#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:26:22 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716316.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_7716316
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                   23.136(5)
_cell_length_b                   24.872(5)
_cell_length_c                   14.593(3)
_cell_measurement_reflns_used    196629
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     8397(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            57725
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.374
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.913
_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          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 6087 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         15445
_refine_ls_number_restraints     810
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0607
_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)+(0.1335P)²+1.2060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.1865
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                14446
_reflns_number_total             15445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01198h2.cif
_cod_data_source_block           Ni3_rsL2_a_sq
_cod_depositor_comments
'Adding full bibliography for 7716315--7716324.cif.'
_cod_database_code               7716316
_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   0.883
_shelx_estimated_absorpt_t_max   0.908
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 0.46379(3) 0.32038(3) 0.41959(4) 0.05586(19) Uani 1 1 d . U . . .
Ni2 Ni 0.500000 0.500000 0.94639(6) 0.0563(2) Uani 1 2 d S TU P . .
N2 N 0.2715(2) 0.39060(18) 0.6469(3) 0.0584(9) Uani 1 1 d . U . . .
H2 H 0.256668 0.411594 0.688413 0.070 Uiso 1 1 calc R U . . .
O2 O 0.31171(18) 0.32573(16) 0.7849(2) 0.0648(9) Uani 1 1 d . U . . .
N3 N 0.4031(2) 0.35808(18) 0.3347(3) 0.0589(9) Uani 1 1 d . U . . .
O3 O 0.33188(19) 0.38399(14) 0.5272(3) 0.0674(10) Uani 1 1 d . U . . .
C3 C 0.3203(3) 0.4014(3) 0.9243(4) 0.0674(13) Uani 1 1 d . U . . .
H3 H 0.284205 0.384631 0.917119 0.081 Uiso 1 1 calc R U . . .
N1 N 0.42617(19) 0.45358(18) 0.9435(3) 0.0578(9) Uani 1 1 d . U . . .
C1 C 0.3818(3) 0.4618(2) 1.0018(4) 0.0640(12) Uani 1 1 d . U . . .
H1 H 0.387713 0.485987 1.050314 0.077 Uiso 1 1 calc R U . . .
N4 N 0.30621(19) 0.57385(16) 0.3578(3) 0.0529(8) Uani 1 1 d . U . . .
H4 H 0.283350 0.546250 0.363073 0.063 Uiso 1 1 calc R U . . .
O4 O 0.4241(2) 0.52005(19) 0.2831(4) 0.0789(11) Uani 1 1 d . U . . .
N5 N 0.47256(19) 0.7130(2) 0.5037(3) 0.0633(10) Uani 1 1 d . U . . .
O5 O 0.34075(17) 0.52211(15) 0.2025(2) 0.0602(8) Uani 1 1 d . U . . .
N6 N 0.31403(19) 0.62818(16) 0.7780(3) 0.0536(9) Uani 1 1 d . U . . .
H6 H 0.298429 0.643593 0.730581 0.064 Uiso 1 1 calc R U . . .
O6 O 0.37696(19) 0.62295(15) 0.4234(3) 0.0675(9) Uani 1 1 d . U . . .
O7 O 0.45312(19) 0.6619(2) 0.7739(3) 0.0772(11) Uani 1 1 d . U . . .
O8 O 0.37833(19) 0.71935(15) 0.7908(3) 0.0644(9) Uani 1 1 d . U . . .
O9 O 0.3618(2) 0.55705(16) 0.8332(3) 0.0795(13) Uani 1 1 d . U . . .
O10 O 0.500000 0.500000 1.0879(4) 0.0757(14) Uani 1 2 d S TU P A 2
O11 O 0.4474(2) 0.56620(19) 0.9472(5) 0.0995(17) Uani 1 1 d . U . B 2
O13 O 0.39920(19) 0.2918(2) 0.5033(3) 0.0816(12) Uani 1 1 d . U . . .
O14 O 0.4560(2) 0.3898(2) 0.5057(4) 0.0903(13) Uani 1 1 d . U . . .
O15 O 0.5269(2) 0.3548(3) 0.3420(4) 0.108(2) Uani 1 1 d . U . . .
O16 O 0.4612(2) 0.2544(2) 0.3345(4) 0.0903(14) Uani 1 1 d . U . . .
O1A O 0.2517(4) 0.1820(4) 0.3699(5) 0.147(3) Uani 1 1 d . U . . .
