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#$Date: 2024-07-05 19:57:23 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716023.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_7716023
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                   14.855(3)
_cell_length_b                   26.201(5)
_cell_length_c                   26.599(5)
_cell_measurement_reflns_used    248368
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     10353(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 1.000
_diffrn_measured_fraction_theta_max 0.898
_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  0.1115
_diffrn_reflns_av_unetI/netI     0.1130
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            127006
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.650
_diffrn_reflns_theta_min         1.074
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 7524 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         38143
_refine_ls_number_restraints     949
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1942
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.873
_reflns_number_gt                21486
_reflns_number_total             38143
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00762j2.cif
_cod_data_source_block           sr-L
_cod_depositor_comments
'Adding full bibliography for 7716023--7716025.cif.'
_cod_original_cell_volume        10353(4)
_cod_database_code               7716023
_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   0.985
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 0.36561(9) 0.45875(6) 0.72160(5) 0.0430(3) Uani 1 1 d . U . . .
O1 O 0.4508(3) 0.49375(12) 0.56516(13) 0.0371(8) Uani 1 1 d . U . . .
Ni1 Ni 0.41169(4) 0.47881(2) 0.63798(2) 0.02425(12) Uani 1 1 d . U . . .
O2 O 0.5409(2) 0.51706(13) 0.43731(12) 0.0348(7) Uani 1 1 d . U . . .
Cl2 Cl 0.63228(9) 0.55056(6) 0.28047(5) 0.0422(3) Uani 1 1 d . U . . .
Ni2 Ni 0.58525(4) 0.53230(2) 0.36386(2) 0.02621(12) Uani 1 1 d . U . . .
Cl3 Cl 0.49388(11) 0.41487(5) 0.48303(5) 0.0442(3) Uani 1 1 d . U . . .
Cl4 Cl 0.49429(8) 0.59629(4) 0.51645(4) 0.0347(2) Uani 1 1 d . U . . .
C1B C 0.5922(3) 0.53080(17) 0.64935(16) 0.0272(8) Uani 1 1 d . U . . .
H1B H 0.569598 0.551773 0.623603 0.033 Uiso 1 1 calc R U . . .
N2B N 0.5462(2) 0.48892(14) 0.66219(14) 0.0273(8) Uani 1 1 d . U . . .
C3B C 0.5819(3) 0.45820(18) 0.69643(19) 0.0337(10) Uani 1 1 d . U . . .
H3B H 0.550782 0.428094 0.704619 0.040 Uiso 1 1 calc R U . . .
C4B C 0.6613(4) 0.4678(2) 0.7205(2) 0.0408(12) Uani 1 1 d . U . . .
H4B H 0.684167 0.444884 0.744448 0.049 Uiso 1 1 calc R U . . .
C5B C 0.7068(4) 0.5115(2) 0.7089(2) 0.0396(12) Uani 1 1 d . U . . .
H5B H 0.761262 0.519296 0.725201 0.048 Uiso 1 1 calc R U . . .
C6B C 0.6722(3) 0.54433(18) 0.67281(17) 0.0301(9) Uani 1 1 d . U . . .
C7B C 0.7187(3) 0.5933(2) 0.66325(19) 0.0348(10) Uani 1 1 d . U . . .
O8B O 0.7818(3) 0.60796(18) 0.68788(19) 0.0638(13) Uani 1 1 d . U . . .
O9B O 0.6828(2) 0.61968(13) 0.62517(13) 0.0352(8) Uani 1 1 d . U . . .
C10B C 0.7094(3) 0.58129(18) 0.43872(19) 0.0318(10) Uani 1 1 d . U . . .
H10B H 0.653504 0.588975 0.453402 0.038 Uiso 1 1 calc R U . . .
N11B N 0.7100(3) 0.55203(16) 0.39742(16) 0.0326(9) Uani 1 1 d . U . . .
C12B C 0.7897(3) 0.5405(2) 0.3766(2) 0.0422(12) Uani 1 1 d . U . . .
H12B H 0.791137 0.519872 0.347754 0.051 Uiso 1 1 calc R U . . .
C13B C 0.8700(4) 0.5583(3) 0.3967(3) 0.0540(16) Uani 1 1 d . U . . .
H13B H 0.925076 0.549447 0.381685 0.065 Uiso 1 1 calc R U . . .
C14B C 0.8685(4) 0.5888(3) 0.4385(2) 0.0505(15) Uani 1 1 d . U . . .
H14B H 0.922499 0.601578 0.451899 0.061 Uiso 1 1 calc R U . . .
C15B C 0.7860(3) 0.60086(19) 0.46107(18) 0.0323(10) Uani 1 1 d . U . . .
C16B C 0.7862(3) 0.6360(2) 0.5052(2) 0.0360(11) Uani 1 1 d . U . . .
O17B O 0.8562(3) 0.65470(18) 0.52065(18) 0.0578(12) Uani 1 1 d . U . . .
N18B N 0.7049(3) 0.64728(16) 0.52590(16) 0.0344(9) Uani 1 1 d D U . . .
H2B H 0.656(2) 0.638(2) 0.513(2) 0.052 Uiso 1 1 d D U . . .
C19B C 0.6978(4) 0.68669(18) 0.56333(19) 0.0352(10) Uani 1 1 d . U . . .
H19B H 0.742151 0.713472 0.554647 0.042 Uiso 1 1 calc R U . . .
C20B C 0.7151(4) 0.6711(2) 0.6186(2) 0.0417(12) Uani 1 1 d . U . . .
H20B H 0.779685 0.673947 0.627441 0.050 Uiso 1 1 calc R U . . .
C21B C 0.6573(4) 0.7078(2) 0.6498(2) 0.0487(14) Uani 1 1 d . U . . .
H21A H 0.632634 0.690718 0.679513 0.058 Uiso 1 1 calc R U . . .
H21B H 0.692553 0.737483 0.660643 0.058 Uiso 1 1 calc R U . . .
C22B C 0.5840(4) 0.7234(2) 0.6146(2) 0.0485(14) Uani 1 1 d . U . . .
C23B C 0.6061(4) 0.71178(19) 0.5649(2) 0.0394(12) Uani 1 1 d . U . . .
