#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:49:24 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704103.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_7704103
loop_
_publ_author_name
'Khatua, Manas'
'Goswami, Bappaditya'
'Samanta, Subhas'
_publ_section_title
;
 Dehydrogenation of amines in aryl-amine functionalized pincer-like
 nitrogen-donor redox non-innocent ligands via ligand reduction on a
 Ni(ii) template.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6816
_journal_page_last               6831
_journal_paper_doi               10.1039/d0dt00466a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C36 H28 Cl2.644 I1.356 N8 Ni2, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H32 Cl6.64 I1.36 N8 Ni2'
_chemical_formula_weight         1126.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-02-11
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.01.20 svn.r60d3a05a for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-04-05 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.576(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4316(3)
_cell_length_b                   15.7887(4)
_cell_length_c                   13.0106(3)
_cell_measurement_reflns_used    9475
_cell_measurement_temperature    100.03(11)
_cell_measurement_theta_max      66.1900
_cell_measurement_theta_min      4.2540
_cell_volume                     2106.46(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.03(11)
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00 102.00   1.00    4.00    --   26.33  57.00 -90.00  114
  2  ω     57.00 121.00   1.00    4.00    --   26.33 178.00-120.00   64
  3  ω     57.00 121.00   1.00    4.00    --   26.33 178.00-150.00   64
  4  ω     57.00 121.00   1.00    4.00    --   26.33 178.00  30.00   64
  5  ω    100.00 153.00   1.00   15.00    --   67.17 111.00  60.00   53
  6  ω     30.00 144.00   1.00   15.00    --   67.17  61.00 -90.00  114
  7  ω    100.00 153.00   1.00   15.00    --   67.17 111.00-180.00   53
  8  ω    100.00 153.00   1.00   15.00    --   67.17 111.00-120.00   53
  9  ω    100.00 153.00   1.00   15.00    --   67.17 111.00   0.00   53
 10  ω    100.00 153.00   1.00   15.00    --   67.17 111.00-150.00   53
 11  ω     57.00 150.00   1.00   15.00    --   67.17 178.00  60.00   93
 12  ω     20.00 147.00   1.00   15.00    --   67.17  45.00-150.00  127
 13  ω     86.00 178.00   1.00   20.00    --  108.00 138.00 -60.00   92
 14  ω     21.00 113.00   1.00   20.00    --  108.00-104.00   0.00   92
 15  ω     20.00 178.00   1.00   20.00    --  108.00  11.00 -90.00  158
 16  ω    101.00 178.00   1.00   20.00    --  108.00 104.00  30.00   77
 17  ω     21.00 113.00   1.00   20.00    --  108.00-104.00 -60.00   92
 18  ω    101.00 178.00   1.00   20.00    --  108.00 104.00  60.00   77
 19  ω     86.00 178.00   1.00   20.00    --  108.00 138.00-180.00   92
 20  ω     21.00 113.00   1.00   20.00    --  108.00-104.00-180.00   92
 21  ω     29.00 145.00   1.00   20.00    --  108.00 -65.00  60.00  116
 22  ω    101.00 178.00   1.00   20.00    --  108.00 104.00-120.00   77
 23  ω     21.00 113.00   1.00   20.00    --  108.00-104.00 -90.00   92
 24  ω     86.00 178.00   1.00   20.00    --  108.00 138.00  60.00   92
 25  ω     69.00 178.00   1.00   20.00    --  108.00  54.00-120.00  109
 26  ω     65.00 178.00   1.00   20.00    --  108.00  77.00 -60.00  113
 27  ω     66.00 178.00   1.00   20.00    --  108.00  74.00 -45.29  112
 28  ω     36.00 178.00   1.00   20.00    --  108.00  32.00-150.00  142
 29  ω    -12.00 102.00   1.00    4.00    --   26.33  57.00 120.00  114
 30  ω    -55.00  82.00   1.00    4.00    --   26.33 -38.00 -90.00  137
 31  ω    -50.00  64.00   1.00    4.00    --   26.33 -57.00 150.00  114
 32  ω    -17.00 111.00   1.00    4.00    --   26.33  77.00   0.00  128
 33  ω    -10.00 123.00   1.00   15.00    --   67.17  30.00 120.00  133
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17206
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.211
_diffrn_reflns_theta_max         66.211
_diffrn_reflns_theta_min         4.312
_exptl_absorpt_coefficient_mu    13.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0386P)²+1.5193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3491
_reflns_number_total             3692
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00466a2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7704099--7704110.cif.'
