#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:26:22 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716315.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_7716315
loop_
_publ_author_name
'Kim, Dongwon'
'Kim, Gyeongmin'
'Kim, Gyeongwoo'
'Park, Junmyeong'
'Han, Jihun'
'Hossain, Mohammad Mozammal'
'Jung, Ok-Sang'
'Lee, Young-A'
_publ_section_title
;
 M(II) effect on encapsulation of guests into a series of
 M₃L₂ chiral cages: enantio-recognition.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10704
_journal_page_last               10711
_journal_paper_doi               10.1039/d4dt01198h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C111 H112 N12 O30 Ni3, 6(ClO4), H2O, 7(C3H6O)'
_chemical_formula_sum            'C132 H156 Cl6 N12 Ni3 O62'
_chemical_formula_weight         3291.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.168(5)
_cell_length_b                   24.785(5)
_cell_length_c                   14.620(3)
_cell_measurement_reflns_used    202226
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     8395(3)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            58172
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.593
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             3428
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 6154 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         15455
_refine_ls_number_restraints     967
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0611
_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)+(0.1560P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2035
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                14654
_reflns_number_total             15455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01198h2.cif
_cod_data_source_block           Ni3_srL2_a_sq
_cod_depositor_comments
'Adding full bibliography for 7716315--7716324.cif.'
_cod_database_code               7716315
_shelx_shelxl_version_number     2019/3
_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   0.866
_shelx_estimated_absorpt_t_max   0.891
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.53639(3) 0.68114(2) 0.58114(4) 0.05053(19) Uani 1 1 d . U . . .
N2 N 0.72979(19) 0.60782(17) 0.3539(3) 0.0531(9) Uani 1 1 d . U . . .
H2 H 0.745472 0.586209 0.314125 0.064 Uiso 1 1 calc R U . . .
O2 O 0.68997(18) 0.67327(15) 0.2143(2) 0.0617(9) Uani 1 1 d . U . . .
O1 O 0.6071(2) 0.64468(19) 0.2785(3) 0.0703(10) Uani 1 1 d . U . . .
N1 N 0.57463(19) 0.54640(17) 0.0560(3) 0.0509(8) Uani 1 1 d . U . . .
Ni2 Ni 0.500000 0.500000 0.05302(5) 0.0516(2) Uani 1 2 d S TU P . .
N3 N 0.5963(2) 0.64241(17) 0.6651(3) 0.0536(9) Uani 1 1 d . U . . .
O3 O 0.66862(19) 0.61537(13) 0.4735(3) 0.0609(9) Uani 1 1 d . U . . .
N4 N 0.69230(18) 0.42565(14) 0.6428(2) 0.0455(8) Uani 1 1 d . U . . .
H4 H 0.715466 0.453092 0.637462 0.055 Uiso 1 1 calc R U . . .
O4 O 0.57399(19) 0.47958(19) 0.7180(4) 0.0754(11) Uani 1 1 d . U . . .
N5 N 0.52674(18) 0.2843(2) 0.4975(3) 0.0561(9) Uani 1 1 d . U . . .
O5 O 0.65780(17) 0.47775(14) 0.7970(2) 0.0548(8) Uani 1 1 d . U . . .
N6 N 0.68422(19) 0.37125(15) 0.2232(2) 0.0477(8) Uani 1 1 d . U . . .
H6 H 0.700339 0.355962 0.270329 0.057 Uiso 1 1 calc R U . . .
O6 O 0.62130(18) 0.37677(15) 0.5782(3) 0.0622(9) Uani 1 1 d . U . . .
O7 O 0.54671(19) 0.3379(2) 0.2294(3) 0.0705(10) Uani 1 1 d . U . . .
O8 O 0.62026(18) 0.27940(14) 0.2093(2) 0.0565(8) Uani 1 1 d . U . . .
O9 O 0.6348(2) 0.44274(16) 0.1698(3) 0.0728(12) Uani 1 1 d . U . . .
C10 C 0.8057(3) 0.6739(2) 0.3100(4) 0.0646(13) Uani 1 1 d . U . . .
O11 O 0.5398(3) 0.7466(2) 0.6644(4) 0.0961(17) Uani 1 1 d . U . . .