C24B C 0.5507(4) 0.7238(2) 0.5247(3) 0.0527(15) Uani 1 1 d . U . . .
H24B H 0.567092 0.716094 0.491461 0.063 Uiso 1 1 calc R U . . .
C25B C 0.4682(5) 0.7484(2) 0.5362(4) 0.069(2) Uani 1 1 d . U . . .
H25B H 0.427748 0.756603 0.510219 0.083 Uiso 1 1 calc R U . . .
C26B C 0.4478(6) 0.7600(3) 0.5834(4) 0.083(3) Uani 1 1 d . U . . .
H26B H 0.393807 0.777655 0.589501 0.100 Uiso 1 1 calc R U . . .
C27B C 0.5010(5) 0.7476(3) 0.6241(3) 0.070(2) Uani 1 1 d . U . . .
H27B H 0.482518 0.755116 0.657101 0.084 Uiso 1 1 calc R U . . .
C1C C 0.3453(3) 0.58800(17) 0.62016(17) 0.0279(9) Uani 1 1 d . U . . .
H1C H 0.330384 0.575096 0.588263 0.033 Uiso 1 1 calc R U . . .
N2C N 0.3881(3) 0.55766(14) 0.65298(14) 0.0274(8) Uani 1 1 d . U . . .
C3C C 0.4125(4) 0.5773(2) 0.6973(2) 0.0397(11) Uani 1 1 d . U . . .
H3C H 0.443447 0.558541 0.722034 0.048 Uiso 1 1 calc R U . . .
C4C C 0.3885(5) 0.6265(3) 0.7030(3) 0.0642(19) Uani 1 1 d D U . . .
H4C H 0.405067 0.639351 0.734711 0.077 Uiso 1 1 calc R U . . .
C5C C 0.3506(4) 0.6586(2) 0.6775(2) 0.0446(13) Uani 1 1 d . U . . .
H5C H 0.341571 0.692677 0.687218 0.054 Uiso 1 1 calc R U . . .
C6C C 0.3225(3) 0.63795(17) 0.63200(18) 0.0321(10) Uani 1 1 d . U . . .
C7C C 0.2659(3) 0.66990(19) 0.5977(2) 0.0372(11) Uani 1 1 d . U . . .
O8C O 0.2304(3) 0.70817(16) 0.61029(17) 0.0594(12) Uani 1 1 d . U . . .
O9C O 0.2587(2) 0.64841(13) 0.55241(13) 0.0360(8) Uani 1 1 d . U . . .
C10C C 0.4666(3) 0.62161(17) 0.39344(17) 0.0264(9) Uani 1 1 d . U . . .
H10C H 0.427526 0.595095 0.402987 0.032 Uiso 1 1 calc R U . . .
N11C N 0.5462(3) 0.60964(15) 0.37352(15) 0.0302(8) Uani 1 1 d . U . . .
C12C C 0.6009(3) 0.6480(2) 0.3595(2) 0.0396(11) Uani 1 1 d . U . . .
H12C H 0.656204 0.639783 0.344253 0.048 Uiso 1 1 calc R U . . .
C13C C 0.5796(4) 0.6988(2) 0.3665(2) 0.0455(13) Uani 1 1 d . U . . .
H13C H 0.620404 0.724771 0.357831 0.055 Uiso 1 1 calc R U . . .
C14C C 0.4967(4) 0.71014(19) 0.3864(2) 0.0415(12) Uani 1 1 d . U . . .
H14C H 0.479262 0.744391 0.390341 0.050 Uiso 1 1 calc R U . . .
C15C C 0.4391(3) 0.67167(17) 0.40061(17) 0.0303(10) Uani 1 1 d . U . . .
C16C C 0.3449(4) 0.68265(17) 0.41787(18) 0.0344(11) Uani 1 1 d . U . . .
O17C O 0.3016(3) 0.71646(15) 0.39764(16) 0.0499(10) Uani 1 1 d . U . . .
N18C N 0.3124(3) 0.65177(18) 0.45362(16) 0.0372(9) Uani 1 1 d D U . . .
H2C H 0.347(4) 0.632(2) 0.471(2) 0.056 Uiso 1 1 d D U . . .
C19C C 0.2175(3) 0.6507(2) 0.4660(2) 0.0364(11) Uani 1 1 d . U . . .
H19C H 0.185305 0.672156 0.441182 0.044 Uiso 1 1 calc R U . . .
C20C C 0.1925(3) 0.6698(2) 0.51861(19) 0.0365(11) Uani 1 1 d . U . . .
H20C H 0.190642 0.707529 0.520401 0.044 Uiso 1 1 calc R U . . .
C21C C 0.1016(4) 0.6460(2) 0.5294(2) 0.0448(13) Uani 1 1 d . U . . .
H21C H 0.052527 0.667570 0.516918 0.054 Uiso 1 1 calc R U . . .
H21D H 0.093293 0.640116 0.565457 0.054 Uiso 1 1 calc R U . . .
C22C C 0.1064(4) 0.5959(2) 0.5006(2) 0.0464(13) Uani 1 1 d . U . . .
C23C C 0.1760(4) 0.5986(2) 0.4651(2) 0.0430(12) Uani 1 1 d . U . . .
C24C C 0.1940(5) 0.5578(3) 0.4338(3) 0.0550(15) Uani 1 1 d . U . . .
H24C H 0.240171 0.559831 0.409742 0.066 Uiso 1 1 calc R U . . .
C25C C 0.1423(5) 0.5134(3) 0.4386(3) 0.071(2) Uani 1 1 d . U . . .
H25C H 0.154139 0.485046 0.417977 0.085 Uiso 1 1 calc R U . . .
C26C C 0.0741(5) 0.5113(3) 0.4735(3) 0.0657(19) Uani 1 1 d . U . . .
H26C H 0.038575 0.481668 0.475797 0.079 Uiso 1 1 calc R U . . .
C27C C 0.0569(4) 0.5521(3) 0.5055(3) 0.0615(18) Uani 1 1 d . U . . .
H27C H 0.011769 0.549663 0.530191 0.074 Uiso 1 1 calc R U . . .
