#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:57:23 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716025.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_7716025
loop_
_publ_author_name
'Han, Jihun'
'Back, Hyo Jeong'
'Hossain, Mohammad M.'
'Jung, Ok-Sang'
'Lee, Young-A'
_publ_section_title
;
 Self-assembly of Ni(II) with a chiral ligand pair vs. mixture of
 the chiral ligand pair: structural features and recognition ability of
 Ni₂L₄ cages.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8934
_journal_page_last               8939
_journal_paper_doi               10.1039/d4dt00762j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C102 H110 Cl4 N12 Ni2 O23'
_chemical_formula_weight         2131.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-13 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.854(3)
_cell_length_b                   26.201(5)
_cell_length_c                   26.589(5)
_cell_measurement_reflns_used    312054
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      33.425
_cell_measurement_theta_min      0.372
_cell_volume                     10348(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_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.650
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            159176
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        22.955
_diffrn_reflns_theta_max         33.410
_diffrn_reflns_theta_min         0.998
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       plate
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.296
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Flack x determined using 11859 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         44338
_refine_ls_number_restraints     985
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1258P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1926
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.840
_reflns_number_gt                30528
_reflns_number_total             44338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00762j2.cif
_cod_data_source_block           rs-L
_cod_depositor_comments
'Adding full bibliography for 7716023--7716025.cif.'
_cod_original_cell_volume        10348(4)
_cod_database_code               7716025
_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   0.965
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
Cl1 Cl 0.63432(7) 0.54114(4) 0.27834(4) 0.0419(2) Uani 1 1 d . U . . .
O1 O 0.5495(2) 0.50598(10) 0.43482(9) 0.0355(6) Uani 1 1 d . U . . .
Ni1 Ni 0.58826(3) 0.52108(2) 0.36206(2) 0.02353(8) Uani 1 1 d . U . . .
O2 O 0.4591(2) 0.48301(10) 0.56279(10) 0.0340(5) Uani 1 1 d . U . . .
Cl2 Cl 0.36771(7) 0.44935(4) 0.71953(4) 0.0409(2) Uani 1 1 d . U . . .
Ni2 Ni 0.41474(3) 0.46772(2) 0.63621(2) 0.02538(8) Uani 1 1 d . U . . .
Cl3 Cl 0.50596(9) 0.58520(3) 0.51701(4) 0.0427(2) Uani 1 1 d . U . . .
Cl4 Cl 0.50577(6) 0.40373(3) 0.48369(3) 0.03349(17) Uani 1 1 d . U . . .
C4A C 0.6072(3) 0.37215(18) 0.29130(18) 0.0478(10) Uani 1 1 d D U . . .
H4A H 0.588974 0.359178 0.259943 0.057 Uiso 1 1 calc R U . . .
C5A C 0.6502(3) 0.34161(16) 0.32220(18) 0.0458(10) Uani 1 1 d . U . . .
H5A H 0.662092 0.307436 0.313732 0.055 Uiso 1 1 calc R U . . .
C6A C 0.6774(3) 0.36205(13) 0.36799(14) 0.0313(6) Uani 1 1 d . U . . .
C7A C 0.7338(3) 0.33022(14) 0.40243(16) 0.0365(7) Uani 1 1 d . U . . .
O8A O 0.7705(3) 0.29175(14) 0.39004(14) 0.0585(10) Uani 1 1 d . U . . .
O9A O 0.7412(2) 0.35174(11) 0.44749(11) 0.0359(6) Uani 1 1 d . U . . .
C10A C 0.5331(2) 0.37860(12) 0.60635(12) 0.0258(5) Uani 1 1 d . U . . .
H10A H 0.571644 0.405170 0.596287 0.031 Uiso 1 1 calc R U . . .
N11A N 0.4535(2) 0.39060(11) 0.62683(11) 0.0281(5) Uani 1 1 d . U . . .
C12A C 0.3981(3) 0.35216(15) 0.64029(17) 0.0377(7) Uani 1 1 d . U . . .
H12A H 0.342146 0.360236 0.654804 0.045 Uiso 1 1 calc R U . . .
C13A C 0.4204(3) 0.30104(15) 0.63357(18) 0.0455(9) Uani 1 1 d . U . . .
H13A H 0.379898 0.275070 0.642703 0.055 Uiso 1 1 calc R U . . .
C14A C 0.5030(3) 0.28937(14) 0.61326(17) 0.0406(8) Uani 1 1 d . U . . .
H14A H 0.519968 0.255113 0.608798 0.049 Uiso 1 1 calc R U . . .
C15A C 0.5612(3) 0.32842(12) 0.59935(13) 0.0290(6) Uani 1 1 d . U . . .
C16A C 0.6545(3) 0.31735(13) 0.58228(14) 0.0321(7) Uani 1 1 d . U . . .
O17A O 0.6984(2) 0.28375(12) 0.60238(13) 0.0483(8) Uani 1 1 d . U . . .
N18A N 0.6873(2) 0.34848(13) 0.54635(13) 0.0368(7) Uani 1 1 d D U . . .
H2A H 0.655(4) 0.3689(19) 0.5289(19) 0.055 Uiso 1 1 d D U . . .
C19A C 0.7821(3) 0.34942(16) 0.53417(15) 0.0364(7) Uani 1 1 d . U . . .
H19A H 0.813892 0.327970 0.559174 0.044 Uiso 1 1 calc R U . . .
C20A C 0.8071(3) 0.32957(16) 0.48156(15) 0.0375(8) Uani 1 1 d . U . . .
H20A H 0.809015 0.291848 0.479770 0.045 Uiso 1 1 calc R U . . .
C21A C 0.8990(3) 0.35447(19) 0.47099(18) 0.0459(10) Uani 1 1 d . U . . .
H21A H 0.948496 0.333268 0.483593 0.055 Uiso 1 1 calc R U . . .
H21B H 0.907638 0.360510 0.434940 0.055 Uiso 1 1 calc R U . . .
C22A C 0.8927(3) 0.40395(19) 0.49956(18) 0.0449(9) Uani 1 1 d . U . . .
C23A C 0.8242(3) 0.40133(17) 0.53524(17) 0.0414(8) Uani 1 1 d . U . . .