_cod_database_code               7704103
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.554
_shelx_estimated_absorpt_t_min   0.280
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I1A) = Uanis(Cl1)
3. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(I1A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C9A(H9A), C10A(H10A), C8A(H8A), C16A(H16A), C15A(H15A),
 C14A(H14A), C18A(H18A), C17A(H17A), C5A(H5A), C3A(H3A), C4A(H4A), C1A(H1A),
 C2A(H2A)
;
_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
;
loop_
_space_group_symop_operation_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_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
I1A I 0.80876(11) 0.66900(3) 0.59149(8) 0.02498(14) Uani 0.6782(19) 1 d . . P A
1
Ni1A Ni 0.64560(4) 0.55434(3) 0.48788(3) 0.02516(14) Uani 1 1 d . . . . .
Cl1A Cl 0.50865(6) 0.54473(4) 0.61328(5) 0.02641(16) Uani 1 1 d . . . . .
Cl3 Cl 0.95178(10) 0.89003(5) 0.42840(6) 0.0497(2) Uani 1 1 d . . . . .
Cl2 Cl 0.67664(10) 0.92578(7) 0.42235(7) 0.0601(3) Uani 1 1 d . . . . .
N4A N 0.7923(2) 0.45309(14) 0.53137(17) 0.0231(5) Uani 1 1 d . . . . .
N3A N 0.7413(2) 0.55257(14) 0.37018(16) 0.0231(5) Uani 1 1 d . . . . .
N2A N 0.6113(3) 0.66712(15) 0.29937(19) 0.0317(5) Uani 1 1 d . . . . .
N1A N 0.5648(2) 0.66233(14) 0.38272(18) 0.0277(5) Uani 1 1 d . . . . .
C12A C 0.8641(2) 0.44251(16) 0.46227(19) 0.0207(5) Uani 1 1 d . . . . .
H12A H 0.932367 0.401876 0.471205 0.025 Uiso 1 1 calc R U . . .
C11A C 0.8359(2) 0.49574(16) 0.3694(2) 0.0228(5) Uani 1 1 d . . . . .
C13A C 0.8217(2) 0.40256(17) 0.6236(2) 0.0237(5) Uani 1 1 d . . . . .
C9A C 0.8641(3) 0.54381(19) 0.2015(2) 0.0305(6) Uani 1 1 d . . . . .
H9A H 0.905963 0.540395 0.142631 0.037 Uiso 1 1 calc R U . . .
C7A C 0.7072(3) 0.60483(17) 0.2901(2) 0.0255(5) Uani 1 1 d . . . . .
C10A C 0.9012(3) 0.48974(18) 0.2857(2) 0.0274(6) Uani 1 1 d . . . . .
H10A H 0.969351 0.449744 0.286189 0.033 Uiso 1 1 calc R U . . .
C8A C 0.7666(3) 0.60253(19) 0.2031(2) 0.0311(6) Uani 1 1 d . . . . .
H8A H 0.740858 0.640314 0.146209 0.037 Uiso 1 1 calc R U . . .
C16A C 0.8867(3) 0.3140(2) 0.8100(2) 0.0334(6) Uani 1 1 d . . . . .
H16A H 0.910668 0.284376 0.874221 0.040 Uiso 1 1 calc R U . . .
C15A C 0.8233(3) 0.39095(18) 0.8074(2) 0.0287(6) Uani 1 1 d . . . . .
