#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:18:53 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242560.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_7242560
loop_
_publ_author_name
'Adak, Sarmistha'
'Sun, Yu-Chen'
'Jana, Narayan Ch.'
'Brandão, Paula'
'Wang, Xin-Yi'
'Panja, Anangamohan'
_publ_section_title
;
 Tuneable structures and magnetic properties of pseudohalo-bridged
 dinuclear Ni(ii) complexes derived from {N4} and {N3O} donor ligands
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3371
_journal_page_last               3382
_journal_paper_doi               10.1039/D1CE00202C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C30 H52 Cl2 N14 Ni2 O8'
_chemical_formula_weight         925.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   26.3729(18)
_cell_length_b                   43.882(4)
_cell_length_c                   20.6839(16)
_cell_measurement_reflns_used    520
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.90
_cell_volume                     23937(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38367
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.832
_diffrn_reflns_theta_min         1.334
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       Block
_exptl_crystal_F_000             11616
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.990
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         11119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0974
_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)+(0.1209P)²+705.0562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2417
_refine_ls_wR_factor_ref         0.2737
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                7773
_reflns_number_total             11119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00202c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7242557--7242562.cif.'
_cod_database_code               7242560
_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_min   0.771
_shelx_estimated_absorpt_t_max   0.894
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
O302 O 1.517799 0.999200 1.763401 0.096(11) Uani 0.67 1 d . . P . .
O301 O 1.472460 1.027401 1.694599 0.18(2) Uani 0.67 1 d . . P . .
O303 O 1.540501 1.008308 1.663326 0.18(2) Uani 0.66 1 d . . P . .
O201 O 1.544394 0.846800 1.756575 0.191(7) Uani 1 1 d . . . . .
Cl4 Cl 1.250000 0.750000 1.5705(7) 0.114(4) Uani 1 2 d S T P . .
O402 O 1.289101 0.743999 1.527000 0.114(4) Uani 0.45 1 d . . P . .
O403 O 1.2641(15) 0.7140(13) 1.5450(16) 0.114(4) Uani 0.45 1 d . . P . .
O404 O 1.2951(16) 0.7590(13) 1.5618(15) 0.114(4) Uani 0.45 1 d . . P . .
O401 O 1.2684(9) 0.7605(9) 1.6278(11) 0.114(4) Uani 0.65 1 d . . P . .
Cl1 Cl 1.26265(19) 0.90442(11) 1.3766(7) 0.0579(12) Uani 1 1 d . . . . .
O101 O 1.2171(6) 0.9200(4) 1.3683(16) 0.136(10) Uani 1 1 d . . . . .
O102 O 1.2490(7) 0.8754(4) 1.4052(13) 0.101(6) Uani 1 1 d . . . . .
O103 O 1.2898(7) 0.9219(5) 1.4211(10) 0.095(6) Uani 1 1 d . . . . .
O104 O 1.2930(8) 0.9024(5) 1.3185(11) 0.117(7) Uani 1 1 d . . . . .
NiA Ni 1.24199(7) 0.97740(5) 1.7273(6) 0.0367(5) Uani 1 1 d . . . . .
NiB Ni 1.24487(8) 0.85804(5) 1.7475(7) 0.0511(7) Uani 1 1 d . . . . .
N1A N 1.2143(5) 0.9749(3) 1.6334(10) 0.044(4) Uani 1 1 d . . . . .
N2A N 1.1828(6) 1.0080(3) 1.7322(12) 0.057(5) Uani 1 1 d . . . . .
N3A N 1.2603(5) 0.9789(3) 1.8259(9) 0.037(3) Uani 1 1 d . . . . .
H3A1 H 1.247748 0.958916 1.842558 0.044 Uiso 1 1 calc R U . . .
N4A N 1.3012(5) 1.0096(3) 1.7032(13) 0.061(5) Uani 1 1 d . . . . .
N1B N 1.2683(9) 0.8565(5) 1.6543(13) 0.092(4) Uani 1 1 d . . . . .
N2B N 1.3058(6) 0.8274(3) 1.7577(10) 0.049(4) Uani 1 1 d . . . . .
N3B N 1.2300(11) 0.8638(5) 1.8464(15) 0.121(11) Uani 1 1 d . . . . .
H3B1 H 1.243629 0.884694 1.854775 0.146 Uiso 1 1 calc R U . . .
N4B N 1.1861(8) 0.8235(5) 1.7372(14) 0.083(4) Uani 1 1 d . . . . .
N5 N 1.2928(5) 0.9427(3) 1.7070(10) 0.039(3) Uani 1 1 d . . . . .
N6 N 1.2956(4) 0.9195(3) 1.7352(9) 0.028(3) Uani 1 1 d . . . . .
N7 N 1.2982(6) 0.8957(4) 1.7597(11) 0.058(5) Uani 1 1 d . . . . .
N8 N 1.1869(5) 0.9418(3) 1.7569(10) 0.044(3) Uani 1 1 d . . . . .
N9 N 1.1888(4) 0.9163(4) 1.7394(10) 0.041(3) Uani 1 1 d . . . . .
N10 N 1.1881(6) 0.8916(4) 1.7244(11) 0.055(4) Uani 1 1 d . . . . .
C1A C 1.2299(6) 0.9577(4) 1.5872(11) 0.046(4) Uani 1 1 d . . . . .
