#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315001.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_4315001
loop_
_publ_author_name
'Albert Escuer'
'Jordi Esteban'
'Núria Aliaga-Alcalde'
'Mercé Font-Bardia'
'Teresa Calvet'
'Olivier Roubeau'
'Simon J. Teat'
_publ_section_title
;
 First Structural and Magnetic Studies of Ni Clusters Containing
 2,6-Diacetylpyridine-dioxime as a Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2259
_journal_page_last               2266
_journal_paper_doi               10.1021/ic9020965
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '4(C39 H36 N6 Ni3 O12), 5(H2 O)'
_chemical_formula_sum            'C156 H154 N24 Ni12 O53'
_chemical_formula_weight         3917.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1697(9)
_cell_length_b                   29.501(2)
_cell_length_c                   44.867(3)
_cell_measurement_reflns_used    9081
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.46
_cell_volume                     17432(2)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            135908
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs 2007/4'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.435(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2235
_refine_ls_number_reflns         32482
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0390P)²+87.8038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                29301
_reflns_number_total             32482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9020965_si_001_2.cif
_cod_data_source_block           je10
_cod_database_code               4315001
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.64643(6) 0.28026(3) 0.25102(2) 0.02405(18) Uani 1 1 d . . .
Ni2 Ni 0.76927(7) 0.18851(3) 0.23526(2) 0.02593(19) Uani 1 1 d . . .
Ni3 Ni 0.75862(6) 0.25360(3) 0.18042(2) 0.02497(19) Uani 1 1 d . . .
Ni4 Ni 0.84841(6) -0.06041(3) 0.24571(2) 0.02342(19) Uani 1 1 d . . .
Ni5 Ni 0.72440(7) 0.03028(3) 0.22819(2) 0.02542(19) Uani 1 1 d . . .
Ni6 Ni 0.73481(7) -0.03746(3) 0.17451(2) 0.02735(19) Uani 1 1 d . . .
Ni7 Ni 0.05012(6) 0.32374(3) -0.00439(2) 0.02353(18) Uani 1 1 d . . .
Ni8 Ni -0.07960(7) 0.41508(3) 0.00743(2) 0.0271(2) Uani 1 1 d . . .
Ni9 Ni -0.05868(7) 0.35581(3) 0.06582(2) 0.02537(19) Uani 1 1 d . . .
Ni10 Ni -0.20585(7) 0.67564(3) -0.00600(2) 0.0355(2) Uani 1 1 d . . .
Ni11 Ni -0.07112(7) 0.58686(3) 0.00998(3) 0.0367(2) Uani 1 1 d . . .
Ni12 Ni -0.11021(9) 0.64697(4) 0.06671(3) 0.0452(3) Uani 1 1 d . . .
O1 O 0.6906(4) 0.23551(15) 0.22013(10) 0.0242(10) Uani 1 1 d . . .
H1A H 0.631(6) 0.219(3) 0.2137(16) 0.029 Uiso 1 1 d . . .
O2 O 0.8767(3) 0.31667(19) 0.24885(12) 0.0365(13) Uani 1 1 d . . .
H2B H 0.8782 0.2966 0.2356 0.055 Uiso 1 1 calc R . .
O3 O 0.4206(4) 0.23833(16) 0.23872(12) 0.0338(12) Uani 1 1 d . . .
H3B H 0.4500 0.2306 0.2229 0.051 Uiso 1 1 calc R . .
O4 O 0.6869(4) 0.23441(16) 0.28453(11) 0.0312(11) Uani 1 1 d . . .
O5 O 0.7831(4) 0.18375(17) 0.17319(11) 0.0340(12) Uani 1 1 d . . .
O6 O 0.6104(4) 0.32760(16) 0.21954(11) 0.0281(11) Uani 1 1 d . . .
O7 O 0.7422(4) 0.32147(17) 0.18717(11) 0.0306(11) Uani 1 1 d . . .
O8 O 0.6238(3) 0.25518(18) 0.15791(11) 0.0312(11) Uani 1 1 d . . .
O9 O 0.5244(3) 0.21777(17) 0.19099(11) 0.0300(11) Uani 1 1 d . . .
O10 O 0.8965(3) 0.25365(16) 0.20428(11) 0.0270(11) Uani 1 1 d . . .
O11 O 0.9941(4) 0.23256(19) 0.16591(12) 0.0383(13) Uani 1 1 d . . .
O12 O 0.8325(4) 0.26340(18) 0.13948(11) 0.0321(12) Uani 1 1 d . . .
O13 O 0.8016(4) -0.01721(16) 0.21375(11) 0.0240(10) Uani 1 1 d . . .
H13K H 0.851(6) -0.007(3) 0.2057(17) 0.029 Uiso 1 1 d . . .
O14 O 0.6136(3) -0.09318(19) 0.24490(12) 0.0371(13) Uani 1 1 d . . .
H14I H 0.6140 -0.0754 0.2303 0.056 Uiso 1 1 calc R . .
O15 O 1.0728(4) -0.01712(16) 0.23479(12) 0.0318(11) Uani 1 1 d . . .
H15F H 1.0464 -0.0110 0.2182 0.048 Uiso 1 1 calc R . .
O16 O 0.7079(4) 0.03265(16) 0.16571(11) 0.0331(12) Uani 1 1 d . . .
O17 O 0.8128(4) -0.01209(16) 0.27822(11) 0.0304(11) Uani 1 1 d . . .
O18 O 0.8896(4) -0.10730(17) 0.21515(11) 0.0305(11) Uani 1 1 d . . .
O19 O 0.7571(4) -0.10473(16) 0.18320(11) 0.0304(11) Uani 1 1 d . . .
O20 O 0.8713(4) -0.03677(18) 0.15228(11) 0.0337(12) Uani 1 1 d . . .
O21 O 0.9753(4) -0.00282(18) 0.18493(11) 0.0324(11) Uani 1 1 d . . .
O22 O 0.5920(4) -0.03703(17) 0.19604(12) 0.0335(12) Uani 1 1 d . . .
O23 O 0.5008(4) -0.01993(19) 0.15535(15) 0.0466(15) Uani 1 1 d . . .
O24 O 0.6677(4) -0.05409(19) 0.13402(12) 0.0408(13) Uani 1 1 d . . .
O25 O -0.0008(4) 0.37051(17) 0.02409(11) 0.0292(11) Uani 1 1 d . . .
H25B H 0.059(6) 0.379(3) 0.0328(18) 0.035 Uiso 1 1 d . . .
O26 O -0.1717(3) 0.27944(19) 0.00384(12) 0.0365(13) Uani 1 1 d . . .
H26A H -0.1755 0.3014 0.0157 0.055 Uiso 1 1 calc R . .
O27 O 0.2646(4) 0.37789(16) 0.00088(12) 0.0365(12) Uani 1 1 d . . .
H27A H 0.2374 0.3868 0.0168 0.055 Uiso 1 1 calc R . .