Cl3A Cl 0.1913(2) 0.5050(2) 0.8112(4) 0.203(2) Uani 1 1 d D U . . .
O1 O 0.3949(2) 0.3546(2) 0.7208(3) 0.0800(11) Uani 1 1 d . U . . .
C2 C 0.3297(3) 0.4380(3) 0.9959(4) 0.0756(15) Uani 1 1 d . U . . .
H2A H 0.300455 0.445717 1.038524 0.091 Uiso 1 1 calc R U . . .
C4 C 0.3662(2) 0.3901(2) 0.8631(3) 0.0575(11) Uani 1 1 d . U . . .
C5 C 0.4169(2) 0.4177(2) 0.8764(4) 0.0575(10) Uani 1 1 d . U . . .
H5 H 0.447475 0.410918 0.835513 0.069 Uiso 1 1 calc R U . . .
C6 C 0.3607(2) 0.3551(2) 0.7823(4) 0.0613(11) Uani 1 1 d . U . . .
C7 C 0.2579(4) 0.2509(3) 0.7352(5) 0.0819(16) Uani 1 1 d . U . . .
H7A H 0.259091 0.221052 0.691369 0.098 Uiso 1 1 calc R U . . .
H7B H 0.269794 0.237799 0.795588 0.098 Uiso 1 1 calc R U . . .
C8 C 0.2963(3) 0.2976(2) 0.7034(4) 0.0689(12) Uani 1 1 d . U . . .
H8 H 0.330308 0.285512 0.667747 0.083 Uiso 1 1 calc R U . . .
C9 C 0.2544(3) 0.3344(2) 0.6465(4) 0.0624(11) Uani 1 1 d . U . . .
H9 H 0.253391 0.321377 0.582390 0.075 Uiso 1 1 calc R U . . .
C10 C 0.1957(3) 0.3243(3) 0.6904(4) 0.0696(13) Uani 1 1 d . U . . .
C11 C 0.1985(3) 0.2756(3) 0.7389(4) 0.0786(15) Uani 1 1 d . U . . .
C12 C 0.1486(4) 0.2583(3) 0.7830(5) 0.0890(19) Uani 1 1 d . U . . .
H12 H 0.148652 0.226060 0.816502 0.107 Uiso 1 1 calc R U . . .
C13 C 0.0995(4) 0.2885(4) 0.7773(6) 0.104(2) Uani 1 1 d . U . . .
H13 H 0.065690 0.276154 0.806156 0.125 Uiso 1 1 calc R U . . .
C14 C 0.0979(4) 0.3366(5) 0.7306(8) 0.113(2) Uani 1 1 d . U . . .
H14 H 0.063999 0.357405 0.730390 0.135 Uiso 1 1 calc R U . . .
C15 C 0.1463(3) 0.3543(4) 0.6841(6) 0.0934(19) Uani 1 1 d . U . . .
H15 H 0.145324 0.385952 0.649048 0.112 Uiso 1 1 calc R U . . .
C16 C 0.3079(2) 0.41132(19) 0.5881(3) 0.0517(9) Uani 1 1 d . U . . .
C17 C 0.3540(2) 0.3338(3) 0.3063(4) 0.0676(13) Uani 1 1 d . U . . .
H17 H 0.349240 0.296885 0.318054 0.081 Uiso 1 1 calc R U . . .
C18 C 0.3106(3) 0.3607(3) 0.2611(5) 0.0729(14) Uani 1 1 d . U . . .
H18 H 0.276737 0.342650 0.243230 0.087 Uiso 1 1 calc R U . . .
C19 C 0.3179(3) 0.4157(3) 0.2422(4) 0.0690(13) Uani 1 1 d . U . . .
H19 H 0.288460 0.435427 0.213001 0.083 Uiso 1 1 calc R U . . .
C20 C 0.3691(2) 0.4403(2) 0.2672(3) 0.0591(11) Uani 1 1 d . U . . .
C21 C 0.4101(2) 0.4102(2) 0.3135(4) 0.0594(11) Uani 1 1 d . U . . .
H21 H 0.444697 0.427183 0.331028 0.071 Uiso 1 1 calc R U . . .
C22 C 0.3808(2) 0.4974(3) 0.2526(3) 0.0623(11) Uani 1 1 d . U . . .
C23 C 0.3052(2) 0.6043(2) 0.2737(3) 0.0578(11) Uani 1 1 d . U . . .