H1A H 1.256747 0.943796 1.595447 0.055 Uiso 1 1 calc R U . . .
C2A C 1.2084(8) 0.9587(5) 1.5241(11) 0.057(5) Uani 1 1 d . . . . .
H2A H 1.221798 0.946114 1.490873 0.068 Uiso 1 1 calc R U . . .
C3A C 1.1691(7) 0.9774(5) 1.5114(12) 0.059(5) Uani 1 1 d . . . . .
H3A H 1.153287 0.977555 1.470139 0.071 Uiso 1 1 calc R U . . .
C4A C 1.1525(7) 0.9967(5) 1.5614(12) 0.061(6) Uani 1 1 d . . . . .
H4A H 1.125612 1.010694 1.553688 0.073 Uiso 1 1 calc R U . . .
C5A C 1.1748(7) 0.9955(4) 1.6214(11) 0.046(4) Uani 1 1 d . . . . .
C6A C 1.1597(7) 1.0132(5) 1.6776(14) 0.062(6) Uani 1 1 d . . . . .
C7A C 1.1200(7) 1.0376(5) 1.6681(15) 0.082(8) Uani 1 1 d . . . . .
H7A1 H 1.121415 1.052016 1.704226 0.123 Uiso 1 1 calc R U . . .
H7A2 H 1.086387 1.028139 1.666473 0.123 Uiso 1 1 calc R U . . .
H7A3 H 1.126532 1.048403 1.627513 0.123 Uiso 1 1 calc R U . . .
C8A C 1.1639(8) 1.0233(5) 1.7913(13) 0.074(7) Uani 1 1 d . . . . .
H8A1 H 1.126715 1.025948 1.788411 0.088 Uiso 1 1 calc R U . . .
H8A2 H 1.179667 1.043650 1.795342 0.088 Uiso 1 1 calc R U . . .
C9A C 1.1772(9) 1.0037(6) 1.8508(13) 0.078(7) Uani 1 1 d . . . . .
H9A1 H 1.159940 1.012520 1.889040 0.093 Uiso 1 1 calc R U . . .
H9A2 H 1.163450 0.982976 1.844188 0.093 Uiso 1 1 calc R U . . .
C10A C 1.2335(8) 1.0012(4) 1.8656(12) 0.058(5) Uani 1 1 d . . . . .
H10A H 1.249452 1.021380 1.859411 0.070 Uiso 1 1 calc R U . . .
H10B H 1.237726 0.995500 1.911675 0.070 Uiso 1 1 calc R U . . .
C11A C 1.3138(7) 0.9784(4) 1.8415(12) 0.053(5) Uani 1 1 d . . . . .
H11A H 1.328995 0.959344 1.824636 0.064 Uiso 1 1 calc R U . . .
H11B H 1.317957 0.978492 1.889036 0.064 Uiso 1 1 calc R U . . .
C12A C 1.3415(7) 1.0058(4) 1.8125(14) 0.065(7) Uani 1 1 d . . . . .
H12A H 1.322057 1.024415 1.823106 0.078 Uiso 1 1 calc R U . . .
H12B H 1.375012 1.007551 1.833831 0.078 Uiso 1 1 calc R U . . .
C13A C 1.3494(6) 1.0049(4) 1.7427(11) 0.048(4) Uani 1 1 d . . . . .
H13A H 1.364408 0.984947 1.730999 0.057 Uiso 1 1 calc R U . . .
H13B H 1.374223 1.020889 1.730762 0.057 Uiso 1 1 calc R U . . .
C14A C 1.2845(8) 1.0421(4) 1.7116(12) 0.057(5) Uani 1 1 d . . . . .
H14A H 1.254169 1.045829 1.685430 0.086 Uiso 1 1 calc R U . . .
H14B H 1.311732 1.055821 1.697678 0.086 Uiso 1 1 calc R U . . .
H14C H 1.276717 1.045902 1.757261 0.086 Uiso 1 1 calc R U . . .
C15A C 1.3161(8) 1.0062(6) 1.6321(15) 0.081(8) Uani 1 1 d . . . . .
H15A H 1.344519 1.019763 1.622388 0.122 Uiso 1 1 calc R U . . .
H15B H 1.287073 1.011474 1.604721 0.122 Uiso 1 1 calc R U . . .
H15C H 1.326099 0.985020 1.623707 0.122 Uiso 1 1 calc R U . . .
C1B C 1.2523(8) 0.8743(5) 1.6098(12) 0.059(5) Uani 1 1 d . . . . .
H1B H 1.229351 0.890058 1.621432 0.071 Uiso 1 1 calc R U . . .
C2B C 1.2664(10) 0.8719(7) 1.5460(15) 0.092(4) Uani 1 1 d . . . . .
H2B H 1.250811 0.882393 1.511201 0.110 Uiso 1 1 calc R U . . .
C3B C 1.3081(10) 0.8512(6) 1.5396(15) 0.092(4) Uani 1 1 d . . . . .
H3B H 1.322564 0.848328 1.497967 0.110 Uiso 1 1 calc R U . . .
C4B C 1.3281(11) 0.8352(6) 1.5912(15) 0.092(4) Uani 1 1 d . . . . .
H4B H 1.357079 0.822486 1.586179 0.110 Uiso 1 1 calc R U . . .
C5B C 1.3061(11) 0.8381(7) 1.6460(14) 0.092(4) Uani 1 1 d . . . . .