O28 O 0.0048(4) 0.36583(16) -0.04053(11) 0.0295(11) Uani 1 1 d . . .
O29 O -0.0931(4) 0.42522(17) 0.06994(12) 0.0345(12) Uani 1 1 d . . .
O30 O 0.0984(4) 0.28367(17) 0.02989(10) 0.0273(10) Uani 1 1 d . . .
O31 O -0.0271(4) 0.28873(17) 0.06431(11) 0.0311(11) Uani 1 1 d . . .
O32 O 0.0749(4) 0.37039(17) 0.08762(11) 0.0318(11) Uani 1 1 d . . .
O33 O -0.1975(4) 0.34883(16) 0.04425(11) 0.0288(11) Uani 1 1 d . . .
O34 O -0.2933(4) 0.37580(19) 0.08139(12) 0.0372(12) Uani 1 1 d . . .
O35 O -0.1287(4) 0.34890(16) 0.10822(11) 0.0324(11) Uani 1 1 d . . .
O36 O -0.1607(4) 0.62968(18) 0.02440(13) 0.0366(13) Uani 1 1 d . . .
H36B H -0.227(7) 0.621(3) 0.0246(18) 0.044 Uiso 1 1 d . . .
O37 O -0.4195(4) 0.61891(18) -0.00364(15) 0.0489(15) Uani 1 1 d . . .
H37B H -0.3942 0.6109 0.0127 0.073 Uiso 1 1 calc R . .
O38 O 0.0007(5) 0.7304(2) 0.00887(16) 0.0597(19) Uani 1 1 d . . .
H38B H 0.0070 0.7082 0.0204 0.090 Uiso 1 1 calc R . .
O39 O -0.0655(5) 0.5807(2) 0.07313(13) 0.0485(15) Uani 1 1 d . . .
O40 O -0.1451(4) 0.63499(19) -0.04009(13) 0.0407(13) Uani 1 1 d . . .
O41 O -0.2720(5) 0.7141(2) 0.02618(13) 0.0481(15) Uani 1 1 d . . .
O42 O -0.1526(5) 0.7129(2) 0.06253(15) 0.0533(16) Uani 1 1 d . . .
O43 O 0.0274(5) 0.66023(19) 0.04666(15) 0.0525(17) Uani 1 1 d . . .
O44 O 0.1339(6) 0.6348(3) 0.08252(19) 0.083(3) Uani 1 1 d . . .
O45 O -0.2506(6) 0.6328(2) 0.08600(14) 0.0587(18) Uani 1 1 d . . .
O46 O -0.3278(4) 0.59785(19) 0.04744(13) 0.0432(14) Uani 1 1 d . . .
O47 O -0.0403(8) 0.6605(2) 0.10812(17) 0.083(3) Uani 1 1 d . . .
O50 O 0.1632(4) 0.40026(17) 0.04973(11) 0.0319(11) Uani 1 1 d . . .
N1 N 0.6023(4) 0.32155(19) 0.28371(12) 0.0231(12) Uani 1 1 d . . .
N2 N 0.7807(4) 0.3178(2) 0.26176(12) 0.0268(13) Uani 1 1 d . . .
N3 N 0.4841(4) 0.26658(19) 0.25524(14) 0.0262(13) Uani 1 1 d . . .
N4 N 0.8481(5) 0.1448(2) 0.24980(15) 0.0337(14) Uani 1 1 d . . .
N5 N 0.7483(4) 0.20182(19) 0.27550(13) 0.0281(13) Uani 1 1 d . . .
N6 N 0.8096(5) 0.16481(19) 0.19867(14) 0.0293(14) Uani 1 1 d . . .
N7 N 0.8909(4) -0.10115(18) 0.27850(12) 0.0219(12) Uani 1 1 d . . .
N8 N 0.7126(4) -0.09682(19) 0.25659(13) 0.0267(13) Uani 1 1 d . . .
N9 N 1.0093(4) -0.0468(2) 0.25057(14) 0.0283(13) Uani 1 1 d . . .
N10 N 0.6438(4) 0.07445(19) 0.24225(14) 0.0303(14) Uani 1 1 d . . .
N11 N 0.6811(5) 0.0508(2) 0.19089(14) 0.0314(14) Uani 1 1 d . . .
N12 N 0.7499(4) 0.01891(19) 0.26887(13) 0.0288(13) Uani 1 1 d . . .
N13 N 0.0973(4) 0.2812(2) -0.03486(12) 0.0279(13) Uani 1 1 d . . .
N14 N -0.0797(4) 0.2810(2) -0.01097(13) 0.0281(13) Uani 1 1 d . . .
N15 N 0.2051(4) 0.34311(19) -0.01175(14) 0.0287(13) Uani 1 1 d . . .
N16 N -0.1588(4) 0.4584(2) -0.00810(14) 0.0304(13) Uani 1 1 d . . .
N17 N -0.0558(5) 0.3995(2) -0.03258(14) 0.0303(13) Uani 1 1 d . . .
N18 N -0.1233(5) 0.4413(2) 0.04383(14) 0.0321(14) Uani 1 1 d . . .
N19 N -0.2516(5) 0.7173(2) -0.03846(15) 0.0379(15) Uani 1 1 d . . .
N20 N -0.3574(5) 0.6525(2) -0.01686(16) 0.0410(16) Uani 1 1 d . . .
N21 N -0.0841(5) 0.7240(2) -0.00927(16) 0.0415(16) Uani 1 1 d . . .
N22 N 0.0153(4) 0.5439(2) -0.00375(16) 0.0357(15) Uani 1 1 d . . .
N23 N -0.0317(6) 0.5636(2) 0.04713(16) 0.0423(17) Uani 1 1 d . . .
N24 N -0.0870(5) 0.6014(2) -0.03030(17) 0.0403(17) Uani 1 1 d . . .
C1 C 0.6706(5) 0.3488(2) 0.29677(17) 0.0294(16) Uani 1 1 d . . .
C2 C 0.6423(6) 0.3760(2) 0.32053(18) 0.0352(17) Uani 1 1 d . . .
H2A H 0.6902 0.3954 0.3300 0.042 Uiso 1 1 calc R . .
C3 C 0.5422(6) 0.3745(2) 0.33017(18) 0.0366(18) Uani 1 1 d . . .
H3A H 0.5211 0.3930 0.3463 0.044 Uiso 1 1 calc R . .
C4 C 0.4735(6) 0.3463(2) 0.31650(17) 0.0327(17) Uani 1 1 d . . .
H4A H 0.4050 0.3456 0.3231 0.039 Uiso 1 1 calc R . .
C5 C 0.5037(5) 0.3191(2) 0.29325(16) 0.0266(15) Uani 1 1 d . . .
C6 C 0.7729(5) 0.3469(2) 0.28312(16) 0.0277(15) Uani 1 1 d . . .
C7 C 0.8538(6) 0.3773(3) 0.29415(18) 0.0381(18) Uani 1 1 d . . .