H23 H 0.318014 0.641492 0.286587 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3443(3) 0.5799(2) 0.1965(3) 0.0630(12) Uani 1 1 d . U . . .
H24 H 0.384657 0.593046 0.200108 0.076 Uiso 1 1 calc R U . . .
C25 C 0.3148(3) 0.5964(3) 0.1076(4) 0.0745(15) Uani 1 1 d . U . . .
H25A H 0.330962 0.630166 0.084270 0.089 Uiso 1 1 calc R U . . .
H25B H 0.319386 0.568491 0.060730 0.089 Uiso 1 1 calc R U . . .
C26 C 0.2521(3) 0.6032(3) 0.1331(4) 0.0741(14) Uani 1 1 d . U . . .
C27 C 0.2466(3) 0.6062(2) 0.2278(4) 0.0698(13) Uani 1 1 d . U . . .
C28 C 0.1941(3) 0.6137(4) 0.2678(6) 0.0919(19) Uani 1 1 d . U . . .
H28 H 0.190751 0.617949 0.331606 0.110 Uiso 1 1 calc R U . . .
C29 C 0.1439(5) 0.6150(5) 0.2100(8) 0.122(3) Uani 1 1 d . U . . .
H29 H 0.106418 0.615457 0.234839 0.146 Uiso 1 1 calc R U . . .
C30 C 0.1528(4) 0.6157(5) 0.1181(7) 0.119(3) Uani 1 1 d . U . . .
H30 H 0.121107 0.621597 0.079143 0.142 Uiso 1 1 calc R U . . .
C31 C 0.2057(4) 0.6081(4) 0.0804(6) 0.101(2) Uani 1 1 d . U . . .
H31 H 0.209492 0.606350 0.016324 0.121 Uiso 1 1 calc R U . . .
C32 C 0.3403(2) 0.58609(18) 0.4271(3) 0.0503(9) Uani 1 1 d . U . . .
C33 C 0.4298(3) 0.7412(3) 0.4665(4) 0.0761(15) Uani 1 1 d . U . . .
H33 H 0.430914 0.748424 0.403293 0.091 Uiso 1 1 calc R U . . .
C34 C 0.3837(3) 0.7602(3) 0.5169(5) 0.0836(17) Uani 1 1 d . U . . .
H34 H 0.355448 0.782223 0.489823 0.100 Uiso 1 1 calc R U . . .
C35 C 0.3801(3) 0.7462(3) 0.6079(5) 0.0748(14) Uani 1 1 d . U . . .
H35 H 0.348104 0.756691 0.643288 0.090 Uiso 1 1 calc R U . . .
C36 C 0.4238(3) 0.7168(2) 0.6463(4) 0.0645(12) Uani 1 1 d . U . . .
C37 C 0.4687(2) 0.6998(2) 0.5919(3) 0.0557(10) Uani 1 1 d . U . . .
H37 H 0.497656 0.678040 0.617802 0.067 Uiso 1 1 calc R U . . .
C38 C 0.4205(2) 0.6963(2) 0.7435(4) 0.0624(12) Uani 1 1 d . U . . .
C39 C 0.3141(2) 0.6562(2) 0.8642(3) 0.0577(11) Uani 1 1 d . U . . .
H39 H 0.314771 0.629256 0.914119 0.069 Uiso 1 1 calc R U . . .
C40 C 0.3645(3) 0.6953(2) 0.8788(3) 0.0644(12) Uani 1 1 d . U . . .
H40 H 0.398459 0.677155 0.906294 0.077 Uiso 1 1 calc R U . . .
C41 C 0.3424(4) 0.7408(3) 0.9388(5) 0.0845(17) Uani 1 1 d . U . . .
H41A H 0.358531 0.775423 0.919370 0.101 Uiso 1 1 calc R U . . .
H41B H 0.352183 0.734684 1.003313 0.101 Uiso 1 1 calc R U . . .
C42 C 0.2768(4) 0.7389(3) 0.9237(4) 0.0829(16) Uani 1 1 d . U . . .
C43 C 0.2607(3) 0.6923(2) 0.8775(3) 0.0659(12) Uani 1 1 d . U . . .
C44 C 0.2038(3) 0.6824(4) 0.8546(5) 0.0897(18) Uani 1 1 d . U . . .
H44 H 0.193098 0.650757 0.823882 0.108 Uiso 1 1 calc R U . . .
