#------------------------------------------------------------------------------
#$Date: 2017-11-08 02:17:55 +0200 (Wed, 08 Nov 2017) $
#$Revision: 202916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/67/4126705.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_4126705
loop_
_publ_author_name
'Manz, Dennis-Helmut'
'Duan, Peng-Cheng'
'Dechert, Sebastian'
'Demeshko, Serhiy'
'Oswald, Rainer'
'John, Michael'
'Mata, Ricardo A.'
'Meyer, Franc'
_publ_section_title
;
 Pairwise H2/D2 Exchange and H2 Substitution at a Bimetallic Dinickel(II)
 Complex Featuring Two Terminal Hydrides.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b08629
_journal_year                    2017
_chemical_formula_moiety
'C39 H55 N6 Ni2 -, C28 H40.58 K O8 +, C4 H10 O'
_chemical_formula_sum            'C71 H105.58 K N6 Ni2 O9'
_chemical_formula_weight         1343.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.7290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.6234(4)
_cell_length_b                   23.4343(3)
_cell_length_c                   23.2487(3)
_cell_measurement_reflns_used    82295
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.688
_cell_measurement_theta_min      1.159
_cell_volume                     14455.5(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2015)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            82295
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.688
_diffrn_reflns_theta_min         1.159
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.8795
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       block
_exptl_crystal_F_000             5765
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         13658
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0427P)²+22.4791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11503
_reflns_number_total             13658
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b08629_si_002.cif
_cod_data_source_block           2KDB18C6-pd184
_cod_database_code               4126705
_shelx_shelxl_version_number     2016/6
_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   0.746
_shelx_estimated_absorpt_t_max   0.878
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.02055(2) 0.68453(2) 0.66660(2) 0.02382(7) Uani 1 1 d . . . . .
H1 H 0.0000(13) 0.6423(14) 0.7047(14) 0.080 Uiso 1 1 d . U . . .
N1 N 0.00896(6) 0.73952(7) 0.72321(7) 0.0245(3) Uani 1 1 d . . . . .
N2 N 0.04653(7) 0.74821(7) 0.62636(7) 0.0264(4) Uani 1 1 d . . . . .
N3 N 0.03449(7) 0.62841(7) 0.61282(7) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.000000 0.83087(12) 0.750000 0.0299(6) Uani 1 2 d S T P . .
H1A H -0.000001 0.871408 0.749999 0.036 Uiso 1 2 calc R U P . .
C2 C 0.01489(8) 0.79443(8) 0.70757(9) 0.0264(4) Uani 1 1 d . . . . .
C3 C 0.03733(9) 0.80414(9) 0.65154(9) 0.0315(5) Uani 1 1 d . . . . .
H3A H 0.013882 0.826565 0.625118 0.038 Uiso 1 1 calc R U . . .
H3B H 0.069343 0.825560 0.658067 0.038 Uiso 1 1 calc R U . . .
C4 C 0.07390(8) 0.74464(9) 0.58170(9) 0.0276(4) Uani 1 1 d . . . . .
C5 C 0.08279(8) 0.69166(9) 0.55583(9) 0.0292(5) Uani 1 1 d . . . . .
H5 H 0.105052 0.692170 0.525924 0.035 Uiso 1 1 calc R U . . .
C6 C 0.06283(8) 0.63819(9) 0.56877(9) 0.0282(4) Uani 1 1 d . . . . .
C7 C 0.09633(9) 0.79746(10) 0.55682(10) 0.0347(5) Uani 1 1 d . . . . .
H7A H 0.117623 0.786468 0.526220 0.052 Uiso 1 1 calc R U . . .
H7B H 0.116739 0.817729 0.587328 0.052 Uiso 1 1 calc R U . . .
H7C H 0.069180 0.822458 0.540771 0.052 Uiso 1 1 calc R U . . .
C8 C 0.07378(10) 0.58950(10) 0.52879(10) 0.0377(5) Uani 1 1 d . . . . .
H8A H 0.097382 0.602413 0.501324 0.056 Uiso 1 1 calc R U . . .
H8B H 0.042331 0.576969 0.507671 0.056 Uiso 1 1 calc R U . . .
H8C H 0.088701 0.557622 0.551512 0.056 Uiso 1 1 calc R U . . .
C9 C 0.01526(8) 0.57118(8) 0.61960(9) 0.0279(4) Uani 1 1 d . . . . .
C10 C -0.03016(8) 0.55463(9) 0.58963(9) 0.0292(5) Uani 1 1 d . . . . .
C11 C -0.04862(9) 0.49974(9) 0.59844(10) 0.0357(5) Uani 1 1 d . . . . .
H11 H -0.079600 0.488141 0.578687 0.043 Uiso 1 1 calc R U . . .
C12 C -0.02236(10) 0.46216(10) 0.63555(11) 0.0420(6) Uani 1 1 d . . . . .
H12 H -0.035087 0.424815 0.640817 0.050 Uiso 1 1 calc R U . . .
C13 C 0.02221(10) 0.47881(10) 0.66485(11) 0.0420(6) Uani 1 1 d . . . . .
H13 H 0.039866 0.452853 0.690574 0.050 Uiso 1 1 calc R U . . .
C14 C 0.04190(9) 0.53324(10) 0.65738(10) 0.0360(5) Uani 1 1 d . . . . .
C15 C -0.06037(9) 0.59557(9) 0.54969(10) 0.0335(5) Uani 1 1 d . . . . .
H15 H -0.038042 0.628640 0.542333 0.040 Uiso 1 1 calc R U . . .
C16 C -0.10478(13) 0.61837(14) 0.57897(14) 0.0670(9) Uani 1 1 d . . . . .