C24A C 0.8056(4) 0.4423(2) 0.5667(2) 0.0513(11) Uani 1 1 d . U . . .
H24A H 0.759743 0.440289 0.591009 0.062 Uiso 1 1 calc R U . . .
C25A C 0.8567(5) 0.4864(2) 0.5613(3) 0.0692(16) Uani 1 1 d . U . . .
H25A H 0.843607 0.515143 0.581183 0.083 Uiso 1 1 calc R U . . .
C26A C 0.9263(4) 0.4887(2) 0.5271(3) 0.0659(15) Uani 1 1 d . U . . .
H26A H 0.962702 0.518006 0.525782 0.079 Uiso 1 1 calc R U . . .
C27A C 0.9436(4) 0.4481(2) 0.4943(2) 0.0589(13) Uani 1 1 d . U . . .
H27A H 0.988370 0.450654 0.469492 0.071 Uiso 1 1 calc R U . . .
C1B C 0.7396(2) 0.55694(13) 0.42874(14) 0.0298(6) Uani 1 1 d . U . . .
H1B H 0.690956 0.567839 0.448675 0.036 Uiso 1 1 calc R U . . .
N2B N 0.7220(2) 0.52908(11) 0.38780(12) 0.0302(5) Uani 1 1 d . U . . .
N2C N 0.5662(2) 0.60045(11) 0.37473(12) 0.0297(6) Uani 1 1 d . U . . .
C3C C 0.6280(3) 0.63509(14) 0.36026(18) 0.0402(8) Uani 1 1 d . U . . .
H3C H 0.682347 0.623433 0.346238 0.048 Uiso 1 1 calc R U . . .
C4C C 0.6148(3) 0.68713(16) 0.3652(2) 0.0476(10) Uani 1 1 d D U . . .
H4C H 0.660266 0.710428 0.356369 0.057 Uiso 1 1 calc R U . . .
C5C C 0.5334(3) 0.70377(14) 0.38330(19) 0.0462(10) Uani 1 1 d . U . . .
H5C H 0.522230 0.738964 0.386151 0.055 Uiso 1 1 calc DR U . . .
C6C C 0.4684(3) 0.66970(13) 0.39724(15) 0.0334(7) Uani 1 1 d . U . . .
C7C C 0.3789(3) 0.68818(14) 0.41490(15) 0.0345(7) Uani 1 1 d . U . . .
O8C O 0.3604(3) 0.73273(12) 0.41908(15) 0.0532(8) Uani 1 1 d . U . . .
O9C O 0.3225(2) 0.64997(10) 0.42284(12) 0.0385(6) Uani 1 1 d . U . . .
C10C C 0.3347(2) 0.56789(13) 0.60401(13) 0.0298(6) Uani 1 1 d . U . . .
H10C H 0.321115 0.548461 0.575274 0.036 Uiso 1 1 calc DR U . . .
N11C N 0.3756(2) 0.54481(12) 0.64261(11) 0.0309(6) Uani 1 1 d . U . . .
C12C C 0.3952(3) 0.57277(16) 0.68295(15) 0.0382(8) Uani 1 1 d . U . . .
H12C H 0.424836 0.557465 0.710291 0.046 Uiso 1 1 calc R U . . .
C13C C 0.3725(3) 0.62438(18) 0.68537(18) 0.0453(9) Uani 1 1 d . U . . .
H13C H 0.384744 0.642879 0.714877 0.054 Uiso 1 1 calc DR U . . .
C14C C 0.3330(3) 0.64835(15) 0.64587(16) 0.0390(8) Uani 1 1 d . U . . .
H14C H 0.320702 0.683535 0.646748 0.047 Uiso 1 1 calc R U . . .
C15C C 0.3114(2) 0.61916(14) 0.60436(13) 0.0307(6) Uani 1 1 d . U . . .
C16C C 0.2557(3) 0.64130(15) 0.56266(15) 0.0363(7) Uani 1 1 d . U . . .
O17C O 0.2035(3) 0.67594(13) 0.57047(12) 0.0482(8) Uani 1 1 d . U . . .
N18C N 0.2652(3) 0.61823(16) 0.51731(13) 0.0426(8) Uani 1 1 d D U . . .
H2C H 0.293(4) 0.5901(14) 0.5144(7) 0.064 Uiso 1 1 d D U . . .
C19C C 0.2004(3) 0.62569(16) 0.47743(14) 0.0371(8) Uani 1 1 d . U . . .
H19C H 0.144470 0.639272 0.492602 0.045 Uiso 1 1 calc R U . . .
C20C C 0.2297(3) 0.66248(15) 0.43520(16) 0.0375(8) Uani 1 1 d . U . . .
H20C H 0.222273 0.698748 0.444788 0.045 Uiso 1 1 calc R U . . .
C21C C 0.1707(3) 0.64762(19) 0.39028(18) 0.0468(10) Uani 1 1 d . U . . .
H21C H 0.112963 0.665711 0.390883 0.056 Uiso 1 1 calc R U . . .
H21D H 0.201197 0.654471 0.358304 0.056 Uiso 1 1 calc R U . . .
C22C C 0.1583(3) 0.59108(18) 0.39872(16) 0.0401(8) Uani 1 1 d . U . . .
C23C C 0.1767(3) 0.57812(17) 0.44853(16) 0.0388(8) Uani 1 1 d . U . . .
C24C C 0.1719(3) 0.52831(19) 0.4646(2) 0.0505(10) Uani 1 1 d . U . . .
H24C H 0.184100 0.520176 0.498375 0.061 Uiso 1 1 calc R U . . .
C25C C 0.1487(4) 0.4899(2) 0.4307(2) 0.0578(12) Uani 1 1 d . U . . .
H25C H 0.145721 0.455728 0.441211 0.069 Uiso 1 1 calc R U . . .
C26C C 0.1303(4) 0.5029(2) 0.3815(3) 0.0623(14) Uani 1 1 d . U . . .
H26C H 0.114771 0.476921 0.358809 0.075 Uiso 1 1 calc R U . . .
C27C C 0.1339(3) 0.5534(2) 0.3640(2) 0.0556(12) Uani 1 1 d . U . . .
H27C H 0.120458 0.561531 0.330392 0.067 Uiso 1 1 calc R U . . .