C45 C 0.1632(4) 0.7206(5) 0.8784(7) 0.114(2) Uani 1 1 d . U . . .
H45 H 0.124148 0.715091 0.863514 0.137 Uiso 1 1 calc R U . . .
C46 C 0.1793(6) 0.7662(5) 0.9230(8) 0.127(3) Uani 1 1 d . U . . .
H46 H 0.150815 0.791547 0.938925 0.153 Uiso 1 1 calc R U . . .
C47 C 0.2370(5) 0.7765(4) 0.9461(6) 0.115(3) Uani 1 1 d . U . . .
H47 H 0.247699 0.808445 0.976067 0.137 Uiso 1 1 calc R U . . .
C48 C 0.3369(2) 0.5797(2) 0.7684(3) 0.0541(10) Uani 1 1 d . U . . .
C49 C 0.3325(2) 0.55335(19) 0.6783(3) 0.0498(9) Uani 1 1 d . U . . .
C50 C 0.3381(2) 0.58091(18) 0.5952(3) 0.0498(9) Uani 1 1 d . U . . .
H50 H 0.344783 0.618188 0.595764 0.060 Uiso 1 1 calc R U . . .
C51 C 0.3339(2) 0.55446(18) 0.5126(3) 0.0472(9) Uani 1 1 d . U . . .
C52 C 0.32508(19) 0.49924(19) 0.5120(3) 0.0486(9) Uani 1 1 d . U . . .
H52 H 0.323359 0.480824 0.455815 0.058 Uiso 1 1 calc R U . . .
C53 C 0.3187(2) 0.47078(18) 0.5937(3) 0.0503(9) Uani 1 1 d . U . . .
C54 C 0.3229(2) 0.49689(18) 0.6765(3) 0.0488(9) Uani 1 1 d . U . . .
H54 H 0.319469 0.477532 0.731546 0.059 Uiso 1 1 calc R U . . .
Cl1A Cl 0.27617(9) 0.20160(9) 0.44826(13) 0.0960(6) Uani 1 1 d . U . . .
O2A O 0.3348(4) 0.1985(4) 0.4517(11) 0.197(5) Uani 1 1 d . U . . .
O3A O 0.2473(7) 0.1726(6) 0.5175(6) 0.207(5) Uani 1 1 d . U . . .
O4A O 0.2644(3) 0.2557(3) 0.4577(7) 0.142(3) Uani 1 1 d . U . . .
Cl2A Cl 0.49705(8) 0.33956(6) 0.10259(9) 0.0734(4) Uani 1 1 d . U . C 1
O5A O 0.5019(3) 0.3883(2) 0.1543(4) 0.1071(17) Uani 1 1 d . U . C 1
O6A O 0.4924(5) 0.3430(3) 0.0105(4) 0.143(3) Uani 1 1 d . U . C 1
O7A O 0.4740(4) 0.2947(3) 0.1492(4) 0.122(2) Uani 1 1 d . U . C 1
O8A O 0.5603(4) 0.3261(5) 0.1064(9) 0.182(4) Uani 1 1 d . U . C 1
O9A O 0.2179(3) 0.4515(3) 0.7975(6) 0.128(2) Uani 1 1 d D U . . .
O10A O 0.1899(9) 0.5334(10) 0.7192(12) 0.316(8) Uani 1 1 d D U . . .
O11A O 0.1359(6) 0.4923(8) 0.8509(13) 0.286(7) Uani 1 1 d D U . . .
O12A O 0.2276(10) 0.5251(9) 0.8894(14) 0.328(8) Uani 1 1 d D U . . .
C1B C 0.500000 0.500000 0.7157(8) 0.157(5) Uani 1 2 d DS TU P . .
O1B O 0.500000 0.500000 0.8027(5) 0.160(4) Uani 1 2 d DS TU P A .
C2B C 0.4906(6) 0.5575(4) 0.6823(7) 0.128(3) Uani 1 1 d D U . . .
H2BA H 0.521662 0.567472 0.640931 0.193 Uiso 1 1 calc R U . . .
H2BB H 0.490355 0.581738 0.734350 0.193 Uiso 1 1 calc R U . . .
H2BC H 0.453953 0.559818 0.650352 0.193 Uiso 1 1 calc R U . . .
O2B O 0.500000 0.500000 0.4536(12) 0.260(13) 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 0.0064 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
O15 Ni1 O13 175.2(3) . . ?
O15 Ni1 O16 91.2(3) . . ?