H16A H -0.122327 0.647225 0.554289 0.101 Uiso 1 1 calc R U . . .
H16B H -0.092863 0.635656 0.615991 0.101 Uiso 1 1 calc R U . . .
H16C H -0.127980 0.587042 0.585640 0.101 Uiso 1 1 calc R U . . .
C17 C -0.07789(11) 0.56940(12) 0.49133(12) 0.0505(7) Uani 1 1 d . . . . .
H17A H -0.094659 0.598659 0.466500 0.076 Uiso 1 1 calc R U . . .
H17B H -0.101547 0.538242 0.496959 0.076 Uiso 1 1 calc R U . . .
H17C H -0.048706 0.554482 0.473073 0.076 Uiso 1 1 calc R U . . .
C18 C 0.09139(11) 0.55015(12) 0.69001(12) 0.0497(7) Uani 1 1 d . . . . .
H18 H 0.100393 0.589300 0.677170 0.060 Uiso 1 1 calc R U . . .
C19 C 0.08786(15) 0.55171(19) 0.75349(14) 0.0812(11) Uani 1 1 d . . . . .
H19A H 0.120711 0.562068 0.772783 0.122 Uiso 1 1 calc R U . . .
H19B H 0.077873 0.514030 0.766845 0.122 Uiso 1 1 calc R U . . .
H19C H 0.062668 0.580059 0.762677 0.122 Uiso 1 1 calc R U . . .
C20 C 0.13414(14) 0.5093(2) 0.6765(2) 0.1100(17) Uani 1 1 d . . . . .
H20A H 0.166511 0.524820 0.692457 0.165 Uiso 1 1 calc R U . . .
H20B H 0.134518 0.505144 0.634557 0.165 Uiso 1 1 calc R U . . .
H20C H 0.128613 0.471915 0.693757 0.165 Uiso 1 1 calc R U . . .
Ni2 Ni 0.50343(2) 0.67090(2) 0.83763(2) 0.03011(8) Uani 1 1 d . . . . .
H2 H 0.5132(13) 0.6287(14) 0.7947(14) 0.080 Uiso 1 1 d . U . . .
N11 N 0.49924(7) 0.72646(7) 0.77916(8) 0.0329(4) Uani 1 1 d . . . . .
N12 N 0.49199(7) 0.73426(8) 0.88695(9) 0.0381(5) Uani 1 1 d . . . . .
N13 N 0.50443(7) 0.61472(8) 0.89437(8) 0.0321(4) Uani 1 1 d . . . . .
C21 C 0.500000 0.81742(14) 0.750000 0.0476(9) Uani 1 2 d S T P . .
H21 H 0.500001 0.857961 0.750000 0.057 Uiso 1 2 calc R U P . .
C22 C 0.49808(9) 0.78142(10) 0.79690(12) 0.0408(6) Uani 1 1 d . . . . .
C23 C 0.49389(11) 0.79059(10) 0.85974(12) 0.0470(6) Uani 1 1 d . . . . .
H23A H 0.523342 0.812338 0.876769 0.056 Uiso 1 1 calc R U . . .
H23B H 0.462956 0.812449 0.865837 0.056 Uiso 1 1 calc R U . . .
C24 C 0.48087(9) 0.73017(11) 0.94103(11) 0.0417(6) Uani 1 1 d . . . . .
C25 C 0.47887(9) 0.67751(11) 0.96896(11) 0.0428(6) Uani 1 1 d . . . . .
H25 H 0.467907 0.678317 1.006811 0.051 Uiso 1 1 calc R U . . .
C26 C 0.49107(9) 0.62372(11) 0.94792(10) 0.0366(5) Uani 1 1 d . . . . .
C27 C 0.46875(11) 0.78276(12) 0.97484(13) 0.0548(8) Uani 1 1 d . . . . .
H27A H 0.463324 0.771922 1.014566 0.082 Uiso 1 1 calc R U . . .
H27B H 0.438175 0.800748 0.956783 0.082 Uiso 1 1 calc R U . . .
H27C H 0.496908 0.809726 0.975108 0.082 Uiso 1 1 calc R U . . .
C28 C 0.48863(11) 0.57391(11) 0.98888(11) 0.0464(6) Uani 1 1 d . . . . .
H28A H 0.482315 0.588014 1.027303 0.070 Uiso 1 1 calc R U . . .
H28B H 0.520711 0.553195 0.991099 0.070 Uiso 1 1 calc R U . . .
H28C H 0.461292 0.548211 0.974791 0.070 Uiso 1 1 calc R U . . .
C29 C 0.51925(8) 0.55761(9) 0.87999(9) 0.0294(5) Uani 1 1 d . . . . .
C30 C 0.48278(9) 0.51842(10) 0.85783(9) 0.0324(5) Uani 1 1 d . . . . .
C31 C 0.49817(9) 0.46381(10) 0.84326(10) 0.0365(5) Uani 1 1 d . . . . .
H31 H 0.473847 0.437151 0.827652 0.044 Uiso 1 1 calc R U . . .
C32 C 0.54811(10) 0.44787(10) 0.85113(10) 0.0380(5) Uani 1 1 d . . . . .
H32 H 0.557911 0.410268 0.841653 0.046 Uiso 1 1 calc R U . . .
C33 C 0.58380(9) 0.48661(10) 0.87277(10) 0.0366(5) Uani 1 1 d . . . . .
H33 H 0.618158 0.475371 0.878112 0.044 Uiso 1 1 calc R U . . .
C34 C 0.57024(9) 0.54208(9) 0.88696(9) 0.0319(5) Uani 1 1 d . . . . .