C1D C 0.2607(3) 0.44296(17) 0.57103(18) 0.0299(9) Uani 1 1 d . U . . .
H1D H 0.309377 0.432081 0.551153 0.036 Uiso 1 1 calc R U . . .
N2D N 0.2776(2) 0.47079(15) 0.61215(15) 0.0287(8) Uani 1 1 d . U . . .
C3D C 0.2066(3) 0.4876(2) 0.6396(2) 0.0410(11) Uani 1 1 d . U . . .
H3D H 0.216782 0.508137 0.668074 0.049 Uiso 1 1 calc R U . . .
C4D C 0.1182(4) 0.4748(2) 0.6260(2) 0.0495(14) Uani 1 1 d D U . . .
H4D H 0.070062 0.486071 0.646094 0.059 Uiso 1 1 calc R U . . .
C5D C 0.1008(3) 0.4466(2) 0.5849(2) 0.0456(13) Uani 1 1 d . U . . .
H5D H 0.041423 0.438746 0.575493 0.055 Uiso 1 1 calc R U . . .
C6D C 0.1737(3) 0.42948(19) 0.5565(2) 0.0361(11) Uani 1 1 d . U . . .
C7D C 0.1577(3) 0.3935(2) 0.5151(2) 0.0393(11) Uani 1 1 d . U . . .
O8D O 0.0857(3) 0.37987(18) 0.5013(2) 0.0660(13) Uani 1 1 d . U . . .
O9D O 0.2358(3) 0.37691(15) 0.49499(16) 0.0463(9) Uani 1 1 d . U . . .
C10D C 0.4130(3) 0.47111(16) 0.35975(17) 0.0283(8) Uani 1 1 d . U . . .
H10D H 0.444164 0.451143 0.383396 0.034 Uiso 1 1 calc R U . . .
N11D N 0.4548(3) 0.51191(15) 0.34036(15) 0.0292(8) Uani 1 1 d . U . . .
C12D C 0.4095(3) 0.53991(18) 0.30721(18) 0.0345(10) Uani 1 1 d D U . . .
H12D H 0.438852 0.567946 0.292474 0.041 Uiso 1 1 calc R U . . .
C13D C 0.3216(4) 0.5300(2) 0.2933(2) 0.0431(13) Uani 1 1 d . U . . .
H13D H 0.290849 0.551993 0.271182 0.052 Uiso 1 1 calc R U . . .
C14D C 0.2806(4) 0.4878(2) 0.3122(2) 0.0449(13) Uani 1 1 d . U . . .
H14D H 0.221725 0.479567 0.302132 0.054 Uiso 1 1 calc R U . . .
C15D C 0.3255(3) 0.45669(19) 0.34664(18) 0.0322(10) Uani 1 1 d . U . . .
C16D C 0.2841(3) 0.40753(19) 0.3632(2) 0.0371(10) Uani 1 1 d . U . . .
O17D O 0.2219(3) 0.3895(2) 0.3397(2) 0.0683(14) Uani 1 1 d . U . . .
N18D N 0.3184(3) 0.38574(17) 0.40427(16) 0.0387(10) Uani 1 1 d D U . . .
H2D H 0.356(3) 0.402(2) 0.422(2) 0.058 Uiso 1 1 d D U . . .
C19D C 0.2926(4) 0.33411(18) 0.4197(2) 0.0377(11) Uani 1 1 d . U . . .
H19D H 0.259850 0.317944 0.391477 0.045 Uiso 1 1 calc R U . . .
C20D C 0.2349(4) 0.3298(2) 0.4664(2) 0.0462(13) Uani 1 1 d . U . . .
H20D H 0.172375 0.320536 0.457179 0.055 Uiso 1 1 calc R U . . .
C21D C 0.2749(5) 0.2895(3) 0.5000(3) 0.0622(18) Uani 1 1 d . U . . .
H21E H 0.236617 0.259054 0.500854 0.075 Uiso 1 1 calc R U . . .
H21F H 0.282178 0.302412 0.534329 0.075 Uiso 1 1 calc R U . . .
C22D C 0.3652(5) 0.2774(2) 0.4769(3) 0.0556(16) Uani 1 1 d . U . . .
C23D C 0.3745(4) 0.3019(2) 0.4312(3) 0.0498(15) Uani 1 1 d . U . . .
C24D C 0.4508(6) 0.2966(3) 0.4025(4) 0.087(3) Uani 1 1 d . U . . .
H24D H 0.457245 0.313269 0.371341 0.105 Uiso 1 1 calc R U . . .
C25D C 0.5211(6) 0.2639(4) 0.4227(5) 0.100(3) Uani 1 1 d . U . . .
H25D H 0.575923 0.259515 0.405588 0.120 Uiso 1 1 calc R U . . .
C26D C 0.5058(6) 0.2405(3) 0.4662(4) 0.089(3) Uani 1 1 d . U . . .
H26D H 0.551054 0.218439 0.478024 0.106 Uiso 1 1 calc R U . . .
C27D C 0.4303(6) 0.2453(3) 0.4955(3) 0.073(2) Uani 1 1 d . U . . .
H27D H 0.423496 0.227789 0.526100 0.088 Uiso 1 1 calc R U . . .
O1E O 0.3751(9) 0.3519(5) 0.8075(7) 0.259(7) Uani 1 1 d . U . . .
C2E C 0.4404(8) 0.3800(5) 0.8356(4) 0.117(4) Uani 1 1 d D U . . .
H2E1 H 0.410376 0.403682 0.858621 0.141 Uiso 1 1 calc R U . . .
H2E2 H 0.477574 0.356563 0.855480 0.141 Uiso 1 1 calc R U . . .
C3E C 0.4951(6) 0.4074(5) 0.8011(4) 0.115(4) Uani 1 1 d D U . . .
H3E1 H 0.484862 0.394586 0.767345 0.172 Uiso 1 1 calc R U . . .
H3E2 H 0.557950 0.402968 0.809914 0.172 Uiso 1 1 calc R U . . .
H3E3 H 0.479743 0.443354 0.802424 0.172 Uiso 1 1 calc R U . . .
O1F O 0.1254(8) 0.6046(4) 0.7258(4) 0.212(5) Uani 1 1 d D U . . .