O12 O 0.6012(2) 0.7079(3) 0.4963(4) 0.0916(16) Uani 1 1 d . U . . .
O17 O 0.5008(4) 0.6093(3) 0.5313(6) 0.072(2) Uani 0.5 1 d . U P A 2
O13 O 0.5441(2) 0.6119(2) 0.4940(4) 0.0419(12) Uani 0.5 1 d . U P A 1
O14 O 0.500000 0.500000 -0.0894(3) 0.0682(14) Uani 1 2 d S TU P B 1
O15 O 0.4482(2) 0.56699(19) 0.0504(5) 0.1007(19) Uani 1 1 d . U . C 1
C16 C 0.6922(2) 0.58813(17) 0.4134(3) 0.0473(9) Uani 1 1 d . U . . .
Cl1A Cl 0.72587(9) 0.79822(9) 0.55088(13) 0.0935(6) Uani 1 1 d . U . . .
Cl3A Cl 0.8059(2) 0.4926(2) 0.1863(3) 0.1785(17) Uani 1 1 d D U . . .
C1 C 0.6189(3) 0.5364(2) -0.0019(3) 0.0596(11) Uani 1 1 d . U . . .
H1 H 0.613518 0.511096 -0.048978 0.072 Uiso 1 1 calc R U . . .
C2 C 0.6701(3) 0.5611(3) 0.0048(4) 0.0678(13) Uani 1 1 d . U . . .
H2A H 0.699309 0.553790 -0.038039 0.081 Uiso 1 1 calc R U . . .
C3 C 0.6801(3) 0.5980(3) 0.0761(4) 0.0626(12) Uani 1 1 d . U . . .
H3 H 0.716152 0.614856 0.083038 0.075 Uiso 1 1 calc R U . . .
C4 C 0.6351(2) 0.6087(2) 0.1360(3) 0.0527(10) Uani 1 1 d . U . . .
C5 C 0.5838(2) 0.58259(19) 0.1234(3) 0.0505(9) Uani 1 1 d . U . . .
H5 H 0.553271 0.590236 0.163828 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6405(2) 0.6439(2) 0.2170(4) 0.0569(11) Uani 1 1 d . U . . .
C7 C 0.7447(3) 0.7480(2) 0.2660(4) 0.0759(15) Uani 1 1 d . U . . .
H7A H 0.732696 0.762031 0.206248 0.091 Uiso 1 1 calc R U . . .
H7B H 0.743911 0.777472 0.310744 0.091 Uiso 1 1 calc R U . . .
C8 C 0.7060(3) 0.7013(2) 0.2963(4) 0.0656(12) Uani 1 1 d . U . . .
H8 H 0.672029 0.713841 0.331369 0.079 Uiso 1 1 calc R U . . .
C9 C 0.7456(3) 0.6648(2) 0.3533(3) 0.0573(11) Uani 1 1 d . U . . .
H9 H 0.746289 0.678228 0.417033 0.069 Uiso 1 1 calc R U . . .
O10 O 0.4728(2) 0.6506(4) 0.6611(4) 0.125(3) Uani 1 1 d . U . . .
C11 C 0.8043(3) 0.7225(2) 0.2608(4) 0.0726(14) Uani 1 1 d . U . . .
C12 C 0.8533(4) 0.7394(3) 0.2161(5) 0.0861(18) Uani 1 1 d . U . . .
H12 H 0.853650 0.771834 0.182809 0.103 Uiso 1 1 calc R U . . .
C13 C 0.9021(4) 0.7075(4) 0.2213(6) 0.097(2) Uani 1 1 d . U . . .
H13 H 0.935693 0.718659 0.190594 0.117 Uiso 1 1 calc R U . . .
C14 C 0.9031(4) 0.6618(4) 0.2680(8) 0.103(2) Uani 1 1 d . U . . .
H14 H 0.937168 0.641271 0.270018 0.124 Uiso 1 1 calc R U . . .
C15 C 0.8530(3) 0.6433(3) 0.3153(5) 0.0810(16) Uani 1 1 d . U . . .
H15 H 0.853277 0.610911 0.348866 0.097 Uiso 1 1 calc R U . . .