C35 C 0.42780(9) 0.53471(11) 0.84683(11) 0.0416(6) Uani 1 1 d . . . . .
H35 H 0.422682 0.571616 0.867133 0.050 Uiso 1 1 calc R U . . .
C36 C 0.41468(10) 0.54428(13) 0.78281(12) 0.0512(7) Uani 1 1 d . . . . .
H36A H 0.379598 0.557010 0.776413 0.077 Uiso 1 1 calc R U . . .
H36B H 0.418953 0.508522 0.761902 0.077 Uiso 1 1 calc R U . . .
H36C H 0.436998 0.573484 0.768749 0.077 Uiso 1 1 calc R U . . .
C37 C 0.39272(12) 0.49023(17) 0.87072(15) 0.0738(10) Uani 1 1 d . . . . .
H37A H 0.358010 0.504506 0.866923 0.111 Uiso 1 1 calc R U . . .
H37B H 0.403110 0.483190 0.911522 0.111 Uiso 1 1 calc R U . . .
H37C H 0.394640 0.454583 0.848970 0.111 Uiso 1 1 calc R U . . .
C38 C 0.61079(9) 0.58431(10) 0.90865(11) 0.0399(6) Uani 1 1 d . . . . .
H38 H 0.594819 0.622926 0.908724 0.048 Uiso 1 1 calc R U . . .
C39 C 0.65331(11) 0.58717(13) 0.86897(13) 0.0557(7) Uani 1 1 d . . . . .
H39A H 0.677700 0.616308 0.883095 0.084 Uiso 1 1 calc R U . . .
H39B H 0.639535 0.597057 0.829846 0.084 Uiso 1 1 calc R U . . .
H39C H 0.670126 0.550000 0.868366 0.084 Uiso 1 1 calc R U . . .
C40 C 0.63170(12) 0.57156(15) 0.97013(13) 0.0614(8) Uani 1 1 d . . . . .
H40A H 0.656230 0.600997 0.983066 0.092 Uiso 1 1 calc R U . . .
H40B H 0.648255 0.534175 0.971417 0.092 Uiso 1 1 calc R U . . .
H40C H 0.604104 0.571286 0.995536 0.092 Uiso 1 1 calc R U . . .
K1 K 0.25104(2) 0.74586(3) 0.79708(3) 0.04401(14) Uani 1 1 d . . . . .
O1 O 0.24090(6) 0.71530(8) 0.68411(8) 0.0449(4) Uani 1 1 d . . . . .
O2 O 0.32974(6) 0.71385(8) 0.73679(8) 0.0433(4) Uani 1 1 d . . . . .
O3 O 0.34573(6) 0.73796(8) 0.85595(8) 0.0438(4) Uani 1 1 d . . . . .
O4 O 0.26099(7) 0.77097(8) 0.91332(8) 0.0489(4) Uani 1 1 d . . . . .
O5 O 0.17022(6) 0.76066(8) 0.86568(8) 0.0479(4) Uani 1 1 d . . . . .
O6 O 0.15493(6) 0.73216(8) 0.74606(8) 0.0436(4) Uani 1 1 d . . . . .
O7 O 0.24198(8) 0.63127(8) 0.80678(9) 0.0579(5) Uani 1 1 d . . . . .
C41 C 0.27974(9) 0.72701(11) 0.65011(12) 0.0427(6) Uani 1 1 d . . . . .
C42 C 0.27409(11) 0.73810(13) 0.59216(12) 0.0541(7) Uani 1 1 d . . . . .
H42 H 0.241434 0.738860 0.572347 0.065 Uiso 1 1 calc R U . . .
C43 C 0.31655(12) 0.74829(15) 0.56236(13) 0.0623(8) Uani 1 1 d . . . . .
H43 H 0.312691 0.756035 0.522125 0.075 Uiso 1 1 calc R U . . .
C44 C 0.36347(11) 0.74723(14) 0.59041(13) 0.0566(7) Uani 1 1 d . . . . .
H44 H 0.392143 0.754035 0.569620 0.068 Uiso 1 1 calc R U . . .
C45 C 0.36965(10) 0.73627(12) 0.64916(12) 0.0463(6) Uani 1 1 d . . . . .
H45 H 0.402445 0.735699 0.668634 0.056 Uiso 1 1 calc R U . . .
C46 C 0.32812(9) 0.72624(10) 0.67915(11) 0.0385(5) Uani 1 1 d . . . . .
C47 C 0.37894(9) 0.71067(12) 0.76775(11) 0.0430(6) Uani 1 1 d . . . . .
H47A H 0.395951 0.748220 0.767317 0.052 Uiso 1 1 calc R U . . .
H47B H 0.400085 0.682216 0.749544 0.052 Uiso 1 1 calc R U . . .
C48 C 0.37149(9) 0.69353(11) 0.82815(12) 0.0458(6) Uani 1 1 d . . . . .
H48A H 0.351496 0.657897 0.828012 0.055 Uiso 1 1 calc R U . . .
H48B H 0.404573 0.686270 0.849549 0.055 Uiso 1 1 calc R U . . .
C49 C 0.33997(10) 0.72548(13) 0.91492(12) 0.0507(7) Uani 1 1 d . . . . .
H49A H 0.373498 0.721376 0.936313 0.061 Uiso 1 1 calc R U . . .
H49B H 0.321458 0.689116 0.917971 0.061 Uiso 1 1 calc R U . . .
C50 C 0.31156(10) 0.77278(14) 0.94022(12) 0.0533(7) Uani 1 1 d . . . . .
H50A H 0.311363 0.767714 0.982478 0.064 Uiso 1 1 calc R U . . .