C1D C 0.4070(2) 0.46904(12) 0.35056(12) 0.0259(5) Uani 1 1 d . U . . .
H1D H 0.429300 0.447945 0.376285 0.031 Uiso 1 1 calc R U . . .
N2D N 0.45395(19) 0.51109(10) 0.33800(11) 0.0273(5) Uani 1 1 d . U . . .
C3D C 0.4181(3) 0.54219(13) 0.30335(14) 0.0330(6) Uani 1 1 d . U . . .
H3D H 0.449511 0.572120 0.294820 0.040 Uiso 1 1 calc R U . . .
C4D C 0.3377(3) 0.53239(16) 0.27968(16) 0.0395(8) Uani 1 1 d . U . . .
H4D H 0.314308 0.555633 0.256133 0.047 Uiso 1 1 calc R U . . .
C5D C 0.2922(3) 0.48861(15) 0.29074(15) 0.0365(7) Uani 1 1 d . U . . .
H5D H 0.238182 0.480690 0.274100 0.044 Uiso 1 1 calc R U . . .
C6D C 0.3273(2) 0.45558(13) 0.32726(13) 0.0295(6) Uani 1 1 d . U . . .
C7D C 0.2807(3) 0.40657(15) 0.33677(15) 0.0344(7) Uani 1 1 d . U . . .
O8D O 0.2175(3) 0.39192(15) 0.31211(15) 0.0599(10) Uani 1 1 d . U . . .
O9D O 0.3176(2) 0.38034(10) 0.37495(10) 0.0358(6) Uani 1 1 d . U . . .
C10D C 0.2903(2) 0.41895(14) 0.56132(14) 0.0323(7) Uani 1 1 d . U . . .
H10D H 0.345987 0.411760 0.546117 0.039 Uiso 1 1 calc R U . . .
N11D N 0.2903(2) 0.44746(12) 0.60311(12) 0.0317(6) Uani 1 1 d . U . . .
C12D C 0.2103(3) 0.45951(18) 0.62362(17) 0.0415(8) Uani 1 1 d . U . . .
H12D H 0.209025 0.480281 0.652435 0.050 Uiso 1 1 calc R U . . .
C13D C 0.1298(3) 0.4424(2) 0.6037(2) 0.0537(12) Uani 1 1 d . U . . .
H13D H 0.074745 0.451695 0.618496 0.064 Uiso 1 1 calc R U . . .
C14D C 0.1316(3) 0.4110(2) 0.56144(19) 0.0470(10) Uani 1 1 d . U . . .
H14D H 0.077802 0.397871 0.548113 0.056 Uiso 1 1 calc R U . . .
C15D C 0.2136(2) 0.39941(14) 0.53913(14) 0.0323(6) Uani 1 1 d . U . . .
C16D C 0.2139(3) 0.36383(15) 0.49522(16) 0.0357(7) Uani 1 1 d . U . . .
O17D O 0.1440(2) 0.34500(15) 0.47958(15) 0.0557(9) Uani 1 1 d . U . . .
N18D N 0.2951(2) 0.35257(12) 0.47404(12) 0.0335(6) Uani 1 1 d D U . . .
H2D H 0.3473(19) 0.362(2) 0.484(2) 0.050 Uiso 1 1 d D U . . .
C19D C 0.3022(3) 0.31301(13) 0.43650(14) 0.0328(7) Uani 1 1 d . U . . .
H19D H 0.257880 0.286223 0.445203 0.039 Uiso 1 1 calc R U . . .
C20D C 0.2847(3) 0.32874(15) 0.38138(16) 0.0401(8) Uani 1 1 d . U . . .
H20D H 0.220081 0.326042 0.372664 0.048 Uiso 1 1 calc R U . . .
C21D C 0.3416(4) 0.29248(17) 0.35009(17) 0.0483(11) Uani 1 1 d . U . . .
H21E H 0.306235 0.262937 0.339146 0.058 Uiso 1 1 calc R U . . .
H21F H 0.366056 0.309788 0.320400 0.058 Uiso 1 1 calc R U . . .
C22D C 0.4165(4) 0.27633(16) 0.38548(19) 0.0470(10) Uani 1 1 d . U . . .
C23D C 0.3935(3) 0.28808(14) 0.43484(17) 0.0390(8) Uani 1 1 d . U . . .
C24D C 0.4503(4) 0.27596(16) 0.4749(2) 0.0509(11) Uani 1 1 d . U . . .
H24D H 0.435007 0.283911 0.508307 0.061 Uiso 1 1 calc R U . . .
C25D C 0.5307(5) 0.2516(2) 0.4631(4) 0.0740(19) Uani 1 1 d . U . . .
H25D H 0.570647 0.243263 0.489244 0.089 Uiso 1 1 calc R U . . .
C26D C 0.5529(5) 0.2398(2) 0.4171(4) 0.080(2) Uani 1 1 d . U . . .
H26D H 0.607329 0.222436 0.411220 0.096 Uiso 1 1 calc R U . . .
C27D C 0.4981(5) 0.2522(2) 0.3763(3) 0.0729(19) Uani 1 1 d . U . . .
H27D H 0.516038 0.244342 0.343322 0.087 Uiso 1 1 calc R U . . .
O1E O 0.6282(9) 0.6449(5) 0.1866(7) 0.240(7) Uani 1 1 d . U . . .
C2E C 0.5583(9) 0.6176(4) 0.1641(4) 0.114(3) Uani 1 1 d . U . . .
H2EA H 0.522099 0.640878 0.143484 0.137 Uiso 1 1 calc R U . . .
H2EB H 0.583833 0.591592 0.141758 0.137 Uiso 1 1 calc R U . . .
C3B C 0.7940(3) 0.51257(15) 0.36021(17) 0.0387(8) Uani 1 1 d . U . . .
H3B H 0.783991 0.492563 0.331400 0.046 Uiso 1 1 calc R U . . .
C4B C 0.8820(3) 0.52482(19) 0.3740(2) 0.0486(10) Uani 1 1 d D U . . .
H4B H 0.930218 0.513082 0.354195 0.058 Uiso 1 1 calc R U . . .
C5B C 0.8989(3) 0.55294(17) 0.41473(19) 0.0447(9) Uani 1 1 d . U . . .