C2F C 0.1200(6) 0.6568(4) 0.7380(4) 0.096(3) Uani 1 1 d D U . . .
H2FA H 0.128399 0.660976 0.774283 0.115 Uiso 1 1 calc R U . . .
H2FB H 0.168748 0.675103 0.720943 0.115 Uiso 1 1 calc R U . . .
C3F C 0.0390(5) 0.6780(3) 0.7243(3) 0.087(3) Uani 1 1 d D U . . .
H3FA H 0.046081 0.715179 0.723665 0.104 Uiso 1 1 calc R U . . .
H3FB H -0.005263 0.669944 0.750457 0.104 Uiso 1 1 calc R U . . .
O4F O 0.0046(6) 0.6628(3) 0.6788(4) 0.150(3) Uani 1 1 d D U . . .
C5F C 0.0108(6) 0.6087(3) 0.6688(3) 0.102(3) Uani 1 1 d D U . . .
H5FA H -0.027501 0.589660 0.692177 0.123 Uiso 1 1 calc R U . . .
H5FB H -0.008999 0.601354 0.634401 0.123 Uiso 1 1 calc R U . . .
C6F C 0.1022(6) 0.5945(3) 0.6751(3) 0.077(2) Uani 1 1 d D U . . .
H6FA H 0.110167 0.558163 0.667608 0.093 Uiso 1 1 calc R U . . .
H6FB H 0.140717 0.614280 0.652412 0.093 Uiso 1 1 calc R U . . .
O1G O 0.2597(9) 0.7852(5) 0.7977(4) 0.222(6) Uani 1 1 d D U . . .
C2G C 0.3250(9) 0.7480(5) 0.7955(5) 0.139(5) Uani 1 1 d D U . . .
H2G1 H 0.302705 0.718089 0.777269 0.167 Uiso 1 1 calc R U . . .
H2G2 H 0.342682 0.737440 0.829434 0.167 Uiso 1 1 calc R U . . .
C3G C 0.3980(8) 0.7696(5) 0.7703(4) 0.165(6) Uani 1 1 d D U . . .
H3GA H 0.416074 0.801041 0.787530 0.198 Uiso 1 1 calc R U . . .
H3GB H 0.448945 0.745887 0.771383 0.198 Uiso 1 1 calc R U . . .
O4G O 0.3779(7) 0.7807(5) 0.7209(4) 0.201(5) Uani 1 1 d D U . . .
C5G C 0.3089(9) 0.8187(5) 0.7219(5) 0.148(5) Uani 1 1 d D U . . .
H5GA H 0.293158 0.828737 0.687549 0.177 Uiso 1 1 calc R U . . .
H5GB H 0.330474 0.849023 0.739820 0.177 Uiso 1 1 calc R U . . .
C6G C 0.2303(8) 0.7983(7) 0.7471(6) 0.180(7) Uani 1 1 d D U . . .
H6GA H 0.208069 0.767920 0.729547 0.216 Uiso 1 1 calc R U . . .
H6GB H 0.182089 0.823768 0.748234 0.216 Uiso 1 1 calc R U . . .
O1H O -0.1036(7) 0.3519(5) 0.3063(4) 0.190(5) Uani 1 1 d D U . . .
C2H C -0.0166(4) 0.3361(3) 0.3250(3) 0.0628(19) Uani 1 1 d D U . . .
H2HA H -0.017572 0.299271 0.331553 0.075 Uiso 1 1 calc R U . . .
H2HB H 0.029238 0.342716 0.299351 0.075 Uiso 1 1 calc R U . . .
C3H C 0.0058(5) 0.3614(3) 0.3683(3) 0.079(2) Uani 1 1 d D U . . .
H3HA H 0.069517 0.354936 0.375435 0.095 Uiso 1 1 calc R U . . .
H3HB H -0.029182 0.346755 0.396022 0.095 Uiso 1 1 calc R U . . .
O4H O -0.0081(7) 0.4143(4) 0.3679(5) 0.191(4) Uani 1 1 d D U . . .
C5H C -0.0998(5) 0.4265(3) 0.3555(4) 0.080(2) Uani 1 1 d D U . . .
H5HA H -0.140743 0.411296 0.380181 0.097 Uiso 1 1 calc R U . . .
H5HB H -0.108470 0.463560 0.355716 0.097 Uiso 1 1 calc R U . . .
C6H C -0.1174(6) 0.4071(4) 0.3079(4) 0.121(4) Uani 1 1 d D U . . .
H6HA H -0.077772 0.423556 0.283394 0.145 Uiso 1 1 calc R U . . .
H6HB H -0.179789 0.414835 0.298679 0.145 Uiso 1 1 calc R U . . .
O1I O 0.3919(11) 0.6629(6) 0.1790(5) 0.281(8) Uani 1 1 d D U . . .
C2I C 0.4643(8) 0.6618(6) 0.2139(4) 0.155(5) Uani 1 1 d D U . . .
H2IA H 0.499318 0.630441 0.209725 0.186 Uiso 1 1 calc R U . . .
H2IB H 0.504219 0.691064 0.208372 0.186 Uiso 1 1 calc R U . . .
C3I C 0.4274(5) 0.6639(3) 0.2622(3) 0.070(2) Uani 1 1 d D U . . .
H3IA H 0.475432 0.661541 0.287376 0.084 Uiso 1 1 calc R U . . .
H3IB H 0.386079 0.635217 0.267225 0.084 Uiso 1 1 calc R U . . .
O4I O 0.3810(10) 0.7102(5) 0.2677(5) 0.261(7) Uani 1 1 d D U . . .
C5I C 0.3148(9) 0.7196(6) 0.2307(4) 0.157(5) Uani 1 1 d D U . . .
H5IA H 0.262594 0.697798 0.237409 0.188 Uiso 1 1 calc R U . . .
H5IB H 0.295108 0.755160 0.233352 0.188 Uiso 1 1 calc R U . . .
C6I C 0.3440(5) 0.7107(4) 0.1822(3) 0.089(3) Uani 1 1 d D U . . .
H6IA H 0.383591 0.738615 0.171551 0.107 Uiso 1 1 calc R U . . .