C17 C 0.6455(3) 0.6666(2) 0.6925(4) 0.0623(12) Uani 1 1 d . U . . .
H17 H 0.650603 0.703501 0.679719 0.075 Uiso 1 1 calc R U . . .
C18 C 0.6884(3) 0.6394(3) 0.7384(5) 0.0725(14) Uani 1 1 d . U . . .
H18 H 0.722050 0.657600 0.756710 0.087 Uiso 1 1 calc R U . . .
C19 C 0.6815(2) 0.5836(2) 0.7579(4) 0.0615(12) Uani 1 1 d . U . . .
H19 H 0.710598 0.563660 0.787250 0.074 Uiso 1 1 calc R U . . .
C20 C 0.6297(2) 0.5599(2) 0.7317(3) 0.0531(10) Uani 1 1 d . U . . .
C21 C 0.5895(2) 0.5906(2) 0.6861(3) 0.0533(10) Uani 1 1 d . U . . .
H21 H 0.554847 0.573808 0.668649 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6170(2) 0.5017(2) 0.7471(3) 0.0539(10) Uani 1 1 d . U . . .
C23 C 0.6929(2) 0.39468(18) 0.7274(3) 0.0505(10) Uani 1 1 d . U . . .
H23 H 0.679856 0.357415 0.714402 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6536(3) 0.4194(2) 0.8037(3) 0.0554(11) Uani 1 1 d . U . . .
H24 H 0.613207 0.406522 0.799747 0.067 Uiso 1 1 calc R U . . .
C25 C 0.6825(3) 0.4031(3) 0.8925(4) 0.0697(14) Uani 1 1 d . U . . .
H25A H 0.677719 0.431178 0.939077 0.084 Uiso 1 1 calc R U . . .
H25B H 0.666225 0.369264 0.915751 0.084 Uiso 1 1 calc R U . . .
C26 C 0.7450(3) 0.3961(3) 0.8682(4) 0.0694(13) Uani 1 1 d . U . . .
C27 C 0.7512(3) 0.3926(2) 0.7733(4) 0.0618(12) Uani 1 1 d . U . . .
C28 C 0.8024(3) 0.3854(3) 0.7339(6) 0.0821(17) Uani 1 1 d . U . . .
H28 H 0.805208 0.381653 0.670106 0.099 Uiso 1 1 calc R U . . .
C29 C 0.8543(4) 0.3836(5) 0.7910(8) 0.113(3) Uani 1 1 d . U . . .
H29 H 0.891336 0.380462 0.765123 0.136 Uiso 1 1 calc R U . . .
C30 C 0.8466(5) 0.3864(6) 0.8823(8) 0.121(3) Uani 1 1 d . U . . .
H30 H 0.879024 0.384185 0.920860 0.145 Uiso 1 1 calc R U . . .
C31 C 0.7915(4) 0.3927(4) 0.9218(6) 0.099(2) Uani 1 1 d . U . . .
H31 H 0.787566 0.394552 0.985696 0.118 Uiso 1 1 calc R U . . .
C32 C 0.6576(2) 0.41339(18) 0.5736(3) 0.0463(9) Uani 1 1 d . U . . .
C33 C 0.5684(3) 0.2553(3) 0.5337(4) 0.0722(15) Uani 1 1 d . U . . .
H33 H 0.566297 0.246174 0.596042 0.087 Uiso 1 1 calc R U . . .
C34 C 0.6157(3) 0.2376(4) 0.4828(5) 0.0824(18) Uani 1 1 d . U . . .
H34 H 0.645180 0.217146 0.510371 0.099 Uiso 1 1 calc R U . . .
C35 C 0.6184(3) 0.2506(3) 0.3916(4) 0.0715(15) Uani 1 1 d . U . . .
H35 H 0.649208 0.238407 0.355379 0.086 Uiso 1 1 calc R U . . .
C36 C 0.5754(2) 0.2818(2) 0.3539(4) 0.0584(11) Uani 1 1 d . U . . .
C37 C 0.5303(2) 0.2977(2) 0.4087(3) 0.0531(10) Uani 1 1 d . U . . .