H7A H 0.9155 0.3728 0.2823 0.057 Uiso 1 1 calc R . .
H7B H 0.8680 0.3705 0.3151 0.057 Uiso 1 1 calc R . .
H7C H 0.8314 0.4089 0.2923 0.057 Uiso 1 1 calc R . .
C8 C 0.4396(5) 0.2882(2) 0.27589(17) 0.0309(16) Uani 1 1 d . . .
C9 C 0.3263(6) 0.2842(3) 0.2826(2) 0.052(2) Uani 1 1 d . . .
H9A H 0.2921 0.2690 0.2660 0.077 Uiso 1 1 calc R . .
H9B H 0.2973 0.3145 0.2853 0.077 Uiso 1 1 calc R . .
H9C H 0.3166 0.2664 0.3009 0.077 Uiso 1 1 calc R . .
C10 C 0.8603(6) 0.1423(3) 0.27932(18) 0.0360(18) Uani 1 1 d . . .
C11 C 0.9255(7) 0.1094(3) 0.2907(2) 0.044(2) Uani 1 1 d . . .
H11A H 0.9344 0.1066 0.3117 0.053 Uiso 1 1 calc R . .
C12 C 0.9778(7) 0.0804(3) 0.2714(2) 0.050(2) Uani 1 1 d . . .
H12A H 1.0243 0.0588 0.2791 0.060 Uiso 1 1 calc R . .
C13 C 0.9613(6) 0.0835(3) 0.24070(19) 0.039(2) Uani 1 1 d . . .
H13A H 0.9930 0.0629 0.2273 0.047 Uiso 1 1 calc R . .
C14 C 0.8966(5) 0.1180(3) 0.23002(19) 0.0356(18) Uani 1 1 d . . .
C15 C 0.7999(6) 0.1770(2) 0.29477(16) 0.0315(16) Uani 1 1 d . . .
C16 C 0.7932(7) 0.1827(3) 0.32746(18) 0.047(2) Uani 1 1 d . . .
H16A H 0.8125 0.2137 0.3328 0.071 Uiso 1 1 calc R . .
H16B H 0.8392 0.1612 0.3372 0.071 Uiso 1 1 calc R . .
H16C H 0.7233 0.1769 0.3340 0.071 Uiso 1 1 calc R . .
C17 C 0.8728(5) 0.1312(2) 0.19902(18) 0.0322(17) Uani 1 1 d . . .
C18 C 0.9161(7) 0.1086(3) 0.17233(19) 0.043(2) Uani 1 1 d . . .
H18A H 0.8724 0.1145 0.1551 0.064 Uiso 1 1 calc R . .
H18B H 0.9202 0.0759 0.1758 0.064 Uiso 1 1 calc R . .
H18C H 0.9842 0.1206 0.1685 0.064 Uiso 1 1 calc R . .
C19 C 0.6655(5) 0.3411(2) 0.19818(16) 0.0246(15) Uani 1 1 d . . .
C20 C 0.6385(5) 0.3858(3) 0.18497(17) 0.0319(17) Uani 1 1 d . . .
C21 C 0.5821(6) 0.4173(2) 0.20055(18) 0.0325(17) Uani 1 1 d . . .
H21A H 0.5553 0.4091 0.2194 0.039 Uiso 1 1 calc R . .
C22 C 0.5626(7) 0.4612(3) 0.1896(2) 0.046(2) Uani 1 1 d . . .
H22A H 0.5221 0.4819 0.2006 0.055 Uiso 1 1 calc R . .
C23 C 0.6052(6) 0.4738(3) 0.1615(2) 0.057(2) Uani 1 1 d U . .
H23A H 0.5977 0.5038 0.1541 0.069 Uiso 1 1 calc R . .
C24 C 0.6596(7) 0.4403(4) 0.1448(2) 0.058(2) Uani 1 1 d U . .
H24A H 0.6839 0.4477 0.1255 0.069 Uiso 1 1 calc R . .
C25 C 0.6775(7) 0.3976(3) 0.15618(19) 0.043(2) Uani 1 1 d . . .
H25A H 0.7155 0.3762 0.1450 0.051 Uiso 1 1 calc R . .
C26 C 0.5376(5) 0.2440(2) 0.16798(16) 0.0280(16) Uani 1 1 d . . .
C27 C 0.4458(6) 0.2605(3) 0.15132(17) 0.0347(17) Uani 1 1 d . . .
C28 C 0.3530(6) 0.2385(3) 0.1534(2) 0.046(2) Uani 1 1 d . . .
H28A H 0.3465 0.2122 0.1655 0.055 Uiso 1 1 calc R . .
C29 C 0.2708(7) 0.2548(3) 0.1381(2) 0.049(2) Uani 1 1 d . . .
H29A H 0.2093 0.2380 0.1380 0.059 Uiso 1 1 calc R . .
C30 C 0.2758(7) 0.2949(3) 0.1229(2) 0.050(2) Uani 1 1 d . . .
H30A H 0.2174 0.3066 0.1132 0.060 Uiso 1 1 calc R . .
C31 C 0.3682(6) 0.3189(3) 0.12182(19) 0.045(2) Uani 1 1 d . . .
H31A H 0.3729 0.3468 0.1114 0.053 Uiso 1 1 calc R . .
C32 C 0.4526(6) 0.3009(3) 0.13628(18) 0.0372(18) Uani 1 1 d . . .
H32A H 0.5153 0.3168 0.1358 0.045 Uiso 1 1 calc R . .
C33 C 0.9748(5) 0.2356(2) 0.19312(17) 0.0284(16) Uani 1 1 d . . .
C34 C 1.0524(5) 0.2157(3) 0.21415(17) 0.0313(16) Uani 1 1 d . . .
C35 C 1.1381(6) 0.1945(3) 0.2028(2) 0.040(2) Uani 1 1 d . . .
H35A H 1.1508 0.1949 0.1820 0.049 Uiso 1 1 calc R . .
C36 C 1.2058(7) 0.1725(3) 0.2220(3) 0.061(3) Uani 1 1 d . . .
H36A H 1.2605 0.1551 0.2143 0.073 Uiso 1 1 calc R . .
C37 C 1.1915(7) 0.1766(3) 0.2526(2) 0.049(2) Uani 1 1 d . . .
H37A H 1.2392 0.1634 0.2659 0.059 Uiso 1 1 calc R . .
C38 C 1.1098(6) 0.1994(3) 0.2638(2) 0.047(2) Uani 1 1 d . . .
H38A H 1.1018 0.2019 0.2848 0.056 Uiso 1 1 calc R . .
C39 C 1.0403(5) 0.2183(3) 0.24566(18) 0.0349(17) Uani 1 1 d . . .
H39A H 0.9831 0.2334 0.2539 0.042 Uiso 1 1 calc R . .
C40 C 0.8253(6) -0.1310(2) 0.28984(17) 0.0332(17) Uani 1 1 d . . .
C41 C 0.8529(6) -0.1609(3) 0.31182(18) 0.0365(18) Uani 1 1 d . . .