O13 Ni1 O16 93.5(2) . . ?
O15 Ni1 N5 89.3(2) . 2_665 ?
O13 Ni1 N5 91.45(17) . 2_665 ?
O16 Ni1 N5 93.35(19) . 2_665 ?
O15 Ni1 N3 87.91(19) . . ?
O13 Ni1 N3 91.11(18) . . ?
O16 Ni1 N3 88.85(18) . . ?
N5 Ni1 N3 176.52(19) 2_665 . ?
O15 Ni1 O14 92.8(3) . . ?
O13 Ni1 O14 82.5(2) . . ?
O16 Ni1 O14 173.4(2) . . ?
N5 Ni1 O14 92.0(2) 2_665 . ?
N3 Ni1 O14 85.98(19) . . ?
O11 Ni2 O11 179.4(4) 2_665 . ?
O11 Ni2 N1 92.40(19) 2_665 . ?
O11 Ni2 N1 87.61(19) . . ?
N1 Ni2 N1 177.7(2) . 2_665 ?
O11 Ni2 O10 89.68(19) 2_665 . ?
O11 Ni2 O10 89.68(19) . . ?
N1 Ni2 O10 91.16(12) . . ?
N1 Ni2 O10 91.16(12) 2_665 . ?
O11 Ni2 O1B 90.32(19) 2_665 . ?
O11 Ni2 O1B 90.32(19) . . ?
N1 Ni2 O1B 88.84(12) . . ?
N1 Ni2 O1B 88.84(12) 2_665 . ?
O10 Ni2 O1B 180.0 . . ?
C16 N2 C9 123.5(5) . . ?
C6 O2 C8 116.9(4) . . ?
C21 N3 C17 117.5(5) . . ?
C21 N3 Ni1 119.2(4) . . ?
C17 N3 Ni1 123.0(4) . . ?
C2 C3 C4 118.8(5) . . ?
C5 N1 C1 116.1(5) . . ?
C5 N1 Ni2 121.3(4) . . ?
C1 N1 Ni2 122.2(4) . . ?
C2 C1 N1 125.1(5) . . ?
C32 N4 C23 122.8(4) . . ?
C33 N5 C37 118.4(5) . . ?
C33 N5 Ni1 119.6(4) . 2_665 ?
C37 N5 Ni1 121.1(4) . 2_665 ?
C22 O5 C24 117.0(5) . . ?
C48 N6 C39 122.3(4) . . ?
C38 O8 C40 116.4(4) . . ?
O11A Cl3A O9A 103.1(9) . . ?
O11A Cl3A O12A 105.3(13) . . ?
O9A Cl3A O12A 99.6(10) . . ?
O11A Cl3A O10A 116.1(11) . . ?
O9A Cl3A O10A 108.0(10) . . ?
O12A Cl3A O10A 121.9(16) . . ?
C1 C2 C3 118.2(6) . . ?
C5 C4 C3 117.0(5) . . ?
C5 C4 C6 118.9(5) . . ?
C3 C4 C6 123.9(5) . . ?
N1 C5 C4 124.8(5) . . ?
O1 C6 O2 124.8(5) . . ?
O1 C6 C4 123.4(5) . . ?
O2 C6 C4 111.8(5) . . ?
C11 C7 C8 103.4(6) . . ?
O2 C8 C7 105.3(5) . . ?
O2 C8 C9 108.1(5) . . ?
C7 C8 C9 104.0(5) . . ?
N2 C9 C10 113.5(5) . . ?
N2 C9 C8 113.0(5) . . ?
C10 C9 C8 103.4(5) . . ?
C15 C10 C11 122.9(6) . . ?
C15 C10 C9 128.8(6) . . ?
C11 C10 C9 108.2(6) . . ?
C12 C11 C10 117.5(8) . . ?
C12 C11 C7 130.4(7) . . ?
C10 C11 C7 112.1(6) . . ?
C13 C12 C11 119.5(8) . . ?
C12 C13 C14 122.0(8) . . ?
C13 C14 C15 119.9(10) . . ?
C10 C15 C14 118.1(9) . . ?
O3 C16 N2 122.6(5) . . ?
O3 C16 C53 120.0(4) . . ?
N2 C16 C53 117.4(4) . . ?
N3 C17 C18 122.9(6) . . ?
C17 C18 C19 118.8(6) . . ?
C20 C19 C18 118.7(6) . . ?