H6IB H 0.292061 0.709941 0.159472 0.107 Uiso 1 1 calc R U . . .
C1A C 0.5111(3) 0.38200(17) 0.60654(17) 0.0300(9) Uani 1 1 d . U . . .
H1A H 0.554205 0.405785 0.595502 0.036 Uiso 1 1 calc R U . . .
N2A N 0.4340(3) 0.39941(15) 0.62503(15) 0.0310(8) Uani 1 1 d . U . . .
C3A C 0.3722(3) 0.36461(19) 0.6390(2) 0.0400(11) Uani 1 1 d . U . . .
H3A H 0.317202 0.376312 0.652089 0.048 Uiso 1 1 calc R U . . .
C4A C 0.3853(4) 0.3134(2) 0.6350(3) 0.0479(13) Uani 1 1 d D U . . .
H4A H 0.339748 0.290416 0.644594 0.057 Uiso 1 1 calc R U . . .
C5A C 0.4649(4) 0.2959(2) 0.6172(2) 0.0472(14) Uani 1 1 d . U . . .
H5A H 0.475060 0.260578 0.614588 0.057 Uiso 1 1 calc R U . . .
C6A C 0.5316(3) 0.32991(17) 0.60266(19) 0.0332(10) Uani 1 1 d . U . . .
C7A C 0.6208(4) 0.31201(19) 0.58485(19) 0.0359(11) Uani 1 1 d . U . . .
O8A O 0.6400(3) 0.26748(15) 0.58050(18) 0.0564(11) Uani 1 1 d . U . . .
O9A O 0.6773(2) 0.34991(13) 0.57707(15) 0.0402(8) Uani 1 1 d . U . . .
C10A C 0.6655(3) 0.43212(18) 0.39643(17) 0.0293(9) Uani 1 1 d . U . . .
H10A H 0.678802 0.451516 0.425214 0.035 Uiso 1 1 calc R U . . .
N11A N 0.6246(3) 0.45485(15) 0.35774(15) 0.0301(8) Uani 1 1 d . U . . .
C12A C 0.6052(3) 0.4268(2) 0.31690(19) 0.0372(11) Uani 1 1 d . U . . .
H12A H 0.576199 0.441151 0.288843 0.045 Uiso 1 1 calc R U . . .
C13A C 0.6291(4) 0.3770(3) 0.3179(2) 0.0533(15) Uani 1 1 d . U . . .
H13A H 0.616534 0.358273 0.288591 0.064 Uiso 1 1 calc R U . . .
C14A C 0.6671(4) 0.35171(19) 0.3539(2) 0.0385(11) Uani 1 1 d . U . . .
H14A H 0.678783 0.316515 0.351961 0.046 Uiso 1 1 calc R U . . .
C15A C 0.6889(3) 0.38091(19) 0.39563(19) 0.0330(10) Uani 1 1 d . U . . .
C16A C 0.7441(4) 0.3588(2) 0.4376(2) 0.0373(11) Uani 1 1 d . U . . .
O17A O 0.7968(3) 0.32395(16) 0.42967(15) 0.0515(10) Uani 1 1 d . U . . .
N18A N 0.7364(3) 0.3818(2) 0.48278(17) 0.0437(11) Uani 1 1 d D U . . .
H2A H 0.690(3) 0.400(2) 0.487(3) 0.066 Uiso 1 1 d D U . . .
C19A C 0.7995(3) 0.3742(2) 0.52300(19) 0.0376(11) Uani 1 1 d . U . . .
H19A H 0.855666 0.360650 0.508108 0.045 Uiso 1 1 calc R U . . .
C20A C 0.7707(3) 0.3375(2) 0.5647(2) 0.0394(12) Uani 1 1 d . U . . .
H20A H 0.778364 0.301325 0.555018 0.047 Uiso 1 1 calc R U . . .
C21A C 0.8302(4) 0.3525(2) 0.6096(2) 0.0510(15) Uani 1 1 d . U . . .
H21G H 0.800197 0.345426 0.641658 0.061 Uiso 1 1 calc R U . . .
H21H H 0.888213 0.334738 0.608704 0.061 Uiso 1 1 calc R U . . .
C22A C 0.8413(3) 0.4085(2) 0.6012(2) 0.0420(12) Uani 1 1 d . U . . .
C23A C 0.8232(3) 0.4217(2) 0.5514(2) 0.0391(12) Uani 1 1 d . U . . .
C24A C 0.8284(4) 0.4709(2) 0.5355(3) 0.0526(15) Uani 1 1 d . U . . .
H24A H 0.816134 0.478978 0.501789 0.063 Uiso 1 1 calc R U . . .
C25A C 0.8520(4) 0.5099(3) 0.5696(3) 0.0618(18) Uani 1 1 d . U . . .
H25A H 0.855032 0.544063 0.559129 0.074 Uiso 1 1 calc R U . . .
C26A C 0.8708(4) 0.4966(3) 0.6191(3) 0.066(2) Uani 1 1 d . U . . .
H26A H 0.887025 0.522311 0.641995 0.079 Uiso 1 1 calc R U . . .
C27A C 0.8662(4) 0.4466(3) 0.6356(3) 0.0568(16) Uani 1 1 d . U . . .
H27A H 0.879592 0.438363 0.669164 0.068 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 0.0033 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
O1 Ni1 N2B 89.77(15) . . ?
O1 Ni1 N2D 88.80(15) . . ?
N2B Ni1 N2D 178.11(15) . . ?
O1 Ni1 N2C 92.19(14) . . ?
N2B Ni1 N2C 88.69(15) . . ?
N2D Ni1 N2C 90.13(15) . . ?
O1 Ni1 N2A 89.40(14) . . ?
N2B Ni1 N2A 91.39(15) . . ?
N2D Ni1 N2A 89.83(15) . . ?
N2C Ni1 N2A 178.41(15) . . ?
O1 Ni1 Cl1 178.18(10) . . ?
N2B Ni1 Cl1 90.85(11) . . ?
N2D Ni1 Cl1 90.62(11) . . ?
N2C Ni1 Cl1 89.54(11) . . ?
N2A Ni1 Cl1 88.87(12) . . ?
