004 C008 1.439(3) .
N004 C014 1.472(3) .
N005 C006 1.350(3) .
N005 C009 1.442(3) .
N005 C023 1.475(3) .
C007 C009 1.401(3) .
C007 C015 1.394(3) .
C007 C021 1.521(4) .
C008 C017 1.399(3) .
C008 C020 1.407(3) .
C009 C011 1.410(3) .
C010 C017 1.514(3) .
C010 C019 1.529(4) .
C010 C028 1.531(4) .
C011 C013 1.392(3) .
C011 C018 1.519(3) .
C012 C017 1.400(3) .
C012 C022 1.380(4) .
C013 C024 1.384(4) .
C014 C023 1.517(3) .
C015 C024 1.386(4) .
C016 C020 1.517(4) .
C016 C031 1.532(4) .
C016 C032 1.534(5) .
C018 C025 1.526(4) .
C018 C030 1.526(4) .
C020 C027 1.392(4) .
C021 C026 1.537(4) .
C021 C029 1.534(4) .
C022 C027 1.394(4) .
Cl1 Ni01 2.235(2) 2_676
Cl0A Ni01 1.631(7) 2_676
Cl0A Cl0A 1.913(13) 2_676
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
0.0769 2.1867 -7.6204 0.1938 0.8144 0.5470
0.0996 -7.8662 3.4593 -0.8624 0.1136 -0.4933
5.7441 -4.0183 0.2224 0.0730 0.2987 -0.9516
-5.9491 3.3154 2.6491 -0.1484 -0.6154 0.7741
0.7278 -2.6470 7.3025 -0.1747 -0.7355 -0.6547
-5.1159 -2.8779 0.4626 -0.7986 0.1032 0.5929
4.0960 5.0481 -1.5717 0.9435 -0.1227 -0.3078
-5.3543 2.9793 -2.1388 -0.1719 0.0205 0.9849