C6B C 1.3308(13) 0.8238(6) 1.7056(12) 0.098(11) Uani 1 1 d . . . . .
C7B C 1.3638(14) 0.7980(7) 1.6941(18) 0.143(14) Uani 1 1 d . . . . .
H7B1 H 1.354267 0.781268 1.722952 0.214 Uiso 1 1 calc R U . . .
H7B2 H 1.398987 0.803978 1.702619 0.214 Uiso 1 1 calc R U . . .
H7B3 H 1.360465 0.791445 1.649077 0.214 Uiso 1 1 calc R U . . .
C8B C 1.3260(10) 0.8201(6) 1.8182(11) 0.072(3) Uani 1 1 d . . . . .
H8B1 H 1.362884 0.817094 1.812022 0.086 Uiso 1 1 calc R U . . .
H8B2 H 1.311775 0.800023 1.830396 0.086 Uiso 1 1 calc R U . . .
C9B C 1.3201(10) 0.8394(5) 1.8723(12) 0.072(3) Uani 1 1 d . . . . .
H9B1 H 1.335290 0.859477 1.862324 0.086 Uiso 1 1 calc R U . . .
H9B2 H 1.338887 0.830604 1.909302 0.086 Uiso 1 1 calc R U . . .
C10B C 1.2615(9) 0.8442(6) 1.8928(12) 0.072(3) Uani 1 1 d . . . . .
H10C H 1.245214 0.823909 1.896407 0.086 Uiso 1 1 calc R U . . .
H10D H 1.260534 0.853701 1.936195 0.086 Uiso 1 1 calc R U . . .
C11B C 1.1796(16) 0.8653(8) 1.875(2) 0.139(13) Uani 1 1 d . . . . .
H11C H 1.160167 0.882670 1.857332 0.166 Uiso 1 1 calc R U . . .
H11D H 1.181992 0.867767 1.922795 0.166 Uiso 1 1 calc R U . . .
C12B C 1.1551(14) 0.8360(6) 1.8585(18) 0.110(10) Uani 1 1 d . . . . .
H12C H 1.121405 0.835731 1.879549 0.132 Uiso 1 1 calc R U . . .
H12D H 1.175391 0.819560 1.878707 0.132 Uiso 1 1 calc R U . . .
C13B C 1.1469(15) 0.8269(8) 1.7833(19) 0.137(13) Uani 1 1 d . . . . .
H13C H 1.128133 0.807393 1.783490 0.165 Uiso 1 1 calc R U . . .
H13D H 1.123397 0.842359 1.765371 0.165 Uiso 1 1 calc R U . . .
C14B C 1.1723(9) 0.8192(5) 1.6693(15) 0.083(4) Uani 1 1 d . . . . .
H14D H 1.178032 0.838189 1.645510 0.124 Uiso 1 1 calc R U . . .
H14E H 1.136458 0.813511 1.666371 0.124 Uiso 1 1 calc R U . . .
H14F H 1.193224 0.802965 1.650653 0.124 Uiso 1 1 calc R U . . .
C15B C 1.2047(9) 0.7930(5) 1.7613(16) 0.083(4) Uani 1 1 d . . . . .
H15D H 1.212906 0.794482 1.807434 0.124 Uiso 1 1 calc R U . . .
H15E H 1.235039 0.787014 1.737157 0.124 Uiso 1 1 calc R U . . .
H15F H 1.178090 0.777667 1.755061 0.124 Uiso 1 1 calc R U . . .
Cl2 Cl 1.5066(2) 0.82483(15) 1.7491(7) 0.0815(18) Uani 1 1 d . . . . .
O202 O 1.5057(12) 0.8255(7) 1.6720(19) 0.191(7) Uani 1 1 d . . . . .
O203 O 1.5071(12) 0.7956(8) 1.767(2) 0.191(7) Uani 1 1 d . . . . .
O204 O 1.4679(13) 0.8384(7) 1.7889(19) 0.191(7) Uani 1 1 d . . . . .
NiC Ni 1.24399(7) 1.19005(4) 1.6962(6) 0.0275(4) Uani 1 1 d . . . . .
N1C N 1.2191(5) 1.1911(3) 1.7904(9) 0.033(3) Uani 1 1 d . . . . .
N2C N 1.1812(4) 1.1616(3) 1.6937(9) 0.029(3) Uani 1 1 d . . . . .
N3C N 1.2570(6) 1.1915(3) 1.5978(9) 0.042(3) Uani 1 1 d . . . . .
H3C1 H 1.245944 1.212499 1.585501 0.050 Uiso 1 1 calc R U . . .
N4C N 1.3017(5) 1.1558(3) 1.7117(11) 0.051(4) Uani 1 1 d . . . . .
N11 N 1.1914(5) 1.2279(3) 1.6757(9) 0.034(3) Uani 1 1 d . . . . .
N12 N 1.1956(4) 1.2522(3) 1.6982(9) 0.029(3) Uani 1 1 d . . . . .
N13 N 1.1985(5) 1.2770(3) 1.7210(9) 0.031(3) Uani 1 1 d . . . . .
C1C C 1.2334(10) 1.2093(6) 1.8403(12) 0.072(3) Uani 1 1 d . . . . .
H1C H 1.261121 1.222778 1.833159 0.086 Uiso 1 1 calc R U . . .