O2 Ni2 N11D 86.52(15) . . ?
O2 Ni2 N11A 88.62(14) . . ?
N11D Ni2 N11A 89.32(15) . . ?
O2 Ni2 N11B 85.92(15) . . ?
N11D Ni2 N11B 172.39(16) . . ?
N11A Ni2 N11B 91.42(15) . . ?
O2 Ni2 N11C 89.03(14) . . ?
N11D Ni2 N11C 91.50(15) . . ?
N11A Ni2 N11C 177.46(15) . . ?
N11B Ni2 N11C 87.45(16) . . ?
O2 Ni2 Cl2 178.69(11) . . ?
N11D Ni2 Cl2 92.55(12) . . ?
N11A Ni2 Cl2 92.30(11) . . ?
N11B Ni2 Cl2 94.99(12) . . ?
N11C Ni2 Cl2 90.07(11) . . ?
N2B C1B C6B 122.1(4) . . ?
C3B N2B C1B 118.0(4) . . ?
C3B N2B Ni1 120.7(3) . . ?
C1B N2B Ni1 120.5(3) . . ?
N2B C3B C4B 123.7(5) . . ?
C5B C4B C3B 118.5(5) . . ?
C4B C5B C6B 119.5(5) . . ?
C5B C6B C1B 118.0(5) . . ?
C5B C6B C7B 118.9(4) . . ?
C1B C6B C7B 123.0(4) . . ?
O8B C7B O9B 123.9(5) . . ?
O8B C7B C6B 123.1(5) . . ?
O9B C7B C6B 113.1(4) . . ?
C7B O9B C20B 116.2(4) . . ?
N11B C10B C15B 124.1(4) . . ?
C10B N11B C12B 118.2(4) . . ?
C10B N11B Ni2 118.6(3) . . ?
C12B N11B Ni2 122.9(4) . . ?
N11B C12B C13B 121.7(5) . . ?
C14B C13B C12B 119.6(5) . . ?
C13B C14B C15B 119.6(5) . . ?
C10B C15B C14B 116.8(5) . . ?
C10B C15B C16B 124.7(4) . . ?
C14B C15B C16B 118.4(5) . . ?
O17B C16B N18B 122.2(5) . . ?
O17B C16B C15B 120.9(5) . . ?
N18B C16B C15B 116.8(4) . . ?
C16B N18B C19B 120.2(4) . . ?
N18B C19B C23B 113.4(4) . . ?
N18B C19B C20B 117.1(4) . . ?
C23B C19B C20B 103.8(4) . . ?
O9B C20B C21B 109.6(5) . . ?
O9B C20B C19B 107.8(4) . . ?
C21B C20B C19B 104.7(5) . . ?
C22B C21B C20B 103.9(4) . . ?
C23B C22B C27B 118.3(7) . . ?
C23B C22B C21B 111.4(5) . . ?
C27B C22B C21B 130.3(6) . . ?
C24B C23B C22B 122.8(6) . . ?
C24B C23B C19B 127.8(5) . . ?
C22B C23B C19B 109.3(5) . . ?
C23B C24B C25B 116.8(7) . . ?
C26B C25B C24B 120.3(8) . . ?
C25B C26B C27B 124.0(7) . . ?
C26B C27B C22B 117.7(7) . . ?
N2C C1C C6C 121.8(4) . . ?
C3C N2C C1C 118.4(4) . . ?
C3C N2C Ni1 119.5(3) . . ?
C1C N2C Ni1 122.0(3) . . ?
N2C C3C C4C 113.3(5) . . ?
C5C C4C C3C 136.0(7) . . ?
C4C C5C C6C 110.9(5) . . ?
C1C C6C C5C 119.4(5) . . ?
C1C C6C C7C 121.7(4) . . ?
C5C C6C C7C 118.8(4) . . ?
O8C C7C O9C 125.4(5) . . ?
O8C C7C C6C 123.5(5) . . ?
O9C C7C C6C 111.0(4) . . ?
C7C O9C C20C 116.9(4) . . ?
N11C C10C C15C 122.5(4) . . ?
C10C N11C C12C 118.1(4) . . ?
C10C N11C Ni2 121.0(3) . . ?
C12C N11C Ni2 120.9(3) . . ?
N11C C12C C13C 122.9(5) . . ?
C14C C13C C12C 117.8(5) . . ?
C13C C14C C15C 120.4(5) . . ?
C14C C15C C10C 118.2(5) . . ?
C14C C15C C16C 121.6(4) . . ?
C10C C15C C16C 119.8(4) . . ?
O17C C16C N18C 124.3(5) . . ?
O17C C16C C15C 119.7(5) . . ?
N18C C16C C15C 115.9(4) . . ?
C16C N18C C19C 121.6(4) . . ?
N18C C19C C23C 114.4(4) . . ?
N18C C19C C20C 115.9(4) . . ?
C23C C19C C20C 102.3(4) . . ?
O9C C20C C21C 109.2(4) . . ?
O9C C20C C19C 106.1(4) . . ?
C21C C20C C19C 104.7(5) . . ?
C20C C21C C22C 102.6(4) . . ?
C27C C22C C23C 120.2(6) . . ?
C27C C22C C21C 130.5(6) . . ?
C23C C22C C21C 109.2(5) . . ?
C24C C23C C22C 120.6(6) . . ?
C24C C23C C19C 129.5(5) . . ?
C22C C23C C19C 109.8(5) . . ?
C23C C24C C25C 118.9(7) . . ?
C26C C25C C24C 119.9(7) . . ?
C25C C26C C27C 121.2(7) . . ?
C22C C27C C26C 119.1(7) . . ?
N2D C1D C6D 122.6(4) . . ?
C1D N2D C3D 118.1(4) . . ?
C1D N2D Ni1 119.7(3) . . ?
C3D N2D Ni1 121.6(3) . . ?
N2D C3D C4D 120.7(5) . . ?
C5D C4D C3D 121.4(5) . . ?
C4D C5D C6D 117.9(5) . . ?
C5D C6D C1D 119.3(5) . . ?
C5D C6D C7D 119.1(5) . . ?
C1D C6D C7D 121.3(5) . . ?