H50B H 0.327420 0.809956 0.932695 0.064 Uiso 1 1 calc R U . . .
C51 C 0.22632(11) 0.80888(13) 0.93226(11) 0.0488(7) Uani 1 1 d . . . . .
C52 C 0.23728(13) 0.85123(15) 0.97224(12) 0.0612(8) Uani 1 1 d . . . . .
H52 H 0.270779 0.856193 0.988942 0.073 Uiso 1 1 calc R U . . .
C53 C 0.19864(15) 0.88696(17) 0.98810(13) 0.0717(10) Uani 1 1 d . . . . .
H53 H 0.206178 0.916755 1.015152 0.086 Uiso 1 1 calc R U . . .
C54 C 0.15016(14) 0.87948(17) 0.96511(13) 0.0707(10) Uani 1 1 d . . . . .
H54 H 0.124091 0.903339 0.977003 0.085 Uiso 1 1 calc R U . . .
C55 C 0.13905(12) 0.83715(14) 0.92451(13) 0.0588(8) Uani 1 1 d . . . . .
H55 H 0.105317 0.832108 0.908590 0.071 Uiso 1 1 calc R U . . .
C56 C 0.17681(11) 0.80207(13) 0.90694(12) 0.0487(7) Uani 1 1 d . . . . .
C57 C 0.12103(9) 0.75500(14) 0.83482(13) 0.0535(7) Uani 1 1 d . . . . .
H57A H 0.110327 0.791912 0.817087 0.064 Uiso 1 1 calc R U . . .
H57B H 0.095891 0.743363 0.861638 0.064 Uiso 1 1 calc R U . . .
C58 C 0.12470(10) 0.71095(13) 0.78934(13) 0.0520(7) Uani 1 1 d . . . . .
H58A H 0.140023 0.675778 0.806625 0.062 Uiso 1 1 calc R U . . .
H58B H 0.090600 0.701420 0.771758 0.062 Uiso 1 1 calc R U . . .
C59 C 0.15672(9) 0.69226(12) 0.69999(13) 0.0478(7) Uani 1 1 d . . . . .
H59A H 0.122365 0.686384 0.681204 0.057 Uiso 1 1 calc R U . . .
H59B H 0.169346 0.655103 0.715423 0.057 Uiso 1 1 calc R U . . .
C60 C 0.19045(9) 0.71372(12) 0.65676(12) 0.0478(6) Uani 1 1 d . . . . .
H60A H 0.188875 0.688094 0.622801 0.057 Uiso 1 1 calc R U . . .
H60B H 0.179853 0.752392 0.643614 0.057 Uiso 1 1 calc R U . . .
C61A C 0.2590(10) 0.5935(7) 0.7707(7) 0.053(4) Uani 0.616(9) 1 d D . P A 1
H61A H 0.294158 0.602578 0.762901 0.064 Uiso 0.616(9) 1 calc R U P A 1
H61B H 0.237825 0.593374 0.733701 0.064 Uiso 0.616(9) 1 calc R U P A 1
C62A C 0.2566(7) 0.5361(5) 0.8005(5) 0.061(3) Uani 0.616(9) 1 d D . P A 1
H62A H 0.225573 0.515077 0.787008 0.073 Uiso 0.616(9) 1 calc R U P A 1
H62B H 0.286333 0.512311 0.793788 0.073 Uiso 0.616(9) 1 calc R U P A 1
C63A C 0.2564(4) 0.5526(3) 0.8635(3) 0.0761(19) Uani 0.616(9) 1 d D . P A 1
H63A H 0.235310 0.525772 0.883903 0.091 Uiso 0.616(9) 1 calc R U P A 1
H63B H 0.291039 0.551930 0.882462 0.091 Uiso 0.616(9) 1 calc R U P A 1
C64A C 0.2362(5) 0.6083(4) 0.8644(5) 0.066(3) Uani 0.616(9) 1 d D . P A 1
H64A H 0.255034 0.631776 0.894356 0.079 Uiso 0.616(9) 1 calc R U P A 1
H64B H 0.200290 0.607264 0.872332 0.079 Uiso 0.616(9) 1 calc R U P A 1
C61B C 0.2581(16) 0.5799(10) 0.7697(10) 0.046(4) Uani 0.384(9) 1 d D . P A 2
H61C H 0.239671 0.580905 0.730931 0.055 Uiso 0.384(9) 1 calc R U P A 2
H61D H 0.294700 0.581734 0.764957 0.055 Uiso 0.384(9) 1 calc R U P A 2
C62B C 0.2457(11) 0.5252(9) 0.8011(9) 0.069(6) Uani 0.384(9) 1 d D . P A 2
H62C H 0.220348 0.502306 0.777535 0.082 Uiso 0.384(9) 1 calc R U P A 2
H62D H 0.276290 0.501754 0.809747 0.082 Uiso 0.384(9) 1 calc R U P A 2
C63B C 0.2248(6) 0.5455(5) 0.8559(5) 0.0761(19) Uani 0.384(9) 1 d D . P A 2
H63C H 0.190096 0.531092 0.858371 0.091 Uiso 0.384(9) 1 calc R U P A 2
H63D H 0.246148 0.532000 0.890117 0.091 Uiso 0.384(9) 1 calc R U P A 2
C64B C 0.2252(6) 0.6054(6) 0.8529(7) 0.048(4) Uani 0.384(9) 1 d D . P A 2
H64C H 0.190213 0.618647 0.856227 0.058 Uiso 0.384(9) 1 calc R U P A 2