H37 H 0.500718 0.318727 0.382951 0.064 Uiso 1 1 calc R U . . .
C38 C 0.5782(2) 0.3029(2) 0.2590(3) 0.0543(10) Uani 1 1 d . U . . .
C39 C 0.6843(2) 0.34299(18) 0.1363(3) 0.0495(9) Uani 1 1 d . U . . .
H39 H 0.683864 0.370078 0.086563 0.059 Uiso 1 1 calc R U . . .
C40 C 0.6333(3) 0.3038(2) 0.1218(3) 0.0607(12) Uani 1 1 d . U . . .
H40 H 0.599308 0.321999 0.094595 0.073 Uiso 1 1 calc R U . . .
C41 C 0.6572(4) 0.2591(2) 0.0598(4) 0.0770(15) Uani 1 1 d . U . . .
H41A H 0.640690 0.223989 0.076167 0.092 Uiso 1 1 calc R U . . .
H41B H 0.648617 0.266593 -0.004599 0.092 Uiso 1 1 calc R U . . .
C1B C 0.500000 0.500000 0.2807(8) 0.178(6) Uani 1 2 d DS TU P . .
O1B O 0.500000 0.500000 0.1955(5) 0.165(5) Uani 1 2 d DS TU P B .
C2B C 0.4907(6) 0.5585(4) 0.3150(7) 0.116(3) Uani 1 1 d D U . . .
H2B1 H 0.490611 0.582959 0.263224 0.174 Uiso 1 1 calc R U . . .
H2B2 H 0.521603 0.568241 0.356519 0.174 Uiso 1 1 calc R U . . .
H2B3 H 0.453980 0.560832 0.346661 0.174 Uiso 1 1 calc R U . . .
O2B O 0.500000 0.500000 0.5437(11) 0.31(2) Uani 1 2 d S T P D 1
C42 C 0.7206(4) 0.2598(3) 0.0765(4) 0.0771(15) Uani 1 1 d . U . . .
C43 C 0.7358(3) 0.3068(2) 0.1227(3) 0.0602(11) Uani 1 1 d . U . . .
C44 C 0.7938(3) 0.3170(3) 0.1455(5) 0.0812(16) Uani 1 1 d . U . . .
H44 H 0.804626 0.348836 0.175843 0.097 Uiso 1 1 calc R U . . .
C45 C 0.8347(4) 0.2780(5) 0.1215(7) 0.106(2) Uani 1 1 d . U . . .
H45 H 0.873777 0.283565 0.136021 0.128 Uiso 1 1 calc R U . . .
C46 C 0.8184(5) 0.2319(4) 0.0772(8) 0.117(3) Uani 1 1 d . U . . .
H46 H 0.846390 0.205794 0.062921 0.141 Uiso 1 1 calc R U . . .
C47 C 0.7615(5) 0.2229(4) 0.0529(6) 0.106(2) Uani 1 1 d . U . . .
H47 H 0.751157 0.191639 0.020362 0.128 Uiso 1 1 calc R U . . .
C48 C 0.6605(2) 0.41935(19) 0.2335(3) 0.0476(9) Uani 1 1 d . U . . .
C49 C 0.67407(19) 0.50058(18) 0.4899(3) 0.0444(8) Uani 1 1 d . U . . .
H49 H 0.675876 0.519097 0.545982 0.053 Uiso 1 1 calc R U . . .
C50 C 0.66473(18) 0.44535(17) 0.4881(3) 0.0416(8) Uani 1 1 d . U . . .
C51 C 0.6599(2) 0.41830(17) 0.4053(3) 0.0448(8) Uani 1 1 d . U . . .
C52 C 0.6661(2) 0.44644(17) 0.3229(3) 0.0447(9) Uani 1 1 d . U . . .
C53 C 0.6754(2) 0.50175(17) 0.3248(3) 0.0445(9) Uani 1 1 d . U . . .
H53 H 0.677974 0.521217 0.269768 0.053 Uiso 1 1 calc R U . . .
C54 C 0.6807(2) 0.52828(16) 0.4078(3) 0.0455(9) Uani 1 1 d . U . . .