H5B H 0.958247 0.560811 0.424172 0.054 Uiso 1 1 calc R U . . .
C6B C 0.8253(3) 0.57046(14) 0.44314(15) 0.0334(7) Uani 1 1 d . U . . .
C7B C 0.8419(3) 0.60631(15) 0.48555(16) 0.0380(8) Uani 1 1 d . U . . .
O8B O 0.9148(3) 0.61994(16) 0.49915(17) 0.0626(10) Uani 1 1 d . U . . .
O9B O 0.7642(2) 0.62275(12) 0.50521(13) 0.0440(7) Uani 1 1 d . U . . .
C10B C 0.5871(2) 0.52914(12) 0.64014(13) 0.0287(5) Uani 1 1 d . U . . .
H10B H 0.556138 0.549093 0.616384 0.034 Uiso 1 1 calc DR U . . .
N11B N 0.5451(2) 0.48797(11) 0.65970(11) 0.0283(5) Uani 1 1 d . U . . .
C12B C 0.5903(3) 0.46018(14) 0.69262(14) 0.0341(7) Uani 1 1 d D U . . .
H12B H 0.560729 0.432161 0.707295 0.041 Uiso 1 1 calc R U . . .
C13B C 0.6785(3) 0.46973(17) 0.70688(17) 0.0420(9) Uani 1 1 d . U . . .
H13B H 0.708910 0.447667 0.728965 0.050 Uiso 1 1 calc R U . . .
C14B C 0.7199(3) 0.51223(17) 0.68788(17) 0.0409(8) Uani 1 1 d . U . . .
H14B H 0.778831 0.520513 0.697808 0.049 Uiso 1 1 calc R U . . .
C15B C 0.6739(2) 0.54332(14) 0.65352(13) 0.0308(6) Uani 1 1 d . U . . .
C16B C 0.7160(3) 0.59266(15) 0.63679(16) 0.0367(7) Uani 1 1 d . U . . .
O17B O 0.7782(3) 0.61087(16) 0.66054(16) 0.0629(11) Uani 1 1 d . U . . .
N18B N 0.6809(3) 0.61461(12) 0.59602(13) 0.0372(7) Uani 1 1 d D U . . .
H2B H 0.639(3) 0.5980(19) 0.5825(9) 0.056 Uiso 1 1 d D U . . .
C19B C 0.7064(3) 0.66619(14) 0.58083(15) 0.0362(7) Uani 1 1 d . U . . .
H19B H 0.738452 0.682625 0.609187 0.043 Uiso 1 1 calc R U . . .
C20B C 0.7663(3) 0.67025(15) 0.53322(18) 0.0435(9) Uani 1 1 d . U . . .
H20B H 0.828851 0.679306 0.542434 0.052 Uiso 1 1 calc R U . . .
C21B C 0.7253(5) 0.7111(2) 0.4998(2) 0.0565(13) Uani 1 1 d . U . . .
H21G H 0.763478 0.741573 0.499077 0.068 Uiso 1 1 calc R U . . .
H21H H 0.717930 0.698428 0.465345 0.068 Uiso 1 1 calc R U . . .
C22B C 0.6354(4) 0.72293(17) 0.5230(2) 0.0524(12) Uani 1 1 d . U . . .
C23B C 0.6263(3) 0.69772(16) 0.5681(2) 0.0462(10) Uani 1 1 d . U . . .
C24B C 0.5476(5) 0.7039(3) 0.5968(3) 0.077(2) Uani 1 1 d . U . . .
H24B H 0.541120 0.687679 0.628112 0.093 Uiso 1 1 calc R U . . .
C25B C 0.4793(5) 0.7349(3) 0.5773(4) 0.098(3) Uani 1 1 d . U . . .
H25B H 0.424102 0.738678 0.594266 0.118 Uiso 1 1 calc R U . . .
C26B C 0.4955(6) 0.7596(2) 0.5327(4) 0.091(2) Uani 1 1 d . U . . .
H26B H 0.450473 0.781733 0.520854 0.109 Uiso 1 1 calc R U . . .
C27B C 0.5691(4) 0.7548(2) 0.5048(3) 0.0635(15) Uani 1 1 d . U . . .
H27B H 0.575704 0.772380 0.474218 0.076 Uiso 1 1 calc R U . . .
C1C C 0.4885(2) 0.61777(12) 0.39326(13) 0.0291(6) Uani 1 1 d . U . . .
H1C H 0.445320 0.593952 0.404116 0.035 Uiso 1 1 calc R U . . .
C3E C 0.5036(6) 0.5943(4) 0.1990(3) 0.103(3) Uani 1 1 d . U . . .
H3E1 H 0.513582 0.557742 0.198187 0.154 Uiso 1 1 calc R U . . .
H3E2 H 0.441085 0.601482 0.191049 0.154 Uiso 1 1 calc R U . . .
H3E3 H 0.517468 0.607311 0.232221 0.154 Uiso 1 1 calc R U . . .
O1F O 0.7402(9) 0.2131(5) 0.2040(4) 0.226(6) Uani 1 1 d D U . . .
C2F C 0.7654(7) 0.1982(7) 0.2528(5) 0.180(7) Uani 1 1 d D U . . .
H2FA H 0.790322 0.227280 0.271324 0.216 Uiso 1 1 calc R U . . .
H2FB H 0.811159 0.171262 0.251305 0.216 Uiso 1 1 calc R U . . .
C3F C 0.6832(7) 0.1791(3) 0.2778(3) 0.097(3) Uani 1 1 d D U . . .
H3FA H 0.657419 0.150706 0.258662 0.117 Uiso 1 1 calc R U . . .
H3FB H 0.697338 0.167096 0.311777 0.117 Uiso 1 1 calc R U . . .
O4F O 0.6205(6) 0.2207(3) 0.2800(3) 0.134(3) Uani 1 1 d D U . . .
C5F C 0.6000(8) 0.2316(6) 0.2311(3) 0.148(5) Uani 1 1 d D U . . .
H5FA H 0.550750 0.256440 0.230143 0.177 Uiso 1 1 calc R U . . .
H5FB H 0.579275 0.200397 0.214321 0.177 Uiso 1 1 calc R U . . .
C6F C 0.6750(8) 0.2514(4) 0.2049(4) 0.125(4) Uani 1 1 d D U . . .