H64D H 0.245693 0.619534 0.887417 0.058 Uiso 0.384(9) 1 calc R U P A 2
O8A O 0.23868(17) 0.85186(18) 0.7716(3) 0.0661(12) Uani 0.712(7) 1 d . U P B 3
C65A C 0.1949(2) 0.8755(2) 0.7415(2) 0.0607(13) Uani 0.712(7) 1 d . U P B 3
H65A H 0.170385 0.845130 0.729380 0.073 Uiso 0.712(7) 1 calc R U P B 3
H65B H 0.203729 0.896561 0.706818 0.073 Uiso 0.712(7) 1 calc R U P B 3
C66A C 0.1732(2) 0.9156(3) 0.7842(3) 0.0682(16) Uani 0.712(7) 1 d . U P B 3
H66A H 0.148363 0.895560 0.806481 0.082 Uiso 0.712(7) 1 calc R U P B 3
H66B H 0.156485 0.948604 0.764156 0.082 Uiso 0.712(7) 1 calc R U P B 3
C67A C 0.2188(2) 0.9348(2) 0.8237(2) 0.0705(15) Uani 0.712(7) 1 d . U P B 3
H67A H 0.225654 0.975872 0.818445 0.085 Uiso 0.712(7) 1 calc R U P B 3
H67B H 0.213317 0.927746 0.864755 0.085 Uiso 0.712(7) 1 calc R U P B 3
C68A C 0.2615(3) 0.8987(3) 0.8050(4) 0.0679(18) Uani 0.712(7) 1 d . U P B 3
H68A H 0.283333 0.921448 0.781310 0.082 Uiso 0.712(7) 1 calc R U P B 3
H68B H 0.282282 0.883970 0.839139 0.082 Uiso 0.712(7) 1 calc R U P B 3
C65B C 0.1642(6) 0.8849(8) 0.7476(10) 0.113(7) Uani 0.288(7) 1 d D U P B 4
H65C H 0.132193 0.904859 0.750324 0.170 Uiso 0.288(7) 1 calc R U P B 4
H65D H 0.177097 0.893157 0.710146 0.170 Uiso 0.288(7) 1 calc R U P B 4
H65E H 0.158954 0.843683 0.751125 0.170 Uiso 0.288(7) 1 calc R U P B 4
C66B C 0.2018(8) 0.9047(7) 0.7952(8) 0.097(5) Uani 0.288(7) 1 d D U P B 4
H66C H 0.206857 0.946386 0.791995 0.116 Uiso 0.288(7) 1 calc R U P B 4
H66D H 0.188679 0.896816 0.833053 0.116 Uiso 0.288(7) 1 calc R U P B 4
O8B O 0.2491(5) 0.8756(7) 0.7917(7) 0.094(6) Uani 0.288(7) 1 d D U P B 4
C67B C 0.2946(9) 0.9000(9) 0.8259(11) 0.161(9) Uani 0.288(7) 1 d D U P B 4
H67C H 0.292638 0.893155 0.867670 0.194 Uiso 0.288(7) 1 calc R U P B 4
H67D H 0.297033 0.941606 0.819313 0.194 Uiso 0.288(7) 1 calc R U P B 4
C68B C 0.3408(8) 0.8689(7) 0.8043(14) 0.214(14) Uani 0.288(7) 1 d D U P B 4
H68C H 0.371734 0.883167 0.825246 0.321 Uiso 0.288(7) 1 calc DR U P B 4
H68D H 0.337833 0.827762 0.810978 0.321 Uiso 0.288(7) 1 calc R U P B 4
H68E H 0.342206 0.875956 0.762878 0.321 Uiso 0.288(7) 1 calc R U P B 4
C71A C 0.1664(9) 0.4024(9) 0.8631(11) 0.228(11) Uani 0.504(11) 1 d D U P C 5
H71A H 0.171525 0.379918 0.828532 0.342 Uiso 0.504(11) 1 calc R U P C 5
H71B H 0.137812 0.386857 0.881998 0.342 Uiso 0.504(11) 1 calc R U P C 5
H71C H 0.159480 0.442169 0.852134 0.342 Uiso 0.504(11) 1 calc R U P C 5
C72A C 0.2136(9) 0.3997(9) 0.9045(11) 0.255(10) Uani 0.504(11) 1 d D U P C 5
H72A H 0.221292 0.360094 0.917324 0.306 Uiso 0.504(11) 1 calc R U P C 5
H72B H 0.243179 0.415963 0.887159 0.306 Uiso 0.504(11) 1 calc R U P C 5
O11A O 0.1976(6) 0.4362(7) 0.9532(7) 0.201(6) Uani 0.504(11) 1 d D U P C 5
C73A C 0.2180(5) 0.4116(6) 1.0151(9) 0.193(7) Uani 0.504(11) 1 d D U P C 5
H73A H 0.194459 0.384730 1.031823 0.232 Uiso 0.504(11) 1 calc R U P C 5
H73B H 0.252341 0.395232 1.016073 0.232 Uiso 0.504(11) 1 calc R U P C 5
C74A C 0.2164(13) 0.4745(10) 1.0410(10) 0.183(5) Uani 0.504(11) 1 d D U P C 5
H74A H 0.227832 0.473590 1.082164 0.274 Uiso 0.504(11) 1 calc R U P C 5
H74B H 0.238625 0.499409 1.020659 0.274 Uiso 0.504(11) 1 calc R U P C 5
H74C H 0.181855 0.489110 1.036106 0.274 Uiso 0.504(11) 1 calc R U P C 5
C71B C 0.1462(3) 0.3925(5) 0.8220(5) 0.112(4) Uani 0.496(11) 1 d D U P C 6