C19 C20 C21 118.6(6) . . ?
C19 C20 C22 123.3(5) . . ?
C21 C20 C22 118.0(5) . . ?
N3 C21 C20 123.5(5) . . ?
O4 C22 O5 123.6(6) . . ?
O4 C22 C20 122.8(5) . . ?
O5 C22 C20 113.6(5) . . ?
N4 C23 C27 114.2(5) . . ?
N4 C23 C24 113.5(4) . . ?
C27 C23 C24 102.2(4) . . ?
O5 C24 C25 107.1(5) . . ?
O5 C24 C23 108.0(4) . . ?
C25 C24 C23 104.4(5) . . ?
C26 C25 C24 104.5(5) . . ?
C31 C26 C27 119.9(7) . . ?
C31 C26 C25 130.2(7) . . ?
C27 C26 C25 109.8(6) . . ?
C28 C27 C26 121.0(6) . . ?
C28 C27 C23 127.8(6) . . ?
C26 C27 C23 111.0(6) . . ?
C27 C28 C29 118.2(8) . . ?
C30 C29 C28 117.3(10) . . ?
C31 C30 C29 122.5(8) . . ?
C26 C31 C30 120.5(8) . . ?
O6 C32 N4 122.8(4) . . ?
O6 C32 C51 119.6(4) . . ?
N4 C32 C51 117.6(4) . . ?
N5 C33 C34 122.6(6) . . ?
C35 C34 C33 118.4(6) . . ?
C36 C35 C34 119.1(6) . . ?
C35 C36 C37 119.1(5) . . ?
C35 C36 C38 121.9(5) . . ?
C37 C36 C38 118.6(5) . . ?
N5 C37 C36 122.2(5) . . ?
O7 C38 O8 124.5(5) . . ?
O7 C38 C36 123.0(5) . . ?
O8 C38 C36 112.4(5) . . ?
N6 C39 C40 115.4(4) . . ?
N6 C39 C43 113.1(4) . . ?
C40 C39 C43 102.9(4) . . ?
O8 C40 C41 106.0(5) . . ?
O8 C40 C39 107.8(4) . . ?
C41 C40 C39 107.2(5) . . ?
C40 C41 C42 103.1(6) . . ?
C47 C42 C43 120.7(9) . . ?
C47 C42 C41 128.2(8) . . ?
C43 C42 C41 111.1(5) . . ?
C44 C43 C42 121.4(6) . . ?
C44 C43 C39 129.1(6) . . ?
C42 C43 C39 109.4(6) . . ?
C43 C44 C45 117.8(9) . . ?
C46 C45 C44 120.6(11) . . ?
C45 C46 C47 121.8(9) . . ?
C42 C47 C46 117.7(10) . . ?
O9 C48 N6 121.2(4) . . ?
O9 C48 C49 120.6(4) . . ?
N6 C48 C49 118.2(4) . . ?
C50 C49 C54 118.8(4) . . ?
C50 C49 C48 123.4(4) . . ?
C54 C49 C48 117.8(4) . . ?
C51 C50 C49 121.2(4) . . ?
C50 C51 C52 119.3(4) . . ?
C50 C51 C32 118.4(4) . . ?
C52 C51 C32 122.3(4) . . ?
C51 C52 C53 120.8(4) . . ?
C54 C53 C52 120.3(4) . . ?
C54 C53 C16 121.6(4) . . ?
C52 C53 C16 118.1(4) . . ?
C53 C54 C49 119.6(4) . . ?
O2A Cl1A O1A 115.1(8) . . ?
O2A Cl1A O4A 104.4(5) . . ?
O1A Cl1A O4A 110.5(6) . . ?
O2A Cl1A O3A 114.6(10) . . ?
O1A Cl1A O3A 102.8(6) . . ?
O4A Cl1A O3A 109.6(8) . . ?
O6A Cl2A O7A 120.0(4) . . ?
O6A Cl2A O5A 118.5(4) . . ?
O7A Cl2A O5A 116.4(4) . . ?
O6A Cl2A O8A 97.4(7) . . ?
O7A Cl2A O8A 100.0(6) . . ?
O5A Cl2A O8A 95.3(6) . . ?
O1B C1B C2B 108.6(6) . . ?
O1B C1B C2B 108.6(6) . 2_665 ?
C2B C1B C2B 142.8(12) . 2_665 ?
C1B O1B Ni2 180.0 . . ?
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
Ni1 O15 2.037(5) . ?