H15A H 0.802764 0.413675 0.869993 0.034 Uiso 1 1 calc R U . . .
C14A C 0.7893(3) 0.43532(18) 0.7149(2) 0.0259(5) Uani 1 1 d . . . . .
H14A H 0.744243 0.487706 0.713582 0.031 Uiso 1 1 calc R U . . .
C18A C 0.8836(3) 0.32439(19) 0.6253(2) 0.0337(6) Uani 1 1 d . . . . .
H18A H 0.904118 0.301323 0.562845 0.040 Uiso 1 1 calc R U . . .
C17A C 0.9152(3) 0.2804(2) 0.7185(2) 0.0369(7) Uani 1 1 d . . . . .
H17A H 0.956671 0.226802 0.719733 0.044 Uiso 1 1 calc R U . . .
C5A C 0.4250(3) 0.7835(2) 0.3165(2) 0.0364(7) Uani 1 1 d . . . . .
H5A H 0.439016 0.773778 0.247386 0.044 Uiso 1 1 calc R U . . .
C6A C 0.4787(3) 0.72958(18) 0.3970(2) 0.0299(6) Uani 1 1 d . . . . .
C3A C 0.3308(3) 0.8662(2) 0.4380(3) 0.0403(7) Uani 1 1 d . . . . .
H3A H 0.279257 0.913033 0.451781 0.048 Uiso 1 1 calc R U . . .
C4A C 0.3512(3) 0.8513(2) 0.3376(3) 0.0427(8) Uani 1 1 d . . . . .
H4A H 0.313805 0.888185 0.282517 0.051 Uiso 1 1 calc R U . . .
C1A C 0.4581(4) 0.7438(2) 0.4976(3) 0.0480(9) Uani 1 1 d . . . . .
H1A H 0.493665 0.706262 0.552613 0.058 Uiso 1 1 calc R U . . .
C2A C 0.3852(4) 0.8132(3) 0.5175(3) 0.0531(10) Uani 1 1 d . . . . .
H2A H 0.372882 0.824208 0.586798 0.064 Uiso 1 1 calc R U . . .
C19 C 0.7891(5) 0.8532(3) 0.3892(3) 0.0628(12) Uani 1 1 d . . . . .
H19A H 0.771053 0.844045 0.312627 0.075 Uiso 1 1 calc R U . . .
H19B H 0.779053 0.798257 0.423488 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8093(10) 0.6537(4) 0.5937(7) 0.02498(14) Uani 0.3218(19) 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'
I I -0.3257 6.8362 '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
-6 -4 0 0.0328
6 5 1 0.0132
-5 4 5 0.0631
5 -5 -6 0.0617
-5 -3 -3 0.0366
4 4 4 0.0140
7 0 0 0.0295
1 8 -6 0.0180
-1 -7 6 0.0396
2 -9 -3 0.0498
5 -4 4 0.0199
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
Cl1A Ni1A I1A 177.00(3) 3_666 . ?
Cl1A Ni1A I1A 96.02(3) . . ?
Cl1A Ni1A Cl1A 84.79(3) . 3_666 ?
Cl1A Ni1A Cl1 178.51(19) 3_666 . ?
Cl1A Ni1A Cl1 95.6(2) . . ?
N4A Ni1A I1A 90.79(6) . . ?
N4A Ni1A Cl1A 91.79(6) . 3_666 ?
N4A Ni1A Cl1A 104.73(6) . . ?
N4A Ni1A N1A 150.08(8) . . ?
N4A Ni1A Cl1 86.7(2) . . ?
N3A Ni1A I1A 92.00(7) . . ?
N3A Ni1A Cl1A 171.88(7) . . ?
N3A Ni1A Cl1A 87.14(7) . 3_666 ?
N3A Ni1A N4A 76.34(9) . . ?
N3A Ni1A N1A 74.10(9) . . ?
N3A Ni1A Cl1 92.5(2) . . ?
N1A Ni1A I1A 85.78(7) . . ?