O8D C7D O9D 123.7(5) . . ?
O8D C7D C6D 124.9(5) . . ?
O9D C7D C6D 111.4(4) . . ?
C7D O9D C20D 118.3(4) . . ?
N11D C10D C15D 123.4(4) . . ?
C12D N11D C10D 117.5(4) . . ?
C12D N11D Ni2 121.5(3) . . ?
C10D N11D Ni2 121.0(3) . . ?
N11D C12D C13D 123.6(5) . . ?
C14D C13D C12D 118.4(5) . . ?
C13D C14D C15D 120.3(5) . . ?
C14D C15D C10D 116.8(5) . . ?
C14D C15D C16D 120.0(5) . . ?
C10D C15D C16D 122.8(4) . . ?
O17D C16D N18D 123.1(5) . . ?
O17D C16D C15D 119.9(5) . . ?
N18D C16D C15D 117.0(4) . . ?
C16D N18D C19D 121.7(4) . . ?
N18D C19D C23D 111.2(4) . . ?
N18D C19D C20D 116.6(4) . . ?
C23D C19D C20D 104.3(5) . . ?
O9D C20D C21D 106.4(5) . . ?
O9D C20D C19D 111.1(4) . . ?
C21D C20D C19D 108.4(5) . . ?
C20D C21D C22D 104.9(5) . . ?
C27D C22D C23D 122.1(8) . . ?
C27D C22D C21D 127.4(7) . . ?
C23D C22D C21D 110.5(6) . . ?
C24D C23D C22D 121.7(7) . . ?
C24D C23D C19D 127.4(6) . . ?
C22D C23D C19D 111.0(6) . . ?
C23D C24D C25D 116.4(8) . . ?
C26D C25D C24D 118.2(8) . . ?
C25D C26D C27D 126.3(8) . . ?
C26D C27D C22D 115.3(8) . . ?
C3E C2E O1E 108.1(11) . . ?
C2F O1F C6F 112.7(8) . . ?
C3F C2F O1F 112.5(8) . . ?
C2F C3F O4F 116.2(7) . . ?
C3F O4F C5F 115.1(7) . . ?
C6F C5F O4F 107.3(7) . . ?
O1F C6F C5F 107.3(7) . . ?
C2G O1G C6G 109.7(10) . . ?
O1G C2G C3G 106.4(10) . . ?
O4G C3G C2G 112.0(10) . . ?
C3G O4G C5G 106.4(10) . . ?
O4G C5G C6G 109.2(10) . . ?
C5G C6G O1G 105.9(10) . . ?
C2H O1H C6H 113.5(8) . . ?
C3H C2H O1H 111.6(6) . . ?
C2H C3H O4H 115.9(8) . . ?
C3H O4H C5H 111.2(8) . . ?
C6H C5H O4H 107.9(8) . . ?
C5H C6H O1H 111.3(7) . . ?
C2I O1I C6I 110.7(10) . . ?
C3I C2I O1I 107.7(10) . . ?
C2I C3I O4I 108.8(8) . . ?
C3I O4I C5I 114.8(11) . . ?
C6I C5I O4I 113.9(10) . . ?
C5I C6I O1I 110.8(9) . . ?
N2A C1A C6A 123.3(4) . . ?
C1A N2A C3A 117.3(4) . . ?
C1A N2A Ni1 121.9(3) . . ?
C3A N2A Ni1 120.6(3) . . ?
N2A C3A C4A 123.4(5) . . ?
C5A C4A C3A 119.0(5) . . ?
C4A C5A C6A 120.3(5) . . ?
C5A C6A C1A 116.8(5) . . ?
C5A C6A C7A 121.6(4) . . ?
C1A C6A C7A 121.6(5) . . ?
O8A C7A O9A 124.3(5) . . ?
O8A C7A C6A 123.2(5) . . ?
O9A C7A C6A 112.4(4) . . ?
C7A O9A C20A 118.3(4) . . ?
N11A C10A C15A 122.3(4) . . ?
C10A N11A C12A 118.5(4) . . ?
C10A N11A Ni2 119.6(3) . . ?
C12A N11A Ni2 121.8(3) . . ?
N11A C12A C13A 117.1(5) . . ?
C14A C13A C12A 128.5(6) . . ?
C13A C14A C15A 114.4(5) . . ?
C14A C15A C10A 119.2(5) . . ?
C14A C15A C16A 120.6(5) . . ?
C10A C15A C16A 120.0(4) . . ?
O17A C16A N18A 122.8(5) . . ?
O17A C16A C15A 120.7(5) . . ?
N18A C16A C15A 116.3(4) . . ?
C16A N18A C19A 123.2(4) . . ?
N18A C19A C23A 114.5(4) . . ?
N18A C19A C20A 116.4(5) . . ?
C23A C19A C20A 102.8(4) . . ?
O9A C20A C19A 106.8(4) . . ?
O9A C20A C21A 108.3(4) . . ?
C19A C20A C21A 104.0(5) . . ?
C22A C21A C20A 101.4(4) . . ?
C23A C22A C27A 119.5(6) . . ?
C23A C22A C21A 111.4(5) . . ?
C27A C22A C21A 129.1(6) . . ?
C24A C23A C22A 121.3(6) . . ?
C24A C23A C19A 130.1(5) . . ?
C22A C23A C19A 108.6(5) . . ?
C23A C24A C25A 120.1(6) . . ?
C26A C25A C24A 118.6(7) . . ?
C27A C26A C25A 121.9(7) . . ?
C26A C27A C22A 118.7(6) . . ?
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 2.3859(14) . ?
O1 Ni1 2.060(3) . ?
Ni1 N2B 2.117(4) . ?
Ni1 N2D 2.117(4) . ?
Ni1 N2C 2.133(4) . ?
Ni1 N2A 2.135(4) . ?
O2 Ni2 2.100(3) . ?
Cl2 Ni2 2.3744(14) . ?
Ni2 N11D 2.105(4) . ?
Ni2 N11A 2.118(4) . ?
Ni2 N11B 2.121(4) . ?
Ni2 N11C 2.124(4) . ?
C1B N2B 1.337(6) . ?