H41A H 0.8049 -0.1815 0.3199 0.044 Uiso 1 1 calc R . .
C42 C 0.9525(7) -0.1603(3) 0.3220(2) 0.045(2) Uani 1 1 d . . .
H42A H 0.9731 -0.1805 0.3374 0.054 Uiso 1 1 calc R . .
C43 C 1.0213(6) -0.1305(3) 0.30991(18) 0.0364(18) Uani 1 1 d . . .
H43A H 1.0899 -0.1301 0.3164 0.044 Uiso 1 1 calc R . .
C44 C 0.9882(6) -0.1010(2) 0.28807(16) 0.0301(16) Uani 1 1 d . . .
C45 C 0.7206(5) -0.1260(2) 0.27727(17) 0.0294(15) Uani 1 1 d . . .
C46 C 0.6364(6) -0.1547(3) 0.2896(2) 0.042(2) Uani 1 1 d . . .
H46A H 0.5767 -0.1523 0.2767 0.063 Uiso 1 1 calc R . .
H46B H 0.6189 -0.1442 0.3097 0.063 Uiso 1 1 calc R . .
H46C H 0.6585 -0.1864 0.2905 0.063 Uiso 1 1 calc R . .
C47 C 1.0545(5) -0.0684(3) 0.27178(17) 0.0327(16) Uani 1 1 d . . .
C48 C 1.1632(6) -0.0632(3) 0.2793(2) 0.043(2) Uani 1 1 d . . .
H48A H 1.1919 -0.0379 0.2679 0.065 Uiso 1 1 calc R . .
H48B H 1.1995 -0.0912 0.2743 0.065 Uiso 1 1 calc R . .
H48C H 1.1703 -0.0571 0.3006 0.065 Uiso 1 1 calc R . .
C49 C 0.5942(6) 0.0995(2) 0.2221(2) 0.0370(19) Uani 1 1 d . . .
C50 C 0.5280(6) 0.1330(3) 0.2326(2) 0.041(2) Uani 1 1 d . . .
H50A H 0.4898 0.1511 0.2191 0.049 Uiso 1 1 calc R . .
C51 C 0.5194(6) 0.1395(3) 0.2635(2) 0.047(2) Uani 1 1 d . . .
H51A H 0.4759 0.1625 0.2709 0.057 Uiso 1 1 calc R . .
C52 C 0.5747(7) 0.1121(3) 0.2839(2) 0.046(2) Uani 1 1 d . . .
H52A H 0.5683 0.1160 0.3048 0.056 Uiso 1 1 calc R . .
C53 C 0.6382(6) 0.0794(2) 0.27188(18) 0.0335(17) Uani 1 1 d . . .
C54 C 0.6150(6) 0.0857(2) 0.19164(18) 0.0337(17) Uani 1 1 d . . .
C55 C 0.5678(7) 0.1067(3) 0.16456(19) 0.042(2) Uani 1 1 d . . .
H55A H 0.5391 0.0828 0.1519 0.064 Uiso 1 1 calc R . .
H55B H 0.6197 0.1233 0.1534 0.064 Uiso 1 1 calc R . .
H55C H 0.5139 0.1276 0.1707 0.064 Uiso 1 1 calc R . .
C56 C 0.6996(6) 0.0468(2) 0.28719(16) 0.0333(17) Uani 1 1 d . . .
C57 C 0.7110(8) 0.0451(4) 0.32046(19) 0.060(3) Uani 1 1 d . . .
H57A H 0.7382 0.0155 0.3263 0.090 Uiso 1 1 calc R . .
H57B H 0.6446 0.0497 0.3298 0.090 Uiso 1 1 calc R . .
H57C H 0.7577 0.0690 0.3269 0.090 Uiso 1 1 calc R . .
C58 C 0.8400(5) -0.1215(2) 0.19345(17) 0.0289(16) Uani 1 1 d . . .
C59 C 0.8803(5) -0.1633(2) 0.17726(17) 0.0292(16) Uani 1 1 d . . .
C60 C 0.8562(7) -0.1699(3) 0.1476(2) 0.052(2) Uani 1 1 d . . .
H60A H 0.8102 -0.1503 0.1375 0.062 Uiso 1 1 calc R . .
C61 C 0.9021(7) -0.2065(4) 0.1327(2) 0.057(3) Uani 1 1 d . . .
H61A H 0.8886 -0.2112 0.1121 0.068 Uiso 1 1 calc R . .
C62 C 0.9669(10) -0.2359(3) 0.1477(3) 0.072(3) Uani 1 1 d . . .
H62A H 0.9955 -0.2612 0.1375 0.086 Uiso 1 1 calc R . .
C63 C 0.9898(7) -0.2283(3) 0.1776(2) 0.053(2) Uani 1 1 d . . .
H63A H 1.0346 -0.2480 0.1881 0.064 Uiso 1 1 calc R . .
C64 C 0.9466(6) -0.1919(2) 0.19176(19) 0.0379(18) Uani 1 1 d . . .
H64A H 0.9628 -0.1862 0.2121 0.045 Uiso 1 1 calc R . .
C65 C 0.9587(5) -0.0254(2) 0.16186(16) 0.0301(16) Uani 1 1 d . . .
C66 C 1.0460(6) -0.0434(3) 0.14420(17) 0.0332(17) Uani 1 1 d . . .
C67 C 1.1444(6) -0.0257(3) 0.14886(18) 0.0378(18) Uani 1 1 d . . .
H67A H 1.1565 -0.0031 0.1635 0.045 Uiso 1 1 calc R . .
C68 C 1.2231(6) -0.0425(3) 0.13134(18) 0.042(2) Uani 1 1 d . . .
H68A H 1.2887 -0.0296 0.1338 0.050 Uiso 1 1 calc R . .
C69 C 1.2115(7) -0.0761(4) 0.1110(2) 0.062(3) Uani 1 1 d . . .
H69A H 1.2677 -0.0871 0.0999 0.074 Uiso 1 1 calc R . .
C70 C 1.1175(8) -0.0934(4) 0.1071(3) 0.078(3) Uani 1 1 d U . .
H70A H 1.1072 -0.1171 0.0931 0.094 Uiso 1 1 calc R . .
C71 C 1.0342(7) -0.0764(4) 0.1235(2) 0.066(3) Uani 1 1 d U . .
H71A H 0.9684 -0.0885 0.1200 0.079 Uiso 1 1 calc R . .
C72 C 0.5130(5) -0.0194(2) 0.18315(19) 0.0348(18) Uani 1 1 d U . .
C73 C 0.4374(5) 0.0038(3) 0.2016(2) 0.041(2) Uani 1 1 d . . .
C74 C 0.3631(7) 0.0306(3) 0.1868(2) 0.054(2) Uani 1 1 d . . .
H74A H 0.3639 0.0331 0.1657 0.064 Uiso 1 1 calc R . .
C75 C 0.2892(7) 0.0531(4) 0.2034(3) 0.066(2) Uani 1 1 d U . .