C2C C 1.2126(10) 1.2098(6) 1.8957(12) 0.072(3) Uani 1 1 d . . . . .
H2C H 1.226153 1.222720 1.928275 0.086 Uiso 1 1 calc R U . . .
C3C C 1.1731(10) 1.1931(5) 1.9092(12) 0.072(3) Uani 1 1 d . . . . .
H3C H 1.157942 1.193678 1.950806 0.086 Uiso 1 1 calc R U . . .
C4C C 1.1544(7) 1.1750(5) 1.8624(12) 0.058(5) Uani 1 1 d . . . . .
H4C H 1.125510 1.162614 1.869926 0.069 Uiso 1 1 calc R U . . .
C5C C 1.1785(6) 1.1750(4) 1.8028(10) 0.039(4) Uani 1 1 d . . . . .
C6C C 1.1595(6) 1.1556(4) 1.7468(11) 0.041(4) Uani 1 1 d . . . . .
C7C C 1.1152(7) 1.1352(5) 1.7526(13) 0.063(5) Uani 1 1 d . . . . .
H7C1 H 1.120189 1.117300 1.724978 0.095 Uiso 1 1 calc R U . . .
H7C2 H 1.084582 1.146076 1.739045 0.095 Uiso 1 1 calc R U . . .
H7C3 H 1.111575 1.128664 1.797672 0.095 Uiso 1 1 calc R U . . .
C8C C 1.1620(6) 1.1477(4) 1.6336(10) 0.039(4) Uani 1 1 d . . . . .
H8C1 H 1.179268 1.127957 1.626302 0.047 Uiso 1 1 calc R U . . .
H8C2 H 1.125219 1.143715 1.637964 0.047 Uiso 1 1 calc R U . . .
C9C C 1.1709(8) 1.1677(5) 1.5785(12) 0.060(6) Uani 1 1 d . . . . .
H9C1 H 1.158101 1.188264 1.589887 0.072 Uiso 1 1 calc R U . . .
H9C2 H 1.150102 1.160242 1.541943 0.072 Uiso 1 1 calc R U . . .
C10C C 1.2242(9) 1.1711(5) 1.5552(11) 0.063(6) Uani 1 1 d . . . . .
H10E H 1.223604 1.179592 1.510909 0.076 Uiso 1 1 calc R U . . .
H10F H 1.239917 1.150640 1.552926 0.076 Uiso 1 1 calc R U . . .
C11C C 1.3121(7) 1.1906(4) 1.5764(12) 0.052(5) Uani 1 1 d . . . . .
H11E H 1.313694 1.191282 1.528636 0.063 Uiso 1 1 calc R U . . .
H11F H 1.329917 1.208739 1.593393 0.063 Uiso 1 1 calc R U . . .
C12C C 1.3378(9) 1.1630(5) 1.5994(16) 0.081(9) Uani 1 1 d . . . . .
H12E H 1.370777 1.161286 1.576751 0.097 Uiso 1 1 calc R U . . .
H12F H 1.317164 1.145099 1.586988 0.097 Uiso 1 1 calc R U . . .
C13C C 1.3474(7) 1.1616(5) 1.6709(14) 0.060(6) Uani 1 1 d . . . . .
H13E H 1.372542 1.145401 1.679444 0.072 Uiso 1 1 calc R U . . .
H13F H 1.362648 1.181210 1.684648 0.072 Uiso 1 1 calc R U . . .
C14C C 1.3193(9) 1.1566(5) 1.7801(13) 0.068(6) Uani 1 1 d . . . . .
H14G H 1.324579 1.177826 1.793338 0.102 Uiso 1 1 calc R U . . .
H14H H 1.351329 1.145393 1.783935 0.102 Uiso 1 1 calc R U . . .
H14I H 1.293724 1.147189 1.807957 0.102 Uiso 1 1 calc R U . . .
C15C C 1.2811(7) 1.1241(4) 1.6998(15) 0.068(7) Uani 1 1 d . . . . .
H15G H 1.269146 1.122480 1.655104 0.102 Uiso 1 1 calc R U . . .
H15H H 1.252858 1.120136 1.729469 0.102 Uiso 1 1 calc R U . . .
H15I H 1.307975 1.109034 1.707271 0.102 Uiso 1 1 calc R U . . .
Cl3 Cl 1.500000 1.000000 1.6986(7) 0.081(3) Uani 1 2 d S T P . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O302 O302 Cl3 70.7(2) 2_875 . ?
Cl3 O301 O303 49.4(3) . 2_875 ?
Cl3 O303 O301 52.71(4) . 2_875 ?
O404 Cl4 O404 164(3) . 14_765 ?
O404 Cl4 O401 71.5(19) . . ?
O404 Cl4 O401 124.3(18) 14_765 . ?
O404 Cl4 O401 124.3(18) . 14_765 ?
O404 Cl4 O401 71.5(19) 14_765 14_765 ?
O401 Cl4 O401 59(3) . 14_765 ?
O404 Cl4 O402 43.3(19) . . ?
O404 Cl4 O402 123.1(18) 14_765 . ?
O401 Cl4 O402 111.2(10) . . ?
O401 Cl4 O402 139.7(14) 14_765 . ?
O404 Cl4 O402 123.0(18) . 14_765 ?
O404 Cl4 O402 43.4(19) 14_765 14_765 ?