O1A O 0.7511(4) 0.8164(4) 0.6294(5) 0.139(3) Uani 1 1 d . U . . .
O2A O 0.7568(7) 0.8238(6) 0.4814(7) 0.190(5) Uani 1 1 d . U . . .
O3A O 0.6653(4) 0.8015(5) 0.5476(12) 0.197(5) Uani 1 1 d . U . . .
O4A O 0.7362(4) 0.7416(3) 0.5440(8) 0.149(3) Uani 1 1 d . U . . .
Cl2A Cl 0.9975(4) 0.1634(4) 0.1026(6) 0.0649(15) Uani 0.607(12) 1 d . U P E 1
O6A O 1.0608(5) 0.1755(6) 0.1055(11) 0.125(4) Uani 0.607(12) 1 d . U P E 1
O5A O 0.9655(6) 0.2039(5) 0.1474(7) 0.092(3) Uani 0.607(12) 1 d . U P E 1
O7A O 0.9928(7) 0.1141(6) 0.1514(11) 0.091(3) Uani 0.607(12) 1 d . U P E 1
O8A O 0.9853(6) 0.1580(5) 0.0124(7) 0.092(3) Uani 0.607(12) 1 d . U P E 1
Cl2B Cl 0.9899(6) 0.1576(6) 0.0997(10) 0.068(3) Uani 0.393(12) 1 d D U P E 2
O6B O 0.9258(4) 0.1481(6) 0.0887(10) 0.093(4) Uani 0.393(12) 1 d D U P E 2
O5B O 0.9995(9) 0.2085(6) 0.1510(11) 0.104(4) Uani 0.393(12) 1 d D U P E 2
O7B O 1.0128(7) 0.1108(7) 0.1534(14) 0.086(5) Uani 0.393(12) 1 d D U P E 2
O8B O 1.0158(7) 0.1600(8) 0.0067(10) 0.097(4) Uani 0.393(12) 1 d D U P E 2
O10A O 0.7939(9) 0.4448(6) 0.2497(14) 0.256(7) Uani 1 1 d D U . . .
O11A O 0.7809(3) 0.5454(3) 0.2019(6) 0.122(2) Uani 1 1 d D U . . .
O12A O 0.8582(6) 0.4869(8) 0.1330(11) 0.247(7) Uani 1 1 d D U . . .
O13A O 0.7685(10) 0.4779(10) 0.1039(13) 0.287(8) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3447 1.0913 '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
O10 Ni1 O11 88.9(4) . . ?
O10 Ni1 O12 176.7(4) . . ?
O11 Ni1 O12 94.3(3) . . ?
O10 Ni1 N3 88.4(2) . . ?
O11 Ni1 N3 89.36(19) . . ?
O12 Ni1 N3 91.02(19) . . ?
O10 Ni1 N5 89.0(2) . 2_665 ?
O11 Ni1 N5 92.88(19) . 2_665 ?
O12 Ni1 N5 91.48(18) . 2_665 ?
N3 Ni1 N5 176.51(18) . 2_665 ?
O10 Ni1 O17 66.2(4) . . ?
O11 Ni1 O17 154.7(4) . . ?
O12 Ni1 O17 110.6(4) . . ?
N3 Ni1 O17 94.3(3) . . ?
N5 Ni1 O17 82.5(3) 2_665 . ?
O10 Ni1 O13 96.0(3) . . ?
O11 Ni1 O13 173.0(2) . . ?
O12 Ni1 O13 80.8(3) . . ?
N3 Ni1 O13 85.78(19) . . ?
N5 Ni1 O13 92.2(2) 2_665 . ?
C16 N2 C9 121.8(4) . . ?
C6 O2 C8 117.0(4) . . ?
C5 N1 C1 117.3(4) . . ?
C5 N1 Ni2 120.9(3) . . ?
C1 N1 Ni2 121.1(3) . . ?
O15 Ni2 O15 177.8(4) . 2_665 ?
O15 Ni2 N1 92.25(18) . . ?
O15 Ni2 N1 87.79(18) 2_665 . ?
O15 Ni2 N1 87.80(18) . 2_665 ?
O15 Ni2 N1 92.25(18) 2_665 2_665 ?