H71D H 0.153135 0.374364 0.785530 0.168 Uiso 0.496(11) 1 calc R U P C 6
H71E H 0.118570 0.372341 0.838640 0.168 Uiso 0.496(11) 1 calc R U P C 6
H71F H 0.136668 0.432421 0.814968 0.168 Uiso 0.496(11) 1 calc R U P C 6
C72B C 0.1926(3) 0.3899(5) 0.8634(5) 0.113(4) Uani 0.496(11) 1 d D U P C 6
H72D H 0.220603 0.409618 0.846017 0.135 Uiso 0.496(11) 1 calc R U P C 6
H72C H 0.202506 0.349546 0.869686 0.135 Uiso 0.496(11) 1 calc R U P C 6
O11B O 0.1847(3) 0.4177(6) 0.9221(4) 0.155(5) Uani 0.496(11) 1 d D U P C 6
C73B C 0.2312(3) 0.4167(7) 0.9671(5) 0.165(5) Uani 0.496(11) 1 d D U P C 6
H73C H 0.261707 0.430603 0.949871 0.198 Uiso 0.496(11) 1 calc R U P C 6
H73D H 0.237582 0.377675 0.982234 0.198 Uiso 0.496(11) 1 calc R U P C 6
C74B C 0.2159(13) 0.4589(12) 1.0172(10) 0.183(5) Uani 0.496(11) 1 d D U P C 6
H74D H 0.243526 0.460709 1.047745 0.274 Uiso 0.496(11) 1 calc R U P C 6
H74E H 0.209421 0.497068 1.001164 0.274 Uiso 0.496(11) 1 calc R U P C 6
H74F H 0.185461 0.444505 1.033304 0.274 Uiso 0.496(11) 1 calc R U P C 6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Ni1 N1 177.25(8) . .
N3 Ni1 N2 96.97(7) . .
N1 Ni1 N2 83.99(7) . .
C2 N1 N1 107.58(11) . 2_556
C2 N1 Ni1 115.72(13) . .
N1 N1 Ni1 136.38(6) 2_556 .
C4 N2 C3 119.53(17) . .
C4 N2 Ni1 125.35(14) . .
C3 N2 Ni1 114.95(13) . .
C6 N3 C9 117.88(17) . .
C6 N3 Ni1 123.01(14) . .
C9 N3 Ni1 119.08(13) . .
C2 C1 C2 104.0(3) . 2_556
N1 C2 C1 110.40(18) . .
N1 C2 C3 116.35(18) . .
C1 C2 C3 133.18(19) . .
N2 C3 C2 107.72(16) . .
N2 C4 C5 121.02(19) . .
N2 C4 C7 120.72(19) . .
C5 C4 C7 118.26(19) . .
C6 C5 C4 128.0(2) . .
N3 C6 C5 124.29(19) . .
N3 C6 C8 119.25(18) . .
C5 C6 C8 116.45(19) . .
C10 C9 C14 120.56(19) . .
C10 C9 N3 120.05(19) . .
C14 C9 N3 119.4(2) . .
C11 C10 C9 118.8(2) . .
C11 C10 C15 119.7(2) . .
C9 C10 C15 121.44(19) . .
C12 C11 C10 120.8(2) . .
C13 C12 C11 120.0(2) . .
C12 C13 C14 121.0(2) . .
C13 C14 C9 118.8(2) . .
C13 C14 C18 119.7(2) . .
C9 C14 C18 121.4(2) . .
C16 C15 C10 110.1(2) . .
C16 C15 C17 110.5(2) . .
C10 C15 C17 113.39(19) . .
C19 C18 C14 112.3(3) . .
C19 C18 C20 109.1(3) . .
C14 C18 C20 111.2(3) . .
N13 Ni2 N11 177.22(8) . .
N13 Ni2 N12 96.76(9) . .
N11 Ni2 N12 83.86(9) . .
C22 N11 N11 107.89(14) . 2_656
C22 N11 Ni2 116.13(17) . .
N11 N11 Ni2 135.76(6) 2_656 .
C24 N12 C23 119.7(2) . .
C24 N12 Ni2 125.00(17) . .
C23 N12 Ni2 115.26(16) . .
C26 N13 C29 117.40(19) . .
C26 N13 Ni2 123.89(16) . .
C29 N13 Ni2 118.69(14) . .
C22 C21 C22 104.8(3) 2_656 .
N11 C22 C21 109.7(2) . .
N11 C22 C23 116.2(2) . .
C21 C22 C23 134.1(2) . .
N12 C23 C22 107.53(19) . .
N12 C24 C25 121.8(2) . .
N12 C24 C27 120.7(2) . .
C25 C24 C27 117.4(2) . .
C24 C25 C26 127.9(2) . .
N13 C26 C25 123.6(2) . .
N13 C26 C28 119.5(2) . .
C25 C26 C28 116.9(2) . .
C34 C29 C30 120.4(2) . .
C34 C29 N13 119.66(19) . .
C30 C29 N13 119.9(2) . .
C31 C30 C29 118.8(2) . .
C31 C30 C35 119.3(2) . .
C29 C30 C35 121.8(2) . .
C32 C31 C30 121.1(2) . .
C31 C32 C33 119.9(2) . .
C32 C33 C34 121.0(2) . .
C33 C34 C29 118.8(2) . .
C33 C34 C38 119.6(2) . .
C29 C34 C38 121.6(2) . .
C30 C35 C36 110.1(2) . .
C30 C35 C37 112.1(2) . .
C36 C35 C37 111.0(2) . .
C39 C38 C34 111.8(2) . .
C39 C38 C40 110.3(2) . .
C34 C38 C40 112.3(2) . .
O8A K1 O7 165.44(11) . .