O401 Cl4 O402 139.7(14) . 14_765 ?
O401 Cl4 O402 111.2(10) 14_765 14_765 ?
O402 Cl4 O402 99.6(10) . 14_765 ?
O404 Cl4 O403 92(3) . . ?
O404 Cl4 O403 83(3) 14_765 . ?
O401 Cl4 O403 120.2(19) . . ?
O401 Cl4 O403 92(2) 14_765 . ?
O402 Cl4 O403 57.6(15) . . ?
O402 Cl4 O403 97.9(12) 14_765 . ?
O404 Cl4 O403 83(3) . 14_765 ?
O404 Cl4 O403 92(3) 14_765 14_765 ?
O401 Cl4 O403 92(2) . 14_765 ?
O401 Cl4 O403 120.2(19) 14_765 14_765 ?
O402 Cl4 O403 97.9(12) . 14_765 ?
O402 Cl4 O403 57.6(15) 14_765 14_765 ?
O403 Cl4 O403 144(2) . 14_765 ?
O404 O402 Cl4 62(3) . . ?
O404 O402 O403 118(3) . . ?
Cl4 O402 O403 71.6(15) . . ?
O402 O403 Cl4 50.8(19) . . ?
O402 O404 Cl4 75(3) . . ?
O402 O404 O401 127(5) . . ?
Cl4 O404 O401 57.1(19) . . ?
O401 O401 Cl4 60.6(13) 14_765 . ?
O401 O401 O404 108(3) 14_765 . ?
Cl4 O401 O404 51.4(19) . . ?
O101 Cl1 O103 104.7(13) . . ?
O101 Cl1 O104 113.8(17) . . ?
O103 Cl1 O104 107.3(12) . . ?
O101 Cl1 O102 105.6(12) . . ?
O103 Cl1 O102 110.0(12) . . ?
O104 Cl1 O102 114.9(12) . . ?
N2A NiA N5 168.2(6) . . ?
N2A NiA N1A 79.3(7) . . ?
N5 NiA N1A 90.0(6) . . ?
N2A NiA N3A 96.1(6) . . ?
N5 NiA N3A 94.0(5) . . ?
N1A NiA N3A 172.6(6) . . ?
N2A NiA N4A 97.7(6) . . ?
N5 NiA N4A 88.1(6) . . ?
N1A NiA N4A 94.3(7) . . ?
N3A NiA N4A 92.1(7) . . ?
N2A NiA N8 87.1(6) . . ?
N5 NiA N8 87.8(5) . . ?
N1A NiA N8 89.4(6) . . ?
N3A NiA N8 84.6(6) . . ?
N4A NiA N8 174.4(6) . . ?
N1B NiB N3B 171.5(11) . . ?
N1B NiB N2B 80.8(8) . . ?
N3B NiB N2B 97.0(8) . . ?
N1B NiB N10 91.3(8) . . ?
N3B NiB N10 90.3(8) . . ?
N2B NiB N10 171.5(7) . . ?
N1B NiB N4B 95.8(10) . . ?
N3B NiB N4B 92.7(10) . . ?
N2B NiB N4B 96.3(7) . . ?
N10 NiB N4B 87.6(7) . . ?
N1B NiB N7 86.5(9) . . ?
N3B NiB N7 85.2(9) . . ?
N2B NiB N7 88.9(6) . . ?
N10 NiB N7 87.5(6) . . ?
N4B NiB N7 174.6(8) . . ?
C1A N1A C5A 118.9(16) . . ?
C1A N1A NiA 127.9(13) . . ?
C5A N1A NiA 113.2(12) . . ?
C6A N2A C8A 118.5(17) . . ?
C6A N2A NiA 115.2(16) . . ?
C8A N2A NiA 126.3(14) . . ?
C11A N3A C10A 110.9(14) . . ?
C11A N3A NiA 116.2(12) . . ?
C10A N3A NiA 117.3(10) . . ?
C11A N3A H3A1 103.4 . . ?
C10A N3A H3A1 103.4 . . ?
NiA N3A H3A1 103.4 . . ?
C14A N4A C13A 108.1(16) . . ?
C14A N4A C15A 106.2(17) . . ?
C13A N4A C15A 106.7(16) . . ?
C14A N4A NiA 112.4(12) . . ?
C13A N4A NiA 113.0(12) . . ?
C15A N4A NiA 109.9(13) . . ?
C1B N1B C5B 123(2) . . ?
C1B N1B NiB 124.4(17) . . ?
C5B N1B NiB 112.4(18) . . ?
C6B N2B C8B 122.1(19) . . ?
C6B N2B NiB 113.0(14) . . ?
C8B N2B NiB 121.8(15) . . ?
C11B N3B C10B 105(2) . . ?
C11B N3B NiB 125(3) . . ?
C10B N3B NiB 116.3(17) . . ?
C11B N3B H3B1 102.3 . . ?
C10B N3B H3B1 102.3 . . ?
NiB N3B H3B1 102.3 . . ?
C13B N4B C14B 119(2) . . ?
C13B N4B C15B 96(2) . . ?
C14B N4B C15B 106(2) . . ?
C13B N4B NiB 112.4(18) . . ?
C14B N4B NiB 111.2(17) . . ?
C15B N4B NiB 110.7(13) . . ?
N6 N5 NiA 125.3(11) . . ?