N1A Ni1A Cl1A 91.22(7) . 3_666 ?
N1A Ni1A Cl1A 105.18(6) . . ?
N1A Ni1A Cl1 90.08(18) . . ?
Ni1A Cl1A Ni1A 95.22(3) . 3_666 ?
C12A N4A Ni1A 112.34(17) . . ?
C12A N4A C13A 117.0(2) . . ?
C13A N4A Ni1A 130.61(17) . . ?
C11A N3A Ni1A 119.65(17) . . ?
C7A N3A Ni1A 119.92(18) . . ?
C7A N3A C11A 120.3(2) . . ?
N1A N2A C7A 114.6(2) . . ?
N2A N1A Ni1A 113.88(18) . . ?
N2A N1A C6A 114.6(2) . . ?
C6A N1A Ni1A 131.31(18) . . ?
N4A C12A H12A 121.6 . . ?
N4A C12A C11A 116.9(2) . . ?
C11A C12A H12A 121.6 . . ?
N3A C11A C12A 114.7(2) . . ?
N3A C11A C10A 121.4(2) . . ?
C10A C11A C12A 123.9(2) . . ?
C14A C13A N4A 117.5(2) . . ?
C18A C13A N4A 122.5(2) . . ?
C18A C13A C14A 120.0(3) . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.1(2) . . ?
N3A C7A N2A 117.1(2) . . ?
N3A C7A C8A 121.9(3) . . ?
C8A C7A N2A 120.9(3) . . ?
C11A C10A H10A 120.9 . . ?
C9A C10A C11A 118.1(3) . . ?
C9A C10A H10A 120.9 . . ?
C9A C8A C7A 118.1(3) . . ?
C9A C8A H8A 120.9 . . ?
C7A C8A H8A 120.9 . . ?
C15A C16A H16A 120.2 . . ?
C15A C16A C17A 119.5(3) . . ?
C17A C16A H16A 120.2 . . ?
C16A C15A H15A 119.6 . . ?
C16A C15A C14A 120.9(3) . . ?
C14A C15A H15A 119.6 . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A C13A 119.4(3) . . ?
C15A C14A H14A 120.3 . . ?
C13A C18A H18A 120.2 . . ?
C17A C18A C13A 119.6(3) . . ?
C17A C18A H18A 120.2 . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A C16A 120.5(3) . . ?
C18A C17A H17A 119.7 . . ?
C6A C5A H5A 120.3 . . ?
C4A C5A H5A 120.3 . . ?
C4A C5A C6A 119.4(3) . . ?
C5A C6A N1A 122.5(3) . . ?
C1A C6A N1A 117.1(3) . . ?
C1A C6A C5A 120.3(3) . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A H3A 120.2 . . ?
C2A C3A C4A 119.7(3) . . ?
C5A C4A C3A 120.7(3) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C6A C1A H1A 120.3 . . ?
C6A C1A C2A 119.4(3) . . ?
C2A C1A H1A 120.3 . . ?
C3A C2A C1A 120.5(3) . . ?
C3A C2A H2A 119.7 . . ?
C1A C2A H2A 119.7 . . ?
Cl3 C19 H19A 109.4 . . ?
Cl3 C19 H19B 109.4 . . ?
Cl2 C19 Cl3 111.29(19) . . ?
Cl2 C19 H19A 109.4 . . ?
Cl2 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
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
I1A Ni1A 2.6737(10) . ?
Ni1A Cl1A 2.3624(7) . ?
Ni1A Cl1A 2.4476(8) 3_666 ?
Ni1A N4A 2.214(2) . ?
Ni1A N3A 1.976(2) . ?
Ni1A N1A 2.251(2) . ?
Ni1A Cl1 2.532(9) . ?
Cl3 C19 1.778(5) . ?
Cl2 C19 1.749(5) . ?
N4A C12A 1.282(3) . ?
N4A C13A 1.426(3) . ?
N3A C11A 1.335(3) . ?
N3A C7A 1.326(3) . ?