H6FA H 0.657910 0.260997 0.170606 0.150 Uiso 1 1 calc R U . . .
H6FB H 0.698317 0.281797 0.222113 0.150 Uiso 1 1 calc R U . . .
O1G O 0.9948(5) 0.6397(3) 0.6336(3) 0.122(2) Uani 1 1 d D U . . .
C2G C 1.0387(5) 0.6640(3) 0.6702(2) 0.144(5) Uani 1 1 d D U . . .
H2GA H 0.993685 0.673066 0.695659 0.173 Uiso 1 1 calc R U . . .
H2GB H 1.060509 0.696110 0.655866 0.173 Uiso 1 1 calc R U . . .
C3G C 1.1086(6) 0.6429(4) 0.6950(3) 0.121(4) Uani 1 1 d D U . . .
H3GA H 1.101729 0.650056 0.731017 0.145 Uiso 1 1 calc R U . . .
H3GB H 1.164237 0.659417 0.683753 0.145 Uiso 1 1 calc R U . . .
O4G O 1.1174(6) 0.5890(4) 0.6883(4) 0.176(4) Uani 1 1 d D U . . .
C5G C 1.0982(5) 0.5735(2) 0.6426(3) 0.080(2) Uani 1 1 d D U . . .
H5G1 H 1.106526 0.536529 0.640065 0.096 Uiso 1 1 calc R U . . .
H5G2 H 1.138451 0.590065 0.618352 0.096 Uiso 1 1 calc R U . . .
C6G C 1.0084(6) 0.5863(3) 0.6320(5) 0.115(3) Uani 1 1 d D U . . .
H6GA H 0.968847 0.569832 0.656631 0.138 Uiso 1 1 calc R U . . .
H6GB H 0.992397 0.573524 0.598588 0.138 Uiso 1 1 calc R U . . .
O1H O 0.6205(6) 0.6547(4) 0.7639(3) 0.141(3) Uani 1 1 d D U . . .
C2H C 0.5433(5) 0.6772(3) 0.7750(3) 0.096(3) Uani 1 1 d D U . . .
H2HA H 0.500693 0.670827 0.747599 0.115 Uiso 1 1 calc DR U . . .
H2HB H 0.553411 0.714154 0.776636 0.115 Uiso 1 1 calc R U . . .
C3H C 0.5039(5) 0.6617(3) 0.8198(3) 0.0769(19) Uani 1 1 d D U . . .
H3HA H 0.439306 0.668988 0.818122 0.092 Uiso 1 1 calc R U . . .
H3HB H 0.529071 0.682287 0.847207 0.092 Uiso 1 1 calc R U . . .
O4H O 0.5156(7) 0.6085(4) 0.8323(3) 0.169(4) Uani 1 1 d D U . . .
C5H C 0.6033(5) 0.5952(2) 0.8246(3) 0.078(2) Uani 1 1 d D U . . .
H5H1 H 0.611593 0.559170 0.833577 0.094 Uiso 1 1 calc R U . . .
H5H2 H 0.641969 0.615631 0.846670 0.094 Uiso 1 1 calc R U . . .
C6H C 0.6286(7) 0.6025(4) 0.7757(4) 0.112(3) Uani 1 1 d D U . . .
H6HA H 0.590137 0.582224 0.753390 0.134 Uiso 1 1 calc R U . . .
H6HB H 0.691057 0.591368 0.771006 0.134 Uiso 1 1 calc R U . . .
O1I O 0.6098(12) 0.3349(6) 0.8222(5) 0.295(9) Uani 1 1 d D U . . .
C2I C 0.6554(5) 0.2892(4) 0.8186(3) 0.096(3) Uani 1 1 d D U . . .
H2IA H 0.614965 0.260945 0.827208 0.115 Uiso 1 1 calc R U . . .
H2IB H 0.705979 0.288870 0.842214 0.115 Uiso 1 1 calc R U . . .
C3I C 0.6871(8) 0.2830(6) 0.7696(3) 0.139(4) Uani 1 1 d D U . . .
H3IA H 0.736318 0.307262 0.763787 0.167 Uiso 1 1 calc R U . . .
H3IB H 0.711669 0.248525 0.765952 0.167 Uiso 1 1 calc R U . . .
O4I O 0.6215(9) 0.2905(5) 0.7333(4) 0.214(6) Uani 1 1 d D U . . .
C5I C 0.5710(6) 0.3320(3) 0.7387(3) 0.087(2) Uani 1 1 d D U . . .
H5I1 H 0.519595 0.329433 0.715782 0.104 Uiso 1 1 calc R U . . .
H5I2 H 0.606565 0.361735 0.728398 0.104 Uiso 1 1 calc R U . . .
C6I C 0.5387(9) 0.3406(6) 0.7869(4) 0.147(5) Uani 1 1 d D U . . .
H6IA H 0.490573 0.316206 0.794512 0.177 Uiso 1 1 calc R U . . .
H6IB H 0.513755 0.375117 0.789189 0.177 Uiso 1 1 calc R U . . .
C1A C 0.6549(2) 0.41192(12) 0.37983(13) 0.0265(6) Uani 1 1 d . U . . .
H1A H 0.670663 0.424864 0.411610 0.032 Uiso 1 1 calc R U . . .
N2A N 0.6115(2) 0.44220(11) 0.34741(11) 0.0283(5) Uani 1 1 d . U . . .
C3A C 0.5872(3) 0.42252(15) 0.30257(14) 0.0375(7) Uani 1 1 d . U . . .
H3A H 0.556822 0.442947 0.278988 0.045 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0014 '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 0.0052 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0092 0.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1308 0.1347 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3434 0.9556 '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
O1 Ni1 N2D 89.82(12) . . ?
O1 Ni1 N2B 88.70(12) . . ?
N2D Ni1 N2B 178.12(12) . . ?
O1 Ni1 N2A 91.77(11) . . ?
N2D Ni1 N2A 88.73(11) . . ?
N2B Ni1 N2A 90.16(11) . . ?
O1 Ni1 N2C 89.76(11) . . ?
N2D Ni1 N2C 91.36(11) . . ?
N2B Ni1 N2C 89.79(12) . . ?
N2A Ni1 N2C 178.47(12) . . ?