N7 N6 N5 176.2(16) . . ?
N6 N7 NiB 126.3(11) . . ?
N9 N8 NiA 123.9(12) . . ?
N10 N9 N8 176.2(17) . . ?
N9 N10 NiB 125.8(12) . . ?
N1A C1A C2A 122.5(19) . . ?
N1A C1A H1A 118.8 . . ?
C2A C1A H1A 118.8 . . ?
C3A C2A C1A 120.3(19) . . ?
C3A C2A H2A 119.9 . . ?
C1A C2A H2A 119.9 . . ?
C2A C3A C4A 117.6(17) . . ?
C2A C3A H3A 121.2 . . ?
C4A C3A H3A 121.2 . . ?
C5A C4A C3A 120.3(19) . . ?
C5A C4A H4A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C4A C5A N1A 120(2) . . ?
C4A C5A C6A 125.6(18) . . ?
N1A C5A C6A 114.0(16) . . ?
N2A C6A C5A 118.0(18) . . ?
N2A C6A C7A 124(2) . . ?
C5A C6A C7A 117.7(19) . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
N2A C8A C9A 109.3(16) . . ?
N2A C8A H8A1 109.8 . . ?
C9A C8A H8A1 109.8 . . ?
N2A C8A H8A2 109.8 . . ?
C9A C8A H8A2 109.8 . . ?
H8A1 C8A H8A2 108.3 . . ?
C10A C9A C8A 115(2) . . ?
C10A C9A H9A1 108.5 . . ?
C8A C9A H9A1 108.5 . . ?
C10A C9A H9A2 108.5 . . ?
C8A C9A H9A2 108.5 . . ?
H9A1 C9A H9A2 107.5 . . ?
N3A C10A C9A 114.1(16) . . ?
N3A C10A H10A 108.7 . . ?
C9A C10A H10A 108.7 . . ?
N3A C10A H10B 108.7 . . ?
C9A C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
N3A C11A C12A 111.5(13) . . ?
N3A C11A H11A 109.3 . . ?
C12A C11A H11A 109.3 . . ?
N3A C11A H11B 109.3 . . ?
C12A C11A H11B 109.3 . . ?
H11A C11A H11B 108.0 . . ?
C13A C12A C11A 115.8(16) . . ?
C13A C12A H12A 108.3 . . ?
C11A C12A H12A 108.3 . . ?
C13A C12A H12B 108.3 . . ?
C11A C12A H12B 108.3 . . ?
H12A C12A H12B 107.4 . . ?
C12A C13A N4A 114.0(17) . . ?
C12A C13A H13A 108.8 . . ?
N4A C13A H13A 108.8 . . ?
C12A C13A H13B 108.8 . . ?
N4A C13A H13B 108.8 . . ?
H13A C13A H13B 107.7 . . ?
N4A C14A H14A 109.5 . . ?
N4A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
N4A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N4A C15A H15A 109.5 . . ?
N4A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N4A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N1B C1B C2B 124(2) . . ?
N1B C1B H1B 118.2 . . ?
C2B C1B H1B 118.2 . . ?
C1B C2B C3B 110(2) . . ?
C1B C2B H2B 124.8 . . ?
C3B C2B H2B 124.8 . . ?
C4B C3B C2B 123(3) . . ?
C4B C3B H3B 118.5 . . ?
C2B C3B H3B 118.5 . . ?
C5B C4B C3B 117(3) . . ?
C5B C4B H4B 121.4 . . ?
C3B C4B H4B 121.4 . . ?
C4B C5B N1B 122(3) . . ?
C4B C5B C6B 119(2) . . ?
N1B C5B C6B 119(2) . . ?
N2B C6B C7B 123(2) . . ?
N2B C6B C5B 114(2) . . ?
C7B C6B C5B 116(2) . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N2B C8B C9B 122(2) . . ?
N2B C8B H8B1 106.8 . . ?
C9B C8B H8B1 106.8 . . ?
N2B C8B H8B2 106.8 . . ?
C9B C8B H8B2 106.8 . . ?
H8B1 C8B H8B2 106.7 . . ?
C8B C9B C10B 113(2) . . ?
C8B C9B H9B1 109.0 . . ?
C10B C9B H9B1 109.0 . . ?
C8B C9B H9B2 109.0 . . ?
C10B C9B H9B2 109.0 . . ?
H9B1 C9B H9B2 107.8 . . ?
N3B C10B C9B 115.2(18) . . ?
N3B C10B H10C 108.5 . . ?
C9B C10B H10C 108.5 . . ?
N3B C10B H10D 108.5 . . ?
C9B C10B H10D 108.5 . . ?
H10C C10B H10D 107.5 . . ?
N3B C11B C12B 105(3) . . ?
N3B C11B H11C 110.7 . . ?
C12B C11B H11C 110.7 . . ?
N3B C11B H11D 110.7 . . ?
C12B C11B H11D 110.7 . . ?
H11C C11B H11D 108.8 . . ?
C11B C12B C13B 120(3) . . ?
C11B C12B H12C 107.4 . . ?
C13B C12B H12C 107.4 . . ?
C11B C12B H12D 107.4 . . ?
C13B C12B H12D 107.4 . . ?
H12C C12B H12D 106.9 . . ?
N4B C13B C12B 125(3) . . ?
N4B C13B H13C 106.1 . . ?