N2A N1A 1.269(3) . ?
N2A C7A 1.423(4) . ?
N1A C6A 1.424(4) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.457(4) . ?
C11A C10A 1.390(4) . ?
C13A C14A 1.393(4) . ?
C13A C18A 1.391(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.387(4) . ?
C9A C8A 1.379(4) . ?
C7A C8A 1.388(4) . ?
C10A H10A 0.9500 . ?
C8A H8A 0.9500 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.380(4) . ?
C16A C17A 1.385(4) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.381(4) . ?
C14A H14A 0.9500 . ?
C18A H18A 0.9500 . ?
C18A C17A 1.383(4) . ?
C17A H17A 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.386(4) . ?
C5A C4A 1.374(4) . ?
C6A C1A 1.383(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.382(5) . ?
C3A C2A 1.370(5) . ?
C4A H4A 0.9500 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.386(5) . ?
C2A H2A 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
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
Ni1A N4A C12A C11A -1.2(3) . . . . ?
Ni1A N4A C13A C14A -24.1(3) . . . . ?
Ni1A N4A C13A C18A 157.7(2) . . . . ?
Ni1A N3A C11A C12A -3.6(3) . . . . ?
Ni1A N3A C11A C10A 176.86(19) . . . . ?
Ni1A N3A C7A N2A 7.2(3) . . . . ?
Ni1A N3A C7A C8A -176.2(2) . . . . ?
Ni1A N1A C6A C5A -170.4(2) . . . . ?
Ni1A N1A C6A C1A 14.6(4) . . . . ?
N4A C12A C11A N3A 3.1(3) . . . . ?
N4A C12A C11A C10A -177.4(2) . . . . ?
N4A C13A C14A C15A -176.0(2) . . . . ?
N4A C13A C18A C17A 176.8(3) . . . . ?
N3A C11A C10A C9A -1.0(4) . . . . ?
N3A C7A C8A C9A -0.2(4) . . . . ?
N2A N1A C6A C5A 15.2(4) . . . . ?
N2A N1A C6A C1A -159.8(3) . . . . ?
N2A C7A C8A C9A 176.3(3) . . . . ?
N1A N2A C7A N3A -3.3(4) . . . . ?
N1A N2A C7A C8A -179.9(3) . . . . ?
N1A C6A C1A C2A 174.0(3) . . . . ?
C12A N4A C13A C14A 152.5(2) . . . . ?
C12A N4A C13A C18A -25.7(4) . . . . ?
C12A C11A C10A C9A 179.5(2) . . . . ?
C11A N3A C7A N2A -176.2(2) . . . . ?
C11A N3A C7A C8A 0.4(4) . . . . ?
C13A N4A C12A C11A -178.5(2) . . . . ?
C13A C18A C17A C16A -0.6(5) . . . . ?
C7A N3A C11A C12A 179.8(2) . . . . ?
C7A N3A C11A C10A 0.2(4) . . . . ?
C7A N2A N1A Ni1A -1.4(3) . . . . ?
C7A N2A N1A C6A 174.0(2) . . . . ?
C10A C9A C8A C7A -0.6(4) . . . . ?
C8A C9A C10A C11A 1.2(4) . . . . ?
C16A C15A C14A C13A -1.2(4) . . . . ?
C15A C16A C17A C18A 1.7(5) . . . . ?
C14A C13A C18A C17A -1.4(4) . . . . ?
C18A C13A C14A C15A 2.3(4) . . . . ?
C17A C16A C15A C14A -0.8(4) . . . . ?
C5A C6A C1A C2A -1.1(6) . . . . ?
C6A C5A C4A C3A 0.3(5) . . . . ?
C6A C1A C2A C3A 1.8(7) . . . . ?
C4A C5A C6A N1A -174.8(3) . . . . ?
C4A C5A C6A C1A 0.1(5) . . . . ?
C4A C3A C2A C1A -1.4(6) . . . . ?
C2A C3A C4A C5A 0.3(6) . . . . ?