N1 Ni2 N1 177.6(2) . 2_665 ?
O15 Ni2 O14 88.9(2) . . ?
O15 Ni2 O14 88.9(2) 2_665 . ?
N1 Ni2 O14 91.21(10) . . ?
N1 Ni2 O14 91.21(10) 2_665 . ?
O15 Ni2 O1B 91.1(2) . . ?
O15 Ni2 O1B 91.1(2) 2_665 . ?
N1 Ni2 O1B 88.79(10) . . ?
N1 Ni2 O1B 88.79(10) 2_665 . ?
O14 Ni2 O1B 180.0 . . ?
C21 N3 C17 117.5(5) . . ?
C21 N3 Ni1 120.1(4) . . ?
C17 N3 Ni1 122.1(4) . . ?
C32 N4 C23 122.2(4) . . ?
C33 N5 C37 118.6(5) . . ?
C33 N5 Ni1 120.2(4) . 2_665 ?
C37 N5 Ni1 120.5(4) . 2_665 ?
C22 O5 C24 115.6(4) . . ?
C48 N6 C39 122.4(4) . . ?
C38 O8 C40 116.5(4) . . ?
C15 C10 C11 122.5(6) . . ?
C15 C10 C9 129.2(5) . . ?
C11 C10 C9 108.3(6) . . ?
O3 C16 N2 123.8(4) . . ?
O3 C16 C54 119.9(4) . . ?
N2 C16 C54 116.3(4) . . ?
O1A Cl1A O2A 104.0(6) . . ?
O1A Cl1A O3A 116.0(8) . . ?
O2A Cl1A O3A 117.4(10) . . ?
O1A Cl1A O4A 108.2(7) . . ?
O2A Cl1A O4A 108.0(8) . . ?
O3A Cl1A O4A 102.9(6) . . ?
O12A Cl3A O11A 120.5(9) . . ?
O12A Cl3A O13A 91.6(12) . . ?
O11A Cl3A O13A 96.5(10) . . ?
O12A Cl3A O10A 113.8(10) . . ?
O11A Cl3A O10A 122.0(8) . . ?
O13A Cl3A O10A 100.9(14) . . ?
C2 C1 N1 122.9(5) . . ?
C1 C2 C3 119.9(5) . . ?
C4 C3 C2 117.9(5) . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 C6 117.4(5) . . ?
C3 C4 C6 123.8(5) . . ?
N1 C5 C4 123.3(5) . . ?
O1 C6 O2 124.4(5) . . ?
O1 C6 C4 124.2(5) . . ?
O2 C6 C4 111.4(4) . . ?
C11 C7 C8 103.3(5) . . ?
O2 C8 C7 106.1(5) . . ?
O2 C8 C9 108.8(4) . . ?
C7 C8 C9 104.7(5) . . ?
N2 C9 C8 115.1(5) . . ?
N2 C9 C10 111.7(4) . . ?
C8 C9 C10 103.3(4) . . ?
C12 C11 C10 119.0(8) . . ?
C12 C11 C7 130.3(6) . . ?
C10 C11 C7 110.7(5) . . ?
C11 C12 C13 118.4(7) . . ?
C14 C13 C12 122.2(7) . . ?
C13 C14 C15 120.8(10) . . ?
C10 C15 C14 117.1(8) . . ?
N3 C17 C18 122.4(5) . . ?
C17 C18 C19 119.6(6) . . ?
C20 C19 C18 117.0(5) . . ?
C21 C20 C19 118.9(5) . . ?
C21 C20 C22 118.4(5) . . ?
C19 C20 C22 122.6(5) . . ?
N3 C21 C20 124.5(5) . . ?
O4 C22 O5 125.0(5) . . ?
O4 C22 C20 123.1(5) . . ?
O5 C22 C20 112.0(5) . . ?
N4 C23 C27 113.8(4) . . ?
N4 C23 C24 113.2(4) . . ?
C27 C23 C24 102.6(4) . . ?
O5 C24 C25 107.1(5) . . ?
O5 C24 C23 107.6(4) . . ?
C25 C24 C23 104.4(4) . . ?
C26 C25 C24 104.7(4) . . ?