H75A H 0.2397 0.0710 0.1935 0.079 Uiso 1 1 calc R . .
C76 C 0.2869(7) 0.0497(3) 0.2343(3) 0.063(2) Uani 1 1 d U . .
H76A H 0.2353 0.0643 0.2456 0.075 Uiso 1 1 calc R . .
C77 C 0.3615(7) 0.0247(3) 0.2481(3) 0.065(2) Uani 1 1 d U . .
H77A H 0.3616 0.0228 0.2692 0.078 Uiso 1 1 calc R . .
C78 C 0.4370(6) 0.0019(3) 0.2322(2) 0.050(2) Uani 1 1 d U . .
H78A H 0.4877 -0.0148 0.2425 0.060 Uiso 1 1 calc R . .
C79 C 0.0335(6) 0.2495(2) -0.04559(16) 0.0302(16) Uani 1 1 d . . .
C80 C 0.0588(6) 0.2219(2) -0.06876(17) 0.0341(17) Uani 1 1 d . . .
H80A H 0.0109 0.2008 -0.0764 0.041 Uiso 1 1 calc R . .
C81 C 0.1568(6) 0.2248(3) -0.08133(18) 0.0384(18) Uani 1 1 d . . .
H81A H 0.1763 0.2060 -0.0975 0.046 Uiso 1 1 calc R . .
C82 C 0.2241(6) 0.2564(2) -0.06924(16) 0.0325(16) Uani 1 1 d . . .
H82A H 0.2913 0.2590 -0.0768 0.039 Uiso 1 1 calc R . .
C83 C 0.1916(5) 0.2840(2) -0.04608(17) 0.0283(15) Uani 1 1 d . . .
C84 C -0.0658(6) 0.2488(2) -0.03029(16) 0.0308(16) Uani 1 1 d . . .
C85 C -0.1423(6) 0.2117(3) -0.0377(2) 0.042(2) Uani 1 1 d . . .
H85A H -0.2088 0.2197 -0.0294 0.063 Uiso 1 1 calc R . .
H85B H -0.1195 0.1829 -0.0291 0.063 Uiso 1 1 calc R . .
H85C H -0.1479 0.2086 -0.0594 0.063 Uiso 1 1 calc R . .
C86 C 0.2531(5) 0.3206(2) -0.03215(17) 0.0306(16) Uani 1 1 d . . .
C87 C 0.3621(5) 0.3283(3) -0.0408(2) 0.044(2) Uani 1 1 d . . .
H87A H 0.3945 0.3484 -0.0263 0.066 Uiso 1 1 calc R . .
H87B H 0.3649 0.3422 -0.0607 0.066 Uiso 1 1 calc R . .
H87C H 0.3980 0.2992 -0.0412 0.066 Uiso 1 1 calc R . .
C88 C -0.1657(5) 0.4604(2) -0.03834(16) 0.0289(15) Uani 1 1 d . . .
C89 C -0.2266(6) 0.4926(3) -0.05142(18) 0.0361(18) Uani 1 1 d . . .
H89A H -0.2305 0.4959 -0.0725 0.043 Uiso 1 1 calc R . .
C90 C -0.2832(7) 0.5206(3) -0.0321(2) 0.045(2) Uani 1 1 d . . .
H90A H -0.3285 0.5420 -0.0407 0.054 Uiso 1 1 calc R . .
C91 C -0.2769(6) 0.5189(3) -0.00207(18) 0.0413(19) Uani 1 1 d . . .
H91A H -0.3148 0.5388 0.0103 0.050 Uiso 1 1 calc R . .
C92 C -0.2096(6) 0.4852(2) 0.01017(18) 0.0335(17) Uani 1 1 d . . .
C93 C -0.0977(5) 0.4256(2) -0.05240(16) 0.0274(15) Uani 1 1 d . . .
C94 C -0.0856(6) 0.4206(3) -0.08526(18) 0.0399(19) Uani 1 1 d . . .
H94A H -0.0721 0.3887 -0.0901 0.060 Uiso 1 1 calc R . .
H94B H -0.0287 0.4393 -0.0921 0.060 Uiso 1 1 calc R . .
H94C H -0.1481 0.4304 -0.0952 0.060 Uiso 1 1 calc R . .
C95 C -0.1904(6) 0.4740(2) 0.04143(17) 0.0309(16) Uani 1 1 d . . .
C96 C -0.2367(7) 0.4963(3) 0.06783(18) 0.049(2) Uani 1 1 d . . .
H96A H -0.2246 0.4777 0.0856 0.074 Uiso 1 1 calc R . .
H96B H -0.3100 0.4996 0.0647 0.074 Uiso 1 1 calc R . .
H96C H -0.2061 0.5263 0.0707 0.074 Uiso 1 1 calc R . .
C97 C 0.0528(5) 0.2698(2) 0.05275(15) 0.0232(14) Uani 1 1 d . . .
C98 C 0.0926(5) 0.2292(2) 0.06836(16) 0.0249(14) Uani 1 1 d . . .
C99 C 0.1814(6) 0.2075(3) 0.05741(18) 0.0364(18) Uani 1 1 d . . .
H99A H 0.2150 0.2191 0.0403 0.044 Uiso 1 1 calc R . .
C100 C 0.2189(7) 0.1693(3) 0.07174(19) 0.045(2) Uani 1 1 d . . .
H10A H 0.2761 0.1539 0.0638 0.054 Uiso 1 1 calc R . .
C101 C 0.1723(6) 0.1533(3) 0.09804(19) 0.042(2) Uani 1 1 d . . .
H10B H 0.1994 0.1280 0.1084 0.051 Uiso 1 1 calc R . .
C102 C 0.0864(6) 0.1753(3) 0.10848(17) 0.0333(17) Uani 1 1 d . . .
H10C H 0.0532 0.1641 0.1258 0.040 Uiso 1 1 calc R . .
C103 C 0.0479(5) 0.2132(2) 0.09421(16) 0.0305(16) Uani 1 1 d . . .
H10D H -0.0097 0.2283 0.1022 0.037 Uiso 1 1 calc R . .
C104 C 0.1485(5) 0.3914(2) 0.07654(16) 0.0284(15) Uani 1 1 d . . .
C105 C 0.2245(6) 0.4118(2) 0.09864(17) 0.0314(16) Uani 1 1 d . . .
C106 C 0.1997(7) 0.4143(3) 0.12834(19) 0.041(2) Uani 1 1 d . . .
H10E H 0.1348 0.4043 0.1349 0.050 Uiso 1 1 calc R . .
C107 C 0.2687(8) 0.4313(4) 0.1488(2) 0.058(3) Uani 1 1 d . . .
H10F H 0.2520 0.4320 0.1694 0.070 Uiso 1 1 calc R . .
C108 C 0.3612(9) 0.4473(4) 0.1393(3) 0.071(3) Uani 1 1 d . . .