O8A K1 O1 91.79(13) . .
O7 K1 O1 79.43(6) . .
O8A K1 O2 103.72(13) . .
O7 K1 O2 81.21(6) . .
O1 K1 O2 56.50(5) . .
O8A K1 O6 85.21(10) . .
O7 K1 O6 80.44(6) . .
O1 K1 O6 62.41(5) . .
O2 K1 O6 118.33(6) . .
O8A K1 O4 91.13(13) . .
O7 K1 O4 97.59(6) . .
O1 K1 O4 177.02(6) . .
O2 K1 O4 123.23(5) . .
O6 K1 O4 117.30(6) . .
O8A K1 O3 105.80(11) . .
O7 K1 O3 88.65(6) . .
O1 K1 O3 118.28(6) . .
O2 K1 O3 61.88(5) . .
O6 K1 O3 168.78(6) . .
O4 K1 O3 61.36(5) . .
O8A K1 O5 85.52(13) . .
O7 K1 O5 89.85(6) . .
O1 K1 O5 124.29(6) . .
O2 K1 O5 170.76(6) . .
O6 K1 O5 61.91(6) . .
O4 K1 O5 55.40(5) . .
O3 K1 O5 115.88(6) . .
O7 K1 O8B 173.3(3) . .
O1 K1 O8B 102.9(3) . .
O2 K1 O8B 105.4(3) . .
O6 K1 O8B 95.0(3) . .
O4 K1 O8B 80.0(3) . .
O3 K1 O8B 95.7(3) . .
O5 K1 O8B 83.6(3) . .
O8A K1 C58 96.40(11) . .
O7 K1 C58 71.10(7) . .
O1 K1 C58 82.43(6) . .
O2 K1 C58 134.13(7) . .
O6 K1 C58 23.29(6) . .
O4 K1 C58 96.67(7) . .
O3 K1 C58 148.42(6) . .
O5 K1 C58 43.01(7) . .
O8B K1 C58 102.8(2) . .
O8A K1 C48 119.39(11) . .
O7 K1 C48 73.62(7) . .
O1 K1 C48 97.20(6) . .
O2 K1 C48 43.00(6) . .
O6 K1 C48 149.77(6) . .
O4 K1 C48 81.85(6) . .
O3 K1 C48 23.46(6) . .
O5 K1 C48 131.90(6) . .
O8B K1 C48 112.1(2) . .
C58 K1 C48 144.17(7) . .
O8A K1 C59 97.35(11) . .
O7 K1 C59 68.32(7) . .
O1 K1 C59 42.80(6) . .
O2 K1 C59 96.42(6) . .
O6 K1 C59 22.96(6) . .
O4 K1 C59 136.10(6) . .
O3 K1 C59 151.20(6) . .
O5 K1 C59 82.34(6) . .
O8B K1 C59 109.0(3) . .
C58 K1 C59 39.70(7) . .
C48 K1 C59 128.11(7) . .
C41 O1 C60 117.9(2) . .
C41 O1 K1 118.84(14) . .
C60 O1 K1 116.70(15) . .
C46 O2 C47 116.95(19) . .
C46 O2 K1 118.86(14) . .
C47 O2 K1 117.58(15) . .
C49 O3 C48 112.3(2) . .
C49 O3 K1 108.88(14) . .
C48 O3 K1 106.00(14) . .
C51 O4 C50 118.0(2) . .
C51 O4 K1 115.96(15) . .
C50 O4 K1 116.33(16) . .
C56 O5 C57 118.2(2) . .
C56 O5 K1 115.30(15) . .
C57 O5 K1 114.35(16) . .
C59 O6 C58 110.9(2) . .
C59 O6 K1 108.26(13) . .
C58 O6 K1 107.16(14) . .
C61A O7 C64A 113.6(7) . .
C64B O7 C61B 102.6(9) . .
C61A O7 K1 124.9(7) . .
C64B O7 K1 123.6(5) . .
C64A O7 K1 117.3(4) . .
C61B O7 K1 133.5(8) . .
C42 C41 O1 125.1(2) . .
C42 C41 C46 119.9(2) . .
O1 C41 C46 115.0(2) . .
C41 C42 C43 119.6(3) . .
C44 C43 C42 120.6(3) . .
C43 C44 C45 120.3(3) . .
C46 C45 C44 119.8(3) . .
O2 C46 C45 124.8(2) . .
O2 C46 C41 115.3(2) . .
C45 C46 C41 119.9(2) . .
O2 C47 C48 107.3(2) . .
O3 C48 C47 109.6(2) . .
O3 C48 K1 50.54(10) . .
C47 C48 K1 84.29(13) . .
O3 C49 C50 109.0(2) . .
O3 C49 K1 48.52(11) . .
C50 C49 K1 82.82(14) . .
O4 C50 C49 107.1(2) . .
C52 C51 O4 124.8(3) . .
C52 C51 C56 120.3(3) . .
O4 C51 C56 114.9(3) . .
C51 C52 C53 119.4(3) . .
C54 C53 C52 120.7(4) . .
C53 C54 C55 120.0(3) . .
C54 C55 C56 120.4(3) . .
O5 C56 C55 125.0(3) . .
O5 C56 C51 115.8(2) . .
C55 C56 C51 119.1(3) . .
O5 C57 C58 107.9(2) . .
O6 C58 C57 109.5(2) . .
O6 C58 K1 49.54(11) . .
C57 C58 K1 85.37(15) . .
O6 C59 C60 110.2(2) . .
O6 C59 K1 48.78(10) . .
C60 C59 K1 82.67(14) . .
O1 C60 C59 107.7(2) . .
O7 C61A C62A 105.9(9) . .