C1B C6B 1.389(6) . ?
N2B C3B 1.326(6) . ?
C3B C4B 1.365(7) . ?
C4B C5B 1.364(8) . ?
C5B C6B 1.387(7) . ?
C6B C7B 1.479(7) . ?
C7B O8B 1.207(6) . ?
C7B O9B 1.337(6) . ?
O9B C20B 1.440(6) . ?
C10B N11B 1.339(6) . ?
C10B C15B 1.382(7) . ?
N11B C12B 1.340(6) . ?
C12B C13B 1.387(8) . ?
C13B C14B 1.369(9) . ?
C14B C15B 1.402(7) . ?
C15B C16B 1.492(7) . ?
C16B O17B 1.221(6) . ?
C16B N18B 1.359(7) . ?
N18B C19B 1.438(6) . ?
C19B C23B 1.513(8) . ?
C19B C20B 1.548(7) . ?
C20B C21B 1.534(8) . ?
C21B C22B 1.493(9) . ?
C22B C23B 1.395(8) . ?
C22B C27B 1.411(10) . ?
C23B C24B 1.383(8) . ?
C24B C25B 1.419(10) . ?
C25B C26B 1.327(13) . ?
C26B C27B 1.378(12) . ?
C1C N2C 1.341(6) . ?
C1C C6C 1.388(6) . ?
N2C C3C 1.336(6) . ?
C3C C4C 1.348(8) . ?
C4C C5C 1.219(9) . ?
C5C C6C 1.389(7) . ?
C6C C7C 1.498(7) . ?
C7C O8C 1.181(6) . ?
C7C O9C 1.334(6) . ?
O9C C20C 1.445(6) . ?
C10C N11C 1.333(6) . ?
C10C C15C 1.387(6) . ?
N11C C12C 1.345(6) . ?
C12C C13C 1.382(7) . ?
C13C C14C 1.372(8) . ?
C14C C15C 1.375(7) . ?
C15C C16C 1.502(7) . ?
C16C O17C 1.219(6) . ?
C16C N18C 1.338(6) . ?
N18C C19C 1.449(7) . ?
C19C C23C 1.498(8) . ?
C19C C20C 1.531(7) . ?
C20C C21C 1.515(8) . ?
C21C C22C 1.522(9) . ?
C22C C27C 1.369(9) . ?
C22C C23C 1.403(8) . ?
C23C C24C 1.380(9) . ?
C24C C25C 1.401(10) . ?
C25C C26C 1.374(11) . ?
C26C C27C 1.391(11) . ?
C1D N2D 1.338(6) . ?
C1D C6D 1.395(7) . ?
N2D C3D 1.357(6) . ?
C3D C4D 1.404(8) . ?
C4D C5D 1.345(8) . ?
C5D C6D 1.393(7) . ?
C6D C7D 1.469(8) . ?
C7D O8D 1.186(6) . ?
C7D O9D 1.350(6) . ?
O9D C20D 1.451(6) . ?
C10D N11D 1.339(6) . ?
C10D C15D 1.398(6) . ?
N11D C12D 1.330(6) . ?
C12D C13D 1.382(7) . ?
C13D C14D 1.360(8) . ?
C14D C15D 1.396(7) . ?
C15D C16D 1.494(7) . ?
C16D O17D 1.211(6) . ?
C16D N18D 1.334(7) . ?
N18D C19D 1.465(6) . ?
C19D C23D 1.511(8) . ?
C19D C20D 1.514(8) . ?
C20D C21D 1.505(9) . ?
C21D C22D 1.508(10) . ?
C22D C27D 1.375(9) . ?
C22D C23D 1.381(9) . ?
C23D C24D 1.376(10) . ?
C24D C25D 1.455(13) . ?
C25D C26D 1.329(13) . ?
C26D C27D 1.371(13) . ?
O1E C2E 1.427(16) . ?
C2E C3E 1.421(10) . ?
O1F C2F 1.407(9) . ?
O1F C6F 1.417(8) . ?
C2F C3F 1.374(8) . ?
C3F O4F 1.374(8) . ?
O4F C5F 1.443(8) . ?
C5F C6F 1.419(8) . ?
O1G C2G 1.376(10) . ?
O1G C6G 1.456(11) . ?
C2G C3G 1.395(10) . ?
C3G O4G 1.378(10) . ?
O4G C5G 1.430(10) . ?
C5G C6G 1.448(11) . ?
O1H C2H 1.445(10) . ?
O1H C6H 1.461(10) . ?
C2H C3H 1.370(7) . ?
C3H O4H 1.402(9) . ?
O4H C5H 1.437(10) . ?
C5H C6H 1.388(10) . ?
O1I C2I 1.420(11) . ?
O1I C6I 1.444(11) . ?
C2I C3I 1.397(8) . ?
C3I O4I 1.403(11) . ?
O4I C5I 1.413(11) . ?
C5I C6I 1.379(10) . ?
C1A N2A 1.328(6) . ?
C1A C6A 1.402(6) . ?
N2A C3A 1.346(6) . ?
C3A C4A 1.361(8) . ?
C4A C5A 1.354(8) . ?
C5A C6A 1.387(7) . ?
C6A C7A 1.484(7) . ?
C7A O8A 1.207(6) . ?
C7A O9A 1.317(6) . ?
O9A C20A 1.461(6) . ?
C10A N11A 1.335(6) . ?
C10A C15A 1.387(7) . ?
N11A C12A 1.343(6) . ?
C12A C13A 1.353(8) . ?
C13A C14A 1.293(8) . ?
C14A C15A 1.386(7) . ?
C15A C16A 1.501(7) . ?
C16A O17A 1.220(6) . ?
C16A N18A 1.350(7) . ?
N18A C19A 1.435(7) . ?
C19A C23A 1.498(8) . ?
C19A C20A 1.529(7) . ?
C20A C21A 1.536(8) . ?
C21A C22A 1.493(9) . ?
C22A C23A 1.394(8) . ?
C22A C27A 1.405(9) . ?
C23A C24A 1.359(8) . ?
C24A C25A 1.410(10) . ?
C25A C26A 1.389(11) . ?
C26A C27A 1.382(11) . ?