H10G H 0.4078 0.4598 0.1533 0.086 Uiso 1 1 calc R . .
C109 C 0.3869(6) 0.4451(3) 0.1087(2) 0.053(2) Uani 1 1 d . . .
H10H H 0.4519 0.4546 0.1020 0.063 Uiso 1 1 calc R . .
C110 C 0.3146(7) 0.4289(3) 0.0888(2) 0.048(2) Uani 1 1 d . . .
H11B H 0.3283 0.4296 0.0680 0.058 Uiso 1 1 calc R . .
C111 C -0.2766(5) 0.3683(3) 0.05445(17) 0.0321(16) Uani 1 1 d . . .
C112 C -0.3526(5) 0.3865(2) 0.03168(19) 0.0345(18) Uani 1 1 d . . .
C113 C -0.4342(6) 0.4121(3) 0.0419(2) 0.046(2) Uani 1 1 d . . .
H11C H -0.4435 0.4160 0.0628 0.056 Uiso 1 1 calc R . .
C114 C -0.5015(7) 0.4319(3) 0.0225(3) 0.059(3) Uani 1 1 d . . .
H11D H -0.5563 0.4497 0.0298 0.070 Uiso 1 1 calc R . .
C115 C -0.4886(7) 0.4255(3) -0.0078(3) 0.056(3) Uani 1 1 d . . .
H11E H -0.5346 0.4391 -0.0214 0.068 Uiso 1 1 calc R . .
C116 C -0.4081(6) 0.3992(3) -0.0183(2) 0.052(2) Uani 1 1 d . . .
H11F H -0.3981 0.3956 -0.0391 0.063 Uiso 1 1 calc R . .
C117 C -0.3427(7) 0.3784(3) 0.00180(19) 0.043(2) Uani 1 1 d . . .
H11G H -0.2912 0.3585 -0.0052 0.051 Uiso 1 1 calc R . .
C118 C -0.3403(6) 0.7094(3) -0.05175(19) 0.0390(19) Uani 1 1 d . . .
C119 C -0.3697(8) 0.7346(3) -0.0769(2) 0.057(3) Uani 1 1 d . . .
H11H H -0.4331 0.7298 -0.0864 0.068 Uiso 1 1 calc R . .
C120 C -0.3006(9) 0.7672(4) -0.0871(2) 0.064(3) Uani 1 1 d . . .
H12B H -0.3156 0.7834 -0.1048 0.077 Uiso 1 1 calc R . .
C121 C -0.2143(9) 0.7761(4) -0.0727(2) 0.066(3) Uani 1 1 d . . .
H12C H -0.1704 0.7995 -0.0793 0.079 Uiso 1 1 calc R . .
C122 C -0.1898(6) 0.7501(3) -0.0475(2) 0.0412(19) Uani 1 1 d . . .
C123 C -0.4048(6) 0.6737(3) -0.0381(2) 0.043(2) Uani 1 1 d . . .
C124 C -0.5112(7) 0.6682(4) -0.0468(3) 0.066(3) Uani 1 1 d . . .
H12F H -0.5461 0.6493 -0.0320 0.099 Uiso 1 1 calc R . .
H12G H -0.5148 0.6535 -0.0664 0.099 Uiso 1 1 calc R . .
H12H H -0.5439 0.6980 -0.0478 0.099 Uiso 1 1 calc R . .
C125 C -0.0985(6) 0.7558(3) -0.0286(2) 0.044(2) Uani 1 1 d . . .
C126 C -0.0305(9) 0.7960(4) -0.0333(2) 0.070(3) Uani 1 1 d . . .
H12I H 0.0298 0.7931 -0.0206 0.105 Uiso 1 1 calc R . .
H12J H -0.0672 0.8238 -0.0281 0.105 Uiso 1 1 calc R . .
H12K H -0.0096 0.7973 -0.0543 0.105 Uiso 1 1 calc R . .
C127 C 0.0616(6) 0.5180(3) 0.01610(19) 0.0373(18) Uani 1 1 d . . .
C128 C 0.1287(6) 0.4843(2) 0.0057(2) 0.047(2) Uani 1 1 d . . .
H12D H 0.1648 0.4652 0.0190 0.056 Uiso 1 1 calc R . .
C129 C 0.1397(7) 0.4805(3) -0.0254(2) 0.054(3) Uani 1 1 d . . .
H12E H 0.1834 0.4577 -0.0331 0.065 Uiso 1 1 calc R . .
C130 C 0.0900(6) 0.5084(3) -0.0454(2) 0.051(2) Uani 1 1 d . . .
H13B H 0.0990 0.5051 -0.0663 0.061 Uiso 1 1 calc R . .
C131 C 0.0255(6) 0.5420(3) -0.0336(2) 0.041(2) Uani 1 1 d . . .
C132 C 0.0348(7) 0.5302(3) 0.0463(2) 0.050(2) Uani 1 1 d . . .
C133 C 0.0858(8) 0.5111(3) 0.0736(2) 0.063(3) Uani 1 1 d . . .
H13E H 0.1106 0.5359 0.0861 0.094 Uiso 1 1 calc R . .
H13F H 0.1431 0.4919 0.0676 0.094 Uiso 1 1 calc R . .
H13G H 0.0370 0.4928 0.0849 0.094 Uiso 1 1 calc R . .
C134 C -0.0332(5) 0.5762(3) -0.0487(2) 0.0382(19) Uani 1 1 d . . .
C135 C -0.0311(6) 0.5813(3) -0.08230(18) 0.041(2) Uani 1 1 d . . .
H13H H -0.0753 0.6065 -0.0882 0.061 Uiso 1 1 calc R . .
H13I H -0.0551 0.5533 -0.0916 0.061 Uiso 1 1 calc R . .
H13J H 0.0386 0.5876 -0.0888 0.061 Uiso 1 1 calc R . .
C136 C -0.2393(8) 0.7244(3) 0.0516(2) 0.050(2) Uani 1 1 d . . .
C137 C -0.3084(8) 0.7536(3) 0.0708(2) 0.056(2) Uani 1 1 d U . .
C138 C -0.3823(8) 0.7802(4) 0.0572(2) 0.067(2) Uani 1 1 d U . .
H13C H -0.3876 0.7800 0.0361 0.080 Uiso 1 1 calc R . .
C139 C -0.4466(10) 0.8061(4) 0.0732(2) 0.082(3) Uani 1 1 d U . .
H13D H -0.4901 0.8272 0.0635 0.098 Uiso 1 1 calc R . .
C140 C -0.4480(10) 0.8012(4) 0.1056(3) 0.082(3) Uani 1 1 d U . .
H14A H -0.4979 0.8160 0.1174 0.098 Uiso 1 1 calc R . .
C141 C -0.3738(9) 0.7738(4) 0.1189(2) 0.074(2) Uani 1 1 d U . .
H14B H -0.3719 0.7708 0.1400 0.089 Uiso 1 1 calc R . .
C142 C -0.3017(9) 0.7508(3) 0.1013(2) 0.062(2) Uani 1 1 d U . .