C63A C62A C61A 102.5(8) . .
C64A C63A C62A 106.5(8) . .
C63A C64A O7 104.9(8) . .
C62B C61B O7 107.7(12) . .
C63B C62B C61B 104.5(12) . .
C64B C63B C62B 105.5(11) . .
O7 C64B C63B 119.7(9) . .
C65A O8A C68A 105.1(5) . .
C65A O8A K1 125.1(3) . .
C68A O8A K1 124.6(5) . .
O8A C65A C66A 105.1(5) . .
C65A C66A C67A 104.5(5) . .
C68A C67A C66A 104.0(5) . .
O8A C68A C67A 106.6(6) . .
O8B C66B C65B 110.1(16) . .
C66B O8B C67B 117(2) . .
C66B O8B K1 118.8(10) . .
C67B O8B K1 110.3(11) . .
O8B C67B C68B 106.0(16) . .
O11A C72A C71A 100.5(12) . .
C72A O11A C73A 112.0(15) . .
C74A C73A O11A 89.4(9) . .
C71B C72B O11B 112.6(7) . .
C72B O11B C73B 115.5(7) . .
O11B C73B C74B 104.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 1.8729(17) .
Ni1 N1 1.8855(17) .
Ni1 N2 1.9201(17) .
N1 C2 1.350(3) .
N1 N1 1.370(3) 2_556
N2 C4 1.319(3) .
N2 C3 1.464(3) .
N3 C6 1.341(3) .
N3 C9 1.449(3) .
C1 C2 1.387(3) .
C1 C2 1.387(3) 2_556
C2 C3 1.495(3) .
C4 C5 1.408(3) .
C4 C7 1.510(3) .
C5 C6 1.403(3) .
C6 C8 1.515(3) .
C9 C10 1.400(3) .
C9 C14 1.401(3) .
C10 C11 1.398(3) .
C10 C15 1.519(3) .
C11 C12 1.382(3) .
C12 C13 1.375(4) .
C13 C14 1.395(3) .
C14 C18 1.518(4) .
C15 C16 1.510(4) .
C15 C17 1.527(3) .
C18 C19 1.487(4) .
C18 C20 1.540(5) .
Ni2 N13 1.8624(19) .
Ni2 N11 1.8790(19) .
Ni2 N12 1.9157(19) .
N11 C22 1.354(3) .
N11 N11 1.360(4) 2_656
N12 C24 1.319(3) .
N12 C23 1.466(3) .
N13 C26 1.339(3) .
N13 C29 1.442(3) .
C21 C22 1.383(3) 2_656
C21 C22 1.383(3) .
C22 C23 1.490(4) .
C24 C25 1.397(4) .
C24 C27 1.511(3) .
C25 C26 1.400(3) .
C26 C28 1.511(4) .
C29 C34 1.402(3) .
C29 C30 1.403(3) .
C30 C31 1.394(3) .
C30 C35 1.514(3) .
C31 C32 1.379(3) .
C32 C33 1.379(3) .
C33 C34 1.396(3) .
C34 C38 1.520(3) .
C35 C36 1.517(4) .
C35 C37 1.534(4) .
C38 C39 1.520(4) .
C38 C40 1.520(4) .
K1 O8A 2.569(5) .
K1 O7 2.707(2) .
K1 O1 2.7140(19) .
K1 O2 2.7204(18) .
K1 O6 2.7489(17) .
K1 O4 2.757(2) .
K1 O3 2.7737(17) .
K1 O5 2.8036(19) .
K1 O8B 3.044(17) .
K1 C58 3.452(3) .
K1 C48 3.453(2) .
K1 C59 3.471(3) .
O1 C41 1.380(3) .
O1 C60 1.438(3) .
O2 C46 1.368(3) .
O2 C47 1.444(3) .
O3 C49 1.422(3) .
O3 C48 1.430(3) .
O4 C51 1.379(3) .
O4 C50 1.438(3) .
O5 C56 1.365(4) .
O5 C57 1.447(3) .
O6 C59 1.426(3) .
O6 C58 1.429(3) .
O7 C61A 1.325(16) .
O7 C64B 1.340(17) .
O7 C64A 1.464(12) .
O7 C61B 1.56(2) .
C41 C42 1.368(4) .
C41 C46 1.404(3) .
C42 C43 1.394(4) .
C43 C44 1.361(4) .
C44 C45 1.386(4) .
C45 C46 1.375(4) .
C47 C48 1.489(4) .
C49 C50 1.490(4) .
C51 C52 1.374(4) .
C51 C56 1.408(4) .
C52 C53 1.399(5) .
C53 C54 1.367(5) .
C54 C55 1.385(5) .
C55 C56 1.386(4) .
C57 C58 1.487(4) .
C59 C60 1.490(4) .
C61A C62A 1.517(10) .
C62A C63A 1.515(10) .
C63A C64A 1.411(9) .
C61B C62B 1.524(14) .
C62B C63B 1.509(14) .
C63B C64B 1.407(13) .
O8A C65A 1.422(7) .
O8A C68A 1.449(8) .
C65A C66A 1.516(8) .
C66A C67A 1.529(9) .
C67A C68A 1.511(9) .
C65B C66B 1.503(17) .
C66B O8B 1.44(2) .
O8B C67B 1.51(2) .
C67B C68B 1.549(18) .
C71A C72A 1.520(14) .
C72A O11A 1.509(12) .
O11A C73A 1.603(12) .
C73A C74A 1.594(14) .
C71B C72B 1.503(11) .
C72B O11B 1.542(10) .
O11B C73B 1.553(10) .
C73B C74B 1.605(13) .