O1 Ni1 Cl1 178.28(8) . . ?
N2D Ni1 Cl1 90.89(8) . . ?
N2B Ni1 Cl1 90.61(9) . . ?
N2A Ni1 Cl1 89.81(9) . . ?
N2C Ni1 Cl1 88.66(9) . . ?
O2 Ni2 N11B 86.51(12) . . ?
O2 Ni2 N11C 88.78(11) . . ?
N11B Ni2 N11C 89.34(12) . . ?
O2 Ni2 N11D 86.26(12) . . ?
N11B Ni2 N11D 172.64(12) . . ?
N11C Ni2 N11D 91.88(12) . . ?
O2 Ni2 N11A 89.28(10) . . ?
N11B Ni2 N11A 91.47(12) . . ?
N11C Ni2 N11A 177.84(12) . . ?
N11D Ni2 N11A 87.06(12) . . ?
O2 Ni2 Cl2 178.69(9) . . ?
N11B Ni2 Cl2 92.59(9) . . ?
N11C Ni2 Cl2 92.16(9) . . ?
N11D Ni2 Cl2 94.61(9) . . ?
N11A Ni2 Cl2 89.80(8) . . ?
C5A C4A C3A 123.3(4) . . ?
C4A C5A C6A 117.1(4) . . ?
C1A C6A C5A 119.5(3) . . ?
C1A C6A C7A 121.5(3) . . ?
C5A C6A C7A 119.0(3) . . ?
O8A C7A O9A 124.8(4) . . ?
O8A C7A C6A 123.9(4) . . ?
O9A C7A C6A 111.2(3) . . ?
C7A O9A C20A 116.6(3) . . ?
N11A C10A C15A 122.7(3) . . ?
C10A N11A C12A 118.1(3) . . ?
C10A N11A Ni2 120.8(2) . . ?
C12A N11A Ni2 121.1(2) . . ?
N11A C12A C13A 122.6(4) . . ?
C14A C13A C12A 118.5(4) . . ?
C13A C14A C15A 119.8(4) . . ?
C14A C15A C10A 118.2(3) . . ?
C14A C15A C16A 121.2(3) . . ?
C10A C15A C16A 120.3(3) . . ?
O17A C16A N18A 123.7(4) . . ?
O17A C16A C15A 120.4(3) . . ?
N18A C16A C15A 115.8(3) . . ?
C16A N18A C19A 121.4(3) . . ?
N18A C19A C23A 114.7(3) . . ?
N18A C19A C20A 115.6(4) . . ?
C23A C19A C20A 102.9(3) . . ?
O9A C20A C19A 105.7(3) . . ?
O9A C20A C21A 108.3(3) . . ?
C19A C20A C21A 103.7(4) . . ?
C22A C21A C20A 102.6(3) . . ?
C27A C22A C23A 120.4(5) . . ?
C27A C22A C21A 129.3(5) . . ?
C23A C22A C21A 110.3(4) . . ?
C24A C23A C22A 121.2(5) . . ?
C24A C23A C19A 129.1(4) . . ?
C22A C23A C19A 109.7(4) . . ?
C23A C24A C25A 118.1(5) . . ?
C26A C25A C24A 120.9(6) . . ?
C25A C26A C27A 121.1(6) . . ?
C22A C27A C26A 118.1(5) . . ?
N2B C1B C6B 123.2(3) . . ?
C1B N2B C3B 117.3(3) . . ?
C1B N2B Ni1 120.1(2) . . ?
C3B N2B Ni1 122.0(3) . . ?
C1C N2C C3C 117.8(3) . . ?
C1C N2C Ni1 121.5(2) . . ?
C3C N2C Ni1 120.5(3) . . ?
N2C C3C C4C 122.7(4) . . ?
C5C C4C C3C 118.1(4) . . ?
C6C C5C C4C 120.7(4) . . ?
C5C C6C C1C 117.7(4) . . ?
C5C C6C C7C 120.2(3) . . ?
C1C C6C C7C 122.1(3) . . ?
O8C C7C O9C 125.1(4) . . ?
O8C C7C C6C 123.2(4) . . ?
O9C C7C C6C 111.7(3) . . ?
C7C O9C C20C 117.8(3) . . ?
N11C C10C C15C 123.1(3) . . ?
C12C N11C C10C 118.0(3) . . ?
C12C N11C Ni2 122.1(3) . . ?
C10C N11C Ni2 119.8(2) . . ?
N11C C12C C13C 121.2(4) . . ?
C14C C13C C12C 121.1(4) . . ?
C13C C14C C15C 117.6(4) . . ?
C14C C15C C10C 119.0(3) . . ?
C14C C15C C16C 120.3(3) . . ?
C10C C15C C16C 120.5(3) . . ?
O17C C16C N18C 123.6(4) . . ?
O17C C16C C15C 121.1(4) . . ?
N18C C16C C15C 115.3(3) . . ?
C16C N18C C19C 121.5(3) . . ?
N18C C19C C23C 114.7(3) . . ?
N18C C19C C20C 115.5(4) . . ?
C23C C19C C20C 102.2(3) . . ?
O9C C20C C21C 108.0(3) . . ?
O9C C20C C19C 106.9(3) . . ?
C21C C20C C19C 104.3(4) . . ?
C22C C21C C20C 101.7(3) . . ?
C23C C22C C27C 120.4(5) . . ?
C23C C22C C21C 110.9(4) . . ?
C27C C22C C21C 128.8(4) . . ?
C24C C23C C22C 121.1(5) . . ?
C24C C23C C19C 129.7(4) . . ?
C22C C23C C19C 109.2(4) . . ?
C23C C24C C25C 119.7(5) . . ?
C26C C25C C24C 119.0(5) . . ?
C25C C26C C27C 122.7(5) . . ?
C22C C27C C26C 117.1(5) . . ?
N2D C1D C6D 122.8(3) . . ?
C3D N2D C1D 117.5(3) . . ?
C3D N2D Ni1 120.5(2) . . ?
C1D N2D Ni1 121.1(2) . . ?
N2D C3D C4D 123.1(3) . . ?
C5D C4D C3D 119.3(3) . . ?
C4D C5D C6D 119.0(4) . . ?
C1D C6D C5D 118.1(3) . . ?