H14C H -0.2493 0.7336 0.1104 0.074 Uiso 1 1 calc R . .
C143 C 0.1101(8) 0.6399(3) 0.0548(3) 0.066(2) Uani 1 1 d U . .
C144 C 0.1876(8) 0.6242(3) 0.0322(3) 0.074(2) Uani 1 1 d U . .
C145 C 0.1655(9) 0.6335(4) 0.0013(3) 0.081(2) Uani 1 1 d U . .
H14D H 0.1094 0.6521 -0.0039 0.098 Uiso 1 1 calc R . .
C146 C 0.2249(10) 0.6157(4) -0.0201(4) 0.095(3) Uani 1 1 d U . .
H14E H 0.2113 0.6221 -0.0405 0.114 Uiso 1 1 calc R . .
C147 C 0.3059(11) 0.5879(4) -0.0124(4) 0.102(3) Uani 1 1 d U . .
H14F H 0.3444 0.5722 -0.0271 0.122 Uiso 1 1 calc R . .
C148 C 0.3278(11) 0.5842(5) 0.0176(4) 0.105(3) Uani 1 1 d U . .
H14G H 0.3899 0.5703 0.0233 0.127 Uiso 1 1 calc R . .
C149 C 0.2630(9) 0.5998(4) 0.0396(4) 0.092(3) Uani 1 1 d U . .
H14H H 0.2746 0.5924 0.0600 0.110 Uiso 1 1 calc R . .
C150 C -0.3268(7) 0.6142(3) 0.0729(2) 0.0462(19) Uani 1 1 d U . .
C151 C -0.4258(8) 0.6134(3) 0.0910(2) 0.0571(18) Uani 1 1 d U . .
C152 C -0.4511(9) 0.6462(4) 0.1099(2) 0.068(2) Uani 1 1 d U . .
H15A H -0.4035 0.6697 0.1136 0.081 Uiso 1 1 calc R . .
C153 C -0.5442(9) 0.6476(4) 0.1245(3) 0.077(2) Uani 1 1 d U . .
H15B H -0.5612 0.6725 0.1369 0.092 Uiso 1 1 calc R . .
C154 C -0.6102(10) 0.6129(4) 0.1207(3) 0.084(3) Uani 1 1 d U . .
H15C H -0.6748 0.6135 0.1301 0.100 Uiso 1 1 calc R . .
C155 C -0.5838(9) 0.5772(4) 0.1033(3) 0.078(2) Uani 1 1 d U . .
H15D H -0.6285 0.5520 0.1021 0.094 Uiso 1 1 calc R . .
C156 C -0.4926(9) 0.5760(4) 0.0868(3) 0.071(2) Uani 1 1 d U . .
H15E H -0.4767 0.5517 0.0737 0.085 Uiso 1 1 calc R . .
O1W O -2.4313(6) 0.5609(2) 0.63190(15) 0.0604(18) Uani 1 1 d . . .
O2W O 0.5004(7) 0.4414(3) -0.09511(19) 0.090(3) Uani 1 1 d U . .
O3W O 0.7486(11) 0.1663(4) 0.1153(2) 0.131(4) Uani 1 1 d U . .
O4W O 0.9661(8) -0.0017(3) 0.3279(2) 0.099(3) Uani 1 1 d U . .
O5W O -0.3178(9) 0.5934(3) 0.1816(2) 0.122(4) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 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'
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
_geom_angle_publ_flag
N1 Ni1 O1 176.3(2) . . ?
N1 Ni1 O6 91.3(2) . . ?
O1 Ni1 O6 92.28(19) . . ?
N1 Ni1 O4 86.6(2) . . ?
O1 Ni1 O4 89.84(19) . . ?
O6 Ni1 O4 177.1(2) . . ?
N1 Ni1 N2 76.1(2) . . ?
O1 Ni1 N2 104.9(2) . . ?
O6 Ni1 N2 89.7(2) . . ?
O4 Ni1 N2 87.8(2) . . ?
N1 Ni1 N3 76.3(2) . . ?
O1 Ni1 N3 102.9(2) . . ?
O6 Ni1 N3 87.7(2) . . ?
O4 Ni1 N3 93.9(2) . . ?
N2 Ni1 N3 152.2(2) . . ?
N4 Ni2 O1 178.1(3) . . ?
N4 Ni2 N6 83.4(3) . . ?
O1 Ni2 N6 96.7(2) . . ?
N4 Ni2 N5 83.4(3) . . ?
O1 Ni2 N5 96.5(2) . . ?
N6 Ni2 N5 166.7(3) . . ?
O7 Ni3 O8 87.6(2) . . ?
O7 Ni3 O1 94.58(19) . . ?
O8 Ni3 O1 93.17(19) . . ?
O7 Ni3 O12 92.5(2) . . ?
O8 Ni3 O12 88.1(2) . . ?
O1 Ni3 O12 172.8(2) . . ?
O7 Ni3 O10 90.88(19) . . ?
O8 Ni3 O10 178.4(2) . . ?
O1 Ni3 O10 86.33(19) . . ?
O12 Ni3 O10 92.56(19) . . ?
O7 Ni3 O5 177.3(2) . . ?
O8 Ni3 O5 94.5(2) . . ?
O1 Ni3 O5 86.93(19) . . ?
O12 Ni3 O5 85.9(2) . . ?
O10 Ni3 O5 87.0(2) . . ?
N7 Ni4 O13 177.3(2) . . ?
N7 Ni4 O18 90.7(2) . . ?
O13 Ni4 O18 91.8(2) . . ?
N7 Ni4 O17 87.6(2) . . ?
O13 Ni4 O17 89.80(19) . . ?
O18 Ni4 O17 177.2(2) . . ?
N7 Ni4 N8 76.3(2) . . ?
O13 Ni4 N8 102.9(2) . . ?
O18 Ni4 N8 92.0(2) . . ?
O17 Ni4 N8 89.7(2) . . ?
N7 Ni4 N9 76.2(2) . . ?
O13 Ni4 N9 104.7(2) . . ?
O18 Ni4 N9 86.1(2) . . ?
O17 Ni4 N9 91.3(2) . . ?
N8 Ni4 N9 152.3(2) . . ?
N10 Ni5 O13 177.0(3) . . ?
N10 Ni5 N11 84.2(3) . . ?
O13 Ni5 N11 95.7(3) . . ?
N10 Ni5 N12 83.9(3) . . ?
O13 Ni5 N12 96.1(2) . . ?
N11 Ni5 N12 168.2(3) . . ?
O19 Ni6 O20 88.6(2) . . ?
O19 Ni6 O13 93.28(19) . . ?
O20 Ni6 O13 92.22(19) . . ?
O19 Ni6 O24 89.9(2) . . ?
O20 Ni6 O24 87.1(2) . . ?
O13 Ni6 O24 176.7(2) . . ?
O19 Ni6 O22 92.7(2) . . ?