C12B C13B H13C 106.1 . . ?
N4B C13B H13D 106.1 . . ?
C12B C13B H13D 106.1 . . ?
H13C C13B H13D 106.3 . . ?
N4B C14B H14D 109.5 . . ?
N4B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N4B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N4B C15B H15D 109.5 . . ?
N4B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N4B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O203 Cl2 O201 129.0(17) . . ?
O203 Cl2 O204 104(2) . . ?
O201 Cl2 O204 99.0(14) . . ?
O203 Cl2 O202 107(2) . . ?
O201 Cl2 O202 96.3(14) . . ?
O204 Cl2 O202 124(2) . . ?
N1C NiC N3C 170.5(5) . . ?
N1C NiC N2C 77.4(5) . . ?
N3C NiC N2C 97.3(5) . . ?
N1C NiC N13 89.2(5) . 14_775 ?
N3C NiC N13 95.6(6) . 14_775 ?
N2C NiC N13 166.1(5) . 14_775 ?
N1C NiC N4C 95.7(6) . . ?
N3C NiC N4C 92.9(7) . . ?
N2C NiC N4C 98.5(5) . . ?
N13 NiC N4C 86.3(5) 14_775 . ?
N1C NiC N11 88.0(5) . . ?
N3C NiC N11 83.8(5) . . ?
N2C NiC N11 87.0(5) . . ?
N13 NiC N11 89.0(5) 14_775 . ?
N4C NiC N11 174.0(6) . . ?
C5C N1C C1C 113.5(17) . . ?
C5C N1C NiC 115.8(10) . . ?
C1C N1C NiC 129.9(14) . . ?
C6C N2C C8C 119.3(13) . . ?
C6C N2C NiC 117.7(11) . . ?
C8C N2C NiC 123.0(10) . . ?
C11C N3C C10C 111.1(14) . . ?
C11C N3C NiC 116.4(12) . . ?
C10C N3C NiC 117.2(11) . . ?
C11C N3C H3C1 103.3 . . ?
C10C N3C H3C1 103.3 . . ?
NiC N3C H3C1 103.3 . . ?
C14C N4C C13C 106.3(17) . . ?
C14C N4C C15C 106.8(17) . . ?
C13C N4C C15C 110.9(16) . . ?
C14C N4C NiC 110.0(12) . . ?
C13C N4C NiC 111.4(12) . . ?
C15C N4C NiC 111.2(11) . . ?
N12 N11 NiC 123.5(10) . . ?
N11 N12 N13 178.3(15) . . ?
N12 N13 NiC 124.4(10) . 14_775 ?
C2C C1C N1C 125(3) . . ?
C2C C1C H1C 117.5 . . ?
N1C C1C H1C 117.5 . . ?
C1C C2C C3C 122(3) . . ?
C1C C2C H2C 119.0 . . ?
C3C C2C H2C 119.0 . . ?
C2C C3C C4C 118(2) . . ?
C2C C3C H3C 121.0 . . ?
C4C C3C H3C 121.0 . . ?
C3C C4C C5C 118(2) . . ?
C3C C4C H4C 120.9 . . ?
C5C C4C H4C 120.9 . . ?
N1C C5C C4C 123.2(17) . . ?
N1C C5C C6C 115.0(14) . . ?
C4C C5C C6C 121.8(16) . . ?
N2C C6C C7C 123.7(17) . . ?
N2C C6C C5C 113.2(14) . . ?
C7C C6C C5C 122.5(17) . . ?
C6C C7C H7C1 109.5 . . ?
C6C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C6C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C9C C8C N2C 110.7(13) . . ?
C9C C8C H8C1 109.5 . . ?
N2C C8C H8C1 109.5 . . ?
C9C C8C H8C2 109.5 . . ?
N2C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 108.1 . . ?
C8C C9C C10C 117.5(17) . . ?
C8C C9C H9C1 107.9 . . ?
C10C C9C H9C1 107.9 . . ?
C8C C9C H9C2 107.9 . . ?
C10C C9C H9C2 107.9 . . ?
H9C1 C9C H9C2 107.2 . . ?
C9C C10C N3C 114.0(16) . . ?
C9C C10C H10E 108.8 . . ?
N3C C10C H10E 108.8 . . ?
C9C C10C H10F 108.8 . . ?
N3C C10C H10F 108.8 . . ?
H10E C10C H10F 107.6 . . ?
C12C C11C N3C 111.8(17) . . ?
C12C C11C H11E 109.3 . . ?
N3C C11C H11E 109.3 . . ?
C12C C11C H11F 109.3 . . ?
N3C C11C H11F 109.3 . . ?
H11E C11C H11F 107.9 . . ?
C11C C12C C13C 115.4(19) . . ?
C11C C12C H12E 108.4 . . ?
C13C C12C H12E 108.4 . . ?
C11C C12C H12F 108.4 . . ?
C13C C12C H12F 108.4 . . ?
H12E C12C H12F 107.5 . . ?
N4C C13C C12C 115.4(18) . . ?
N4C C13C H13E 108.4 . . ?
C12C C13C H13E 108.4 . . ?
N4C C13C H13F 108.4 . . ?
C12C C13C H13F 108.4 . . ?
H13E C13C H13F 107.5 . . ?
N4C C14C H14G 109.5 . . ?
N4C C14C H14H 109.5 . . ?
H14G C14C H14H 109.5 . . ?