C1D C6D C7D 123.1(3) . . ?
C5D C6D C7D 118.7(3) . . ?
O8D C7D O9D 124.4(4) . . ?
O8D C7D C6D 123.1(4) . . ?
O9D C7D C6D 112.4(3) . . ?
C7D O9D C20D 115.4(3) . . ?
N11D C10D C15D 124.2(3) . . ?
C10D N11D C12D 117.8(3) . . ?
C10D N11D Ni2 119.1(2) . . ?
C12D N11D Ni2 123.0(3) . . ?
N11D C12D C13D 122.2(4) . . ?
C12D C13D C14D 119.0(4) . . ?
C15D C14D C13D 119.4(4) . . ?
C10D C15D C14D 117.4(4) . . ?
C10D C15D C16D 124.2(3) . . ?
C14D C15D C16D 118.3(4) . . ?
O17D C16D N18D 121.6(4) . . ?
O17D C16D C15D 121.0(4) . . ?
N18D C16D C15D 117.4(3) . . ?
C16D N18D C19D 120.4(3) . . ?
N18D C19D C23D 113.5(3) . . ?
N18D C19D C20D 116.9(3) . . ?
C23D C19D C20D 103.9(3) . . ?
O9D C20D C21D 109.3(4) . . ?
O9D C20D C19D 107.7(3) . . ?
C21D C20D C19D 105.0(4) . . ?
C22D C21D C20D 104.0(4) . . ?
C27D C22D C23D 118.7(6) . . ?
C27D C22D C21D 131.2(5) . . ?
C23D C22D C21D 110.1(4) . . ?
C22D C23D C24D 121.4(5) . . ?
C22D C23D C19D 110.2(4) . . ?
C24D C23D C19D 128.4(4) . . ?
C25D C24D C23D 116.8(6) . . ?
C26D C25D C24D 122.6(7) . . ?
C25D C26D C27D 121.7(7) . . ?
C22D C27D C26D 118.7(6) . . ?
C3E C2E O1E 112.2(10) . . ?
N2B C3B C4B 121.3(4) . . ?
C5B C4B C3B 121.1(4) . . ?
C4B C5B C6B 118.1(4) . . ?
C1B C6B C5B 119.1(4) . . ?
C1B C6B C7B 121.8(3) . . ?
C5B C6B C7B 119.0(4) . . ?
O8B C7B O9B 124.5(4) . . ?
O8B C7B C6B 124.6(4) . . ?
O9B C7B C6B 110.8(3) . . ?
C7B O9B C20B 117.3(3) . . ?
N11B C10B C15B 122.9(3) . . ?
C12B N11B C10B 117.5(3) . . ?
C12B N11B Ni2 121.7(3) . . ?
C10B N11B Ni2 120.8(2) . . ?
N11B C12B C13B 124.1(4) . . ?
C14B C13B C12B 118.1(3) . . ?
C13B C14B C15B 119.6(4) . . ?
C10B C15B C14B 117.7(3) . . ?
C10B C15B C16B 122.7(3) . . ?
C14B C15B C16B 119.3(3) . . ?
O17B C16B N18B 123.4(4) . . ?
O17B C16B C15B 120.0(4) . . ?
N18B C16B C15B 116.7(3) . . ?
C16B N18B C19B 121.5(3) . . ?
N18B C19B C23B 111.7(3) . . ?
N18B C19B C20B 116.0(3) . . ?
C23B C19B C20B 103.6(4) . . ?
O9B C20B C21B 107.2(4) . . ?
O9B C20B C19B 110.4(3) . . ?
C21B C20B C19B 107.2(4) . . ?
C22B C21B C20B 105.2(4) . . ?
C23B C22B C27B 121.7(6) . . ?
C23B C22B C21B 110.2(4) . . ?
C27B C22B C21B 128.1(6) . . ?
C22B C23B C24B 120.0(5) . . ?
C22B C23B C19B 112.7(5) . . ?
C24B C23B C19B 127.3(5) . . ?
C25B C24B C23B 118.0(7) . . ?
C26B C25B C24B 117.7(7) . . ?
C27B C26B C25B 125.7(7) . . ?
C26B C27B C22B 116.7(7) . . ?
N2C C1C C6C 122.9(3) . . ?
C6F O1F C2F 111.7(9) . . ?
O1F C2F C3F 106.8(9) . . ?
O4F C3F C2F 107.4(9) . . ?
C5F O4F C3F 105.3(8) . . ?
O4F C5F C6F 111.7(8) . . ?
O1F C6F C5F 106.9(10) . . ?
C2G O1G C6G 115.1(7) . . ?
O1G C2G C3G 122.6(7) . . ?
C2G C3G O4G 114.4(7) . . ?
C5G O4G C3G 113.6(7) . . ?
O4G C5G C6G 108.5(8) . . ?
C5G C6G O1G 111.5(7) . . ?
C2H O1H C6H 117.2(8) . . ?
O1H C2H C3H 115.3(6) . . ?
C2H C3H O4H 115.4(6) . . ?
C5H O4H C3H 109.1(7) . . ?
O4H C5H C6H 111.6(7) . . ?
C5H C6H O1H 109.0(7) . . ?
C2I O1I C6I 114.2(11) . . ?
O1I C2I C3I 109.4(9) . . ?
O4I C3I C2I 113.3(9) . . ?
C5I O4I C3I 115.9(10) . . ?
O4I C5I C6I 115.3(8) . . ?
C5I C6I O1I 109.7(10) . . ?
N2A C1A C6A 122.0(3) . . ?
C1A N2A C3A 118.2(3) . . ?
C1A N2A Ni1 122.4(2) . . ?
C3A N2A Ni1 119.3(2) . . ?
N2A C3A C4A 119.9(4) . . ?
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
Cl1 Ni1 2.3872(11) . ?
O1 Ni1 2.057(3) . ?
Ni1 N2D 2.111(3) . ?
Ni1 N2B 2.112(3) . ?
Ni1 N2A 2.131(3) . ?
Ni1 N2C 2.132(3) . ?
O2 Ni2 2.099(3) . ?
Cl2 Ni2 2.3722(11) . ?
Ni2 N11B 2.103(3) . ?
Ni2 N11C 2.109(3) . ?
Ni2 N11D 2.114(3) . ?