C31 C26 C27 119.7(7) . . ?
C31 C26 C25 130.3(7) . . ?
C27 C26 C25 110.0(5) . . ?
C28 C27 C26 122.0(6) . . ?
C28 C27 C23 127.7(6) . . ?
C26 C27 C23 110.2(5) . . ?
C27 C28 C29 119.4(8) . . ?
C30 C29 C28 116.9(9) . . ?
C29 C30 C31 122.1(8) . . ?
C26 C31 C30 119.9(8) . . ?
O6 C32 N4 122.5(4) . . ?
O6 C32 C50 120.6(4) . . ?
N4 C32 C50 116.8(4) . . ?
N5 C33 C34 122.3(5) . . ?
C35 C34 C33 118.6(6) . . ?
C34 C35 C36 119.3(6) . . ?
C37 C36 C35 118.5(5) . . ?
C37 C36 C38 118.6(5) . . ?
C35 C36 C38 122.7(5) . . ?
N5 C37 C36 122.7(5) . . ?
O7 C38 O8 123.4(5) . . ?
O7 C38 C36 124.0(5) . . ?
O8 C38 C36 112.6(4) . . ?
N6 C39 C43 113.9(4) . . ?
N6 C39 C40 115.0(4) . . ?
C43 C39 C40 102.3(4) . . ?
O8 C40 C41 107.1(5) . . ?
O8 C40 C39 107.5(4) . . ?
C41 C40 C39 105.0(5) . . ?
C42 C41 C40 104.5(5) . . ?
O1B C1B C2B 108.9(6) . 2_665 ?
O1B C1B C2B 108.9(6) . . ?
C2B C1B C2B 142.2(12) 2_665 . ?
C1B O1B Ni2 180.0 . . ?
C47 C42 C43 120.6(9) . . ?
C47 C42 C41 129.5(8) . . ?
C43 C42 C41 109.9(5) . . ?
C42 C43 C44 120.5(6) . . ?
C42 C43 C39 111.2(5) . . ?
C44 C43 C39 128.1(6) . . ?
C45 C44 C43 117.6(8) . . ?
C46 C45 C44 120.6(10) . . ?
C45 C46 C47 121.3(8) . . ?
C42 C47 C46 119.3(10) . . ?
O9 C48 N6 122.2(4) . . ?
O9 C48 C52 119.4(4) . . ?
N6 C48 C52 118.3(4) . . ?
C50 C49 C54 119.2(4) . . ?
C49 C50 C51 120.4(4) . . ?
C49 C50 C32 121.8(4) . . ?
C51 C50 C32 117.8(4) . . ?
C50 C51 C52 120.1(4) . . ?
C53 C52 C51 119.4(4) . . ?
C53 C52 C48 118.7(4) . . ?
C51 C52 C48 121.8(4) . . ?
C54 C53 C52 120.0(4) . . ?
C53 C54 C49 120.8(4) . . ?
C53 C54 C16 121.9(4) . . ?
C49 C54 C16 117.3(4) . . ?
O8A Cl2A O5A 114.4(10) . . ?
O8A Cl2A O7A 112.9(11) . . ?
O5A Cl2A O7A 109.8(10) . . ?
O8A Cl2A O6A 104.6(11) . . ?
O5A Cl2A O6A 111.0(11) . . ?
O7A Cl2A O6A 103.5(11) . . ?
O5B Cl2B O8B 111.6(11) . . ?
O5B Cl2B O7B 109.9(11) . . ?
O8B Cl2B O7B 111.5(11) . . ?
O5B Cl2B O6B 109.5(10) . . ?
O8B Cl2B O6B 107.8(10) . . ?
O7B Cl2B O6B 106.4(10) . . ?
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
Ni1 O10 2.027(5) . ?
Ni1 O11 2.029(5) . ?
Ni1 O12 2.057(5) . ?
Ni1 N3 2.088(4) . ?
Ni1 N5 2.090(4) 2_665 ?
Ni1 O17 2.093(9) . ?
Ni1 O13 2.144(6) . ?
N2 C16 1.324(6) . ?
N2 C9 1.460(6) . ?
O2 C6 1.358(7) . ?