Ni1 O13 2.057(4) . ?
Ni1 O16 2.058(5) . ?
Ni1 N5 2.090(5) 2_665 ?
Ni1 N3 2.094(5) . ?
Ni1 O14 2.143(5) . ?
Ni2 O11 2.047(5) 2_665 ?
Ni2 O11 2.047(5) . ?
Ni2 N1 2.062(5) . ?
Ni2 N1 2.062(5) 2_665 ?
Ni2 O10 2.065(5) . ?
Ni2 O1B 2.098(8) . ?
N2 C16 1.309(7) . ?
N2 C9 1.453(7) . ?
O2 C6 1.349(7) . ?
O2 C8 1.425(7) . ?
N3 C21 1.343(7) . ?
N3 C17 1.353(7) . ?
O3 C16 1.249(6) . ?
C3 C2 1.402(9) . ?
C3 C4 1.416(8) . ?
N1 C5 1.342(7) . ?
N1 C1 1.348(7) . ?
C1 C2 1.344(9) . ?
N4 C32 1.318(6) . ?
N4 C23 1.442(6) . ?
O4 C22 1.233(8) . ?
N5 C33 1.329(8) . ?
N5 C37 1.332(7) . ?
O5 C22 1.330(7) . ?
O5 C24 1.443(7) . ?
N6 C48 1.325(6) . ?
N6 C39 1.438(6) . ?
O6 C32 1.250(6) . ?
O7 C38 1.225(7) . ?
O8 C38 1.326(7) . ?
O8 C40 1.452(7) . ?
O9 C48 1.242(6) . ?
O1A Cl1A 1.366(6) . ?
Cl3A O11A 1.441(11) . ?
Cl3A O9A 1.481(8) . ?
Cl3A O12A 1.504(12) . ?
Cl3A O10A 1.517(11) . ?
O1 C6 1.196(7) . ?
C4 C5 1.372(8) . ?
C4 C6 1.472(8) . ?
C7 C11 1.506(12) . ?
C7 C8 1.535(8) . ?
C8 C9 1.571(9) . ?
C9 C10 1.522(8) . ?
C10 C15 1.367(12) . ?
C10 C11 1.404(10) . ?
C11 C12 1.390(10) . ?
C12 C13 1.364(14) . ?
C13 C14 1.377(16) . ?
C14 C15 1.380(12) . ?
C16 C53 1.502(7) . ?
C17 C18 1.374(9) . ?
C18 C19 1.407(10) . ?
C19 C20 1.383(9) . ?
C20 C21 1.384(8) . ?
C20 C22 1.462(9) . ?
C23 C27 1.512(8) . ?
C23 C24 1.568(7) . ?
C24 C25 1.522(8) . ?
C25 C26 1.509(10) . ?
C26 C31 1.327(10) . ?
C26 C27 1.388(9) . ?
C27 C28 1.362(10) . ?
C28 C29 1.435(13) . ?
C29 C30 1.358(15) . ?
C30 C31 1.353(14) . ?
C32 C51 1.483(6) . ?
C33 C34 1.379(9) . ?
C34 C35 1.376(10) . ?
C35 C36 1.368(8) . ?
C36 C37 1.373(8) . ?
C36 C38 1.508(8) . ?
C39 C40 1.533(9) . ?
C39 C43 1.539(8) . ?
C40 C41 1.520(8) . ?
C41 C42 1.535(12) . ?
C42 C47 1.353(11) . ?
C42 C43 1.392(10) . ?
C43 C44 1.380(11) . ?
C44 C45 1.381(12) . ?
C45 C46 1.359(18) . ?
C46 C47 1.401(18) . ?
C48 C49 1.473(6) . ?
C49 C50 1.399(7) . ?
C49 C54 1.422(7) . ?
C50 C51 1.376(7) . ?
C51 C52 1.389(7) . ?
C52 C53 1.394(6) . ?
C53 C54 1.376(6) . ?
Cl1A O2A 1.361(9) . ?
Cl1A O4A 1.380(8) . ?
Cl1A O3A 1.409(10) . ?
Cl2A O6A 1.351(6) . ?
Cl2A O7A 1.411(7) . ?
Cl2A O5A 1.433(6) . ?
Cl2A O8A 1.503(10) . ?
C1B O1B 1.269(12) . ?
C1B C2B 1.526(9) . ?
C1B C2B 1.526(9) 2_665 ?