Ni2 N11A 2.116(3) . ?
C4A C5A 1.313(7) . ?
C4A C3A 1.385(6) . ?
C5A C6A 1.390(6) . ?
C6A C1A 1.385(4) . ?
C6A C7A 1.496(5) . ?
C7A O8A 1.192(5) . ?
C7A O9A 1.329(5) . ?
O9A C20A 1.454(5) . ?
C10A N11A 1.340(4) . ?
C10A C15A 1.392(4) . ?
N11A C12A 1.349(5) . ?
C12A C13A 1.391(6) . ?
C13A C14A 1.375(7) . ?
C14A C15A 1.390(5) . ?
C15A C16A 1.487(5) . ?
C16A O17A 1.219(5) . ?
C16A N18A 1.347(5) . ?
N18A C19A 1.447(5) . ?
C19A C23A 1.497(6) . ?
C19A C20A 1.538(6) . ?
C20A C21A 1.540(7) . ?
C21A C22A 1.505(7) . ?
C22A C27A 1.389(8) . ?
C22A C23A 1.393(6) . ?
C23A C24A 1.390(7) . ?
C24A C25A 1.391(8) . ?
C25A C26A 1.377(10) . ?
C26A C27A 1.399(10) . ?
C1B N2B 1.336(5) . ?
C1B C6B 1.377(5) . ?
N2B C3B 1.367(5) . ?
N2C C1C 1.335(5) . ?
N2C C3C 1.347(5) . ?
C3C C4C 1.384(6) . ?
C4C C5C 1.373(7) . ?
C5C C6C 1.366(6) . ?
C6C C1C 1.397(5) . ?
C6C C7C 1.490(6) . ?
C7C O8C 1.204(5) . ?
C7C O9C 1.323(5) . ?
O9C C20C 1.454(5) . ?
C10C N11C 1.337(5) . ?
C10C C15C 1.387(5) . ?
N11C C12C 1.331(5) . ?
C12C C13C 1.395(6) . ?
C13C C14C 1.357(6) . ?
C14C C15C 1.380(5) . ?
C15C C16C 1.501(5) . ?
C16C O17C 1.211(5) . ?
C16C N18C 1.356(5) . ?
N18C C19C 1.445(5) . ?
C19C C23C 1.506(6) . ?
C19C C20C 1.543(6) . ?
C20C C21C 1.532(7) . ?
C21C C22C 1.510(7) . ?
C22C C23C 1.394(6) . ?
C22C C27C 1.400(7) . ?
C23C C24C 1.376(6) . ?
C24C C25C 1.393(8) . ?
C25C C26C 1.379(9) . ?
C26C C27C 1.402(9) . ?
C1D N2D 1.346(4) . ?
C1D C6D 1.381(5) . ?
N2D C3D 1.340(4) . ?
C3D C4D 1.374(6) . ?
C4D C5D 1.363(6) . ?
C5D C6D 1.401(5) . ?
C6D C7D 1.481(5) . ?
C7D O8D 1.208(5) . ?
C7D O9D 1.343(5) . ?
O9D C20D 1.448(4) . ?
C10D N11D 1.339(5) . ?
C10D C15D 1.381(5) . ?
N11D C12D 1.346(5) . ?
C12D C13D 1.382(7) . ?
C13D C14D 1.392(7) . ?
C14D C15D 1.388(6) . ?
C15D C16D 1.494(5) . ?
C16D O17D 1.223(5) . ?
C16D N18D 1.363(5) . ?
N18D C19D 1.443(5) . ?
C19D C23D 1.505(6) . ?
C19D C20D 1.545(6) . ?
C20D C21D 1.520(7) . ?
C21D C22D 1.517(8) . ?
C22D C27D 1.389(9) . ?
C22D C23D 1.391(7) . ?
C23D C24D 1.396(7) . ?
C24D C25D 1.391(9) . ?
C25D C26D 1.304(12) . ?
C26D C27D 1.393(12) . ?
O1E C2E 1.395(16) . ?
C2E C3E 1.376(13) . ?
C3B C4B 1.395(6) . ?
C4B C5B 1.334(7) . ?
C5B C6B 1.405(6) . ?
C6B C7B 1.488(5) . ?
C7B O8B 1.195(5) . ?
C7B O9B 1.339(5) . ?
O9B C20B 1.451(5) . ?
C10B N11B 1.350(4) . ?
C10B C15B 1.388(5) . ?
N11B C12B 1.321(4) . ?
C12B C13B 1.386(6) . ?
C13B C14B 1.369(6) . ?
C14B C15B 1.402(5) . ?
C15B C16B 1.504(5) . ?
C16B O17B 1.217(5) . ?
C16B N18B 1.333(5) . ?
N18B C19B 1.461(5) . ?
C19B C23B 1.488(6) . ?
C19B C20B 1.551(6) . ?
C20B C21B 1.518(8) . ?
C21B C22B 1.503(9) . ?
C22B C23B 1.377(7) . ?
C22B C27B 1.379(8) . ?
C23B C24B 1.405(8) . ?
C24B C25B 1.399(11) . ?
C25B C26B 1.373(13) . ?
C26B C27B 1.327(12) . ?
O1F C6F 1.395(8) . ?
O1F C2F 1.406(9) . ?
C2F C3F 1.478(9) . ?
C3F O4F 1.433(8) . ?
O4F C5F 1.366(8) . ?
C5F C6F 1.414(8) . ?
O1G C2G 1.333(9) . ?
O1G C6G 1.413(9) . ?
C2G C3G 1.348(9) . ?
C3G O4G 1.432(10) . ?
O4G C5G 1.311(10) . ?
C5G C6G 1.404(9) . ?
O1H C2H 1.323(9) . ?
O1H C6H 1.411(10) . ?
C2H C3H 1.388(9) . ?
C3H O4H 1.443(9) . ?
O4H C5H 1.365(10) . ?
C5H C6H 1.368(9) . ?
O1I C2I 1.378(11) . ?
O1I C6I 1.421(11) . ?
C2I C3I 1.395(10) . ?
C3I O4I 1.385(10) . ?
O4I C5I 1.328(10) . ?
C5I C6I 1.387(8) . ?
C1A N2A 1.337(4) . ?
N2A C3A 1.348(5) . ?