O2 C8 1.434(7) . ?
O1 C6 1.186(7) . ?
N1 C5 1.349(6) . ?
N1 C1 1.354(7) . ?
N1 Ni2 2.077(4) . ?
Ni2 O15 2.049(5) . ?
Ni2 O15 2.049(5) 2_665 ?
Ni2 O14 2.082(5) . ?
Ni2 O1B 2.082(7) . ?
N3 C21 1.330(7) . ?
N3 C17 1.348(7) . ?
O3 C16 1.235(6) . ?
N4 C32 1.327(6) . ?
N4 C23 1.456(5) . ?
O4 C22 1.214(7) . ?
N5 C33 1.315(8) . ?
N5 C37 1.343(7) . ?
O5 C22 1.333(7) . ?
O5 C24 1.452(6) . ?
N6 C48 1.321(6) . ?
N6 C39 1.451(5) . ?
O6 C32 1.239(6) . ?
O7 C38 1.213(7) . ?
O8 C38 1.349(6) . ?
O8 C40 1.447(6) . ?
O9 C48 1.248(6) . ?
C10 C15 1.336(11) . ?
C10 C11 1.403(9) . ?
C10 C9 1.544(8) . ?
C16 C54 1.509(6) . ?
Cl1A O1A 1.365(6) . ?
Cl1A O2A 1.395(10) . ?
Cl1A O3A 1.406(9) . ?
Cl1A O4A 1.426(9) . ?
Cl3A O12A 1.446(10) . ?
Cl3A O11A 1.451(8) . ?
Cl3A O13A 1.528(12) . ?
Cl3A O10A 1.529(11) . ?
C1 C2 1.337(9) . ?
C2 C3 1.406(9) . ?
C3 C4 1.386(8) . ?
C4 C5 1.366(8) . ?
C4 C6 1.478(7) . ?
C7 C11 1.521(11) . ?
C7 C8 1.529(8) . ?
C8 C9 1.535(9) . ?
C11 C12 1.377(10) . ?
C12 C13 1.380(14) . ?
C13 C14 1.324(15) . ?
C14 C15 1.427(11) . ?
C17 C18 1.377(9) . ?
C18 C19 1.421(9) . ?
C19 C20 1.390(8) . ?
C20 C21 1.374(8) . ?
C20 C22 1.489(8) . ?
C23 C27 1.510(8) . ?
C23 C24 1.565(7) . ?
C24 C25 1.516(7) . ?
C25 C26 1.501(10) . ?
C26 C31 1.336(10) . ?
C26 C27 1.398(8) . ?
C27 C28 1.329(10) . ?
C28 C29 1.465(12) . ?
C29 C30 1.349(16) . ?
C30 C31 1.409(15) . ?
C32 C50 1.489(6) . ?
C33 C34 1.396(10) . ?
C34 C35 1.373(9) . ?
C35 C36 1.377(8) . ?
C36 C37 1.373(8) . ?
C36 C38 1.484(7) . ?
C39 C43 1.506(7) . ?
C39 C40 1.544(8) . ?
C40 C41 1.536(7) . ?
C41 C42 1.489(12) . ?
C1B O1B 1.246(12) . ?
C1B C2B 1.548(9) 2_665 ?
C1B C2B 1.549(9) . ?
C42 C47 1.361(11) . ?
C42 C43 1.391(9) . ?
C43 C44 1.407(10) . ?
C44 C45 1.397(11) . ?
C45 C46 1.367(17) . ?
C46 C47 1.383(18) . ?
C48 C52 1.476(6) . ?
C49 C50 1.386(6) . ?
C49 C54 1.391(6) . ?
C50 C51 1.389(6) . ?
C51 C52 1.399(6) . ?
C52 C53 1.388(6) . ?
C53 C54 1.387(6) . ?
Cl2A O8A 1.355(12) . ?
Cl2A O5A 1.410(12) . ?
Cl2A O7A 1.418(13) . ?
Cl2A O6A 1.496(16) . ?
Cl2B O5B 1.484(12) . ?
Cl2B O8B 1.487(12) . ?
Cl2B O7B 1.499(12) . ?
Cl2B O6B 1.512(12) . ?