N4C C14C H14I 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
N4C C15C H15G 109.5 . . ?
N4C C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
N4C C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
O303 Cl3 O303 114.3(11) 2_875 . ?
O303 Cl3 O301 77.9(3) 2_875 . ?
O303 Cl3 O301 98.4(4) . . ?
O303 Cl3 O301 98.4(4) 2_875 2_875 ?
O303 Cl3 O301 77.9(3) . 2_875 ?
O301 Cl3 O301 173.3(12) . 2_875 ?
O303 Cl3 O302 104.8(4) 2_875 2_875 ?
O303 Cl3 O302 140.2(7) . 2_875 ?
O301 Cl3 O302 82.2(5) . 2_875 ?
O301 Cl3 O302 104.3(7) 2_875 2_875 ?
O303 Cl3 O302 140.2(7) 2_875 . ?
O303 Cl3 O302 104.8(4) . . ?
O301 Cl3 O302 104.3(7) . . ?
O301 Cl3 O302 82.2(5) 2_875 . ?
O302 Cl3 O302 38.7(4) 2_875 . ?
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
O302 O302 0.94147(6) 2_875 ?
O302 Cl3 1.421(14) . ?
O301 Cl3 1.4072(10) . ?
O301 O303 1.72933(17) 2_875 ?
O303 Cl3 1.344(8) . ?
O201 Cl2 1.395(6) . ?
Cl4 O404 1.27(5) . ?
Cl4 O404 1.27(5) 14_765 ?
Cl4 O401 1.36(3) . ?
Cl4 O401 1.36(3) 14_765 ?
Cl4 O402 1.393(10) . ?
Cl4 O402 1.393(10) 14_765 ?
Cl4 O403 1.71(5) . ?
Cl4 O403 1.71(5) 14_765 ?
O402 O404 0.99(5) . ?
O402 O403 1.52(6) . ?
O404 O401 1.54(4) . ?
O401 O401 1.34(7) 14_765 ?
Cl1 O101 1.395(17) . ?
Cl1 O103 1.397(17) . ?
Cl1 O104 1.448(17) . ?
Cl1 O102 1.449(19) . ?
NiA N2A 2.060(15) . ?
NiA N5 2.072(14) . ?
NiA N1A 2.076(14) . ?
NiA N3A 2.097(14) . ?
NiA N4A 2.164(15) . ?
NiA N8 2.221(13) . ?
NiB N1B 2.03(2) . ?
NiB N3B 2.10(3) . ?
NiB N2B 2.105(16) . ?
NiB N10 2.152(17) . ?
NiB N4B 2.176(19) . ?
NiB N7 2.185(14) . ?
N1A C1A 1.28(2) . ?
N1A C5A 1.40(2) . ?
N2A C6A 1.30(3) . ?
N2A C8A 1.48(3) . ?
N3A C11A 1.45(2) . ?
N3A C10A 1.46(2) . ?
N3A H3A1 1.0000 . ?
N4A C14A 1.50(2) . ?
N4A C13A 1.52(2) . ?
N4A C15A 1.53(3) . ?
N1B C1B 1.28(3) . ?
N1B C5B 1.29(3) . ?
N2B C6B 1.27(3) . ?
N2B C8B 1.40(2) . ?
N3B C11B 1.46(4) . ?
N3B C10B 1.53(3) . ?
N3B H3B1 1.0000 . ?
N4B C13B 1.41(4) . ?
N4B C14B 1.46(3) . ?
N4B C15B 1.51(3) . ?
N5 N6 1.177(17) . ?
N6 N7 1.160(18) . ?
N8 N9 1.18(2) . ?
N9 N10 1.13(2) . ?
C1A C2A 1.42(3) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.35(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.41(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.37(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.46(3) . ?
C6A C7A 1.51(3) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C9A 1.54(3) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C10A 1.52(3) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.53(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.46(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C1B C2B 1.38(3) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.43(3) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.38(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.28(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.53(3) . ?
C6B C7B 1.45(4) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B C9B 1.41(3) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B C10B 1.62(3) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.48(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.62(4) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
Cl2 O203 1.33(4) . ?
Cl2 O204 1.44(3) . ?
Cl2 O202 1.60(4) . ?
NiC N1C 2.057(14) . ?
NiC N3C 2.066(14) . ?
NiC N2C 2.074(12) . ?
NiC N13 2.157(12) 14_775 ?
NiC N4C 2.164(13) . ?
NiC N11 2.207(13) . ?
N1C C5C 1.31(2) . ?
N1C C1C 1.36(3) . ?
N2C C6C 1.27(2) . ?
N2C C8C 1.47(2) . ?
N3C C11C 1.52(2) . ?
N3C C10C 1.52(2) . ?
N3C H3C1 1.0000 . ?
N4C C14C 1.49(3) . ?
N4C C13C 1.49(3) . ?
N4C C15C 1.51(2) . ?
N11 N12 1.168(17) . ?
N12 N13 1.189(17) . ?
C1C C2C 1.27(3) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.30(3) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.35(3) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.39(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.52(2) . ?
C6C C7C 1.48(2) . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C8C C9C 1.46(3) . ?
C8C H8C1 0.9900 . ?
C8C H8C2 0.9900 . ?
C9C C10C 1.49(3) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C C12C 1.47(3) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C C13C 1.50(4) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