O20 Ni6 O22 177.9(2) . . ?
O13 Ni6 O22 89.3(2) . . ?
O24 Ni6 O22 91.3(2) . . ?
O19 Ni6 O16 178.7(2) . . ?
O20 Ni6 O16 92.6(2) . . ?
O13 Ni6 O16 87.01(19) . . ?
O24 Ni6 O16 89.8(2) . . ?
O22 Ni6 O16 86.0(2) . . ?
N13 Ni7 O25 175.4(2) . . ?
N13 Ni7 O30 93.2(2) . . ?
O25 Ni7 O30 91.3(2) . . ?
N13 Ni7 O28 86.0(2) . . ?
O25 Ni7 O28 89.44(19) . . ?
O30 Ni7 O28 178.12(19) . . ?
N13 Ni7 N15 76.1(2) . . ?
O25 Ni7 N15 103.5(2) . . ?
O30 Ni7 N15 88.5(2) . . ?
O28 Ni7 N15 89.6(2) . . ?
N13 Ni7 N14 77.3(2) . . ?
O25 Ni7 N14 103.1(2) . . ?
O30 Ni7 N14 90.7(2) . . ?
O28 Ni7 N14 90.9(2) . . ?
N15 Ni7 N14 153.3(2) . . ?
N16 Ni8 O25 178.6(3) . . ?
N16 Ni8 N17 84.3(3) . . ?
O25 Ni8 N17 96.9(2) . . ?
N16 Ni8 N18 82.4(3) . . ?
O25 Ni8 N18 96.5(2) . . ?
N17 Ni8 N18 166.6(3) . . ?
O31 Ni9 O32 92.6(2) . . ?
O31 Ni9 O25 95.7(2) . . ?
O32 Ni9 O25 94.1(2) . . ?
O31 Ni9 O33 93.9(2) . . ?
O32 Ni9 O33 173.5(2) . . ?
O25 Ni9 O33 85.6(2) . . ?
O31 Ni9 O29 176.8(2) . . ?
O32 Ni9 O29 86.5(2) . . ?
O25 Ni9 O29 87.4(2) . . ?
O33 Ni9 O29 87.0(2) . . ?
O31 Ni9 O35 91.5(2) . . ?
O32 Ni9 O35 88.0(2) . . ?
O25 Ni9 O35 172.5(2) . . ?
O33 Ni9 O35 91.5(2) . . ?
O29 Ni9 O35 85.5(2) . . ?
N19 Ni10 O36 175.6(2) . . ?
N19 Ni10 O41 92.6(2) . . ?
O36 Ni10 O41 91.2(2) . . ?
N19 Ni10 O40 86.3(2) . . ?
O36 Ni10 O40 89.8(2) . . ?
O41 Ni10 O40 177.0(2) . . ?
N19 Ni10 N21 76.5(3) . . ?
O36 Ni10 N21 105.8(2) . . ?
O41 Ni10 N21 89.9(3) . . ?
O40 Ni10 N21 92.6(3) . . ?
N19 Ni10 N20 75.6(3) . . ?
O36 Ni10 N20 102.3(2) . . ?
O41 Ni10 N20 86.6(3) . . ?
O40 Ni10 N20 90.4(2) . . ?
N21 Ni10 N20 151.8(3) . . ?
N22 Ni11 O36 178.8(3) . . ?
N22 Ni11 N24 84.3(3) . . ?
O36 Ni11 N24 96.4(3) . . ?
N22 Ni11 N23 82.7(3) . . ?
O36 Ni11 N23 96.7(3) . . ?
N24 Ni11 N23 166.9(3) . . ?
O42 Ni12 O43 91.1(3) . . ?
O42 Ni12 O39 177.2(3) . . ?
O43 Ni12 O39 89.4(2) . . ?
O42 Ni12 O36 93.6(2) . . ?
O43 Ni12 O36 86.0(2) . . ?
O39 Ni12 O36 89.2(2) . . ?
O42 Ni12 O45 89.2(3) . . ?
O43 Ni12 O45 178.6(3) . . ?
O39 Ni12 O45 90.3(2) . . ?
O36 Ni12 O45 92.6(2) . . ?
O42 Ni12 O47 91.2(3) . . ?
O43 Ni12 O47 88.0(3) . . ?
O39 Ni12 O47 86.1(3) . . ?
O36 Ni12 O47 172.3(3) . . ?
O45 Ni12 O47 93.4(3) . . ?
Ni2 O1 Ni1 113.7(2) . . ?
Ni2 O1 Ni3 105.4(2) . . ?
Ni1 O1 Ni3 123.6(2) . . ?
Ni2 O1 H1A 101(4) . . ?
Ni1 O1 H1A 108(4) . . ?
Ni3 O1 H1A 103(4) . . ?
N2 O2 H2B 109.5 . . ?
N3 O3 H3B 109.5 . . ?
N5 O4 Ni1 114.0(4) . . ?
N6 O5 Ni3 108.7(4) . . ?
C19 O6 Ni1 127.2(4) . . ?
C19 O7 Ni3 126.3(4) . . ?
C26 O8 Ni3 126.7(5) . . ?
C33 O10 Ni3 120.1(4) . . ?
Ni5 O13 Ni4 113.5(2) . . ?
Ni5 O13 Ni6 106.6(2) . . ?
Ni4 O13 Ni6 123.8(2) . . ?
Ni5 O13 H13K 109(6) . . ?
Ni4 O13 H13K 107(6) . . ?
Ni6 O13 H13K 94(6) . . ?
N8 O14 H14I 109.5 . . ?
N9 O15 H15F 109.5 . . ?
N11 O16 Ni6 106.5(4) . . ?
N12 O17 Ni4 113.3(4) . . ?
C58 O18 Ni4 128.3(3) . . ?
C58 O19 Ni6 124.4(3) . . ?
C65 O20 Ni6 129.0(3) . . ?
C72 O22 Ni6 120.8(4) . . ?
Ni8 O25 Ni7 115.1(3) . . ?
Ni8 O25 Ni9 108.1(2) . . ?
Ni7 O25 Ni9 123.9(3) . . ?
Ni8 O25 H25B 117(5) . . ?
Ni7 O25 H25B 100(5) . . ?
Ni9 O25 H25B 90(5) . . ?
N14 O26 H26A 109.5 . . ?
N15 O27 H27A 109.5 . . ?
N17 O28 Ni7 113.7(4) . . ?
N18 O29 Ni9 109.6(4) . . ?
C97 O30 Ni7 130.8(3) . . ?
C97 O31 Ni9 126.8(3) . . ?
C104 O32 Ni9 125.2(3) . . ?
C111 O33 Ni9 120.5(3) . . ?
Ni11 O36 Ni10 114.3(3) . . ?
Ni11 O36 Ni12 106.5(3) . . ?
Ni10 O36 Ni12 123.3(3) . . ?
Ni11 O36 H36B 115(5) . . ?
Ni10 O36 H36B 85(5) . . ?
Ni12 O36 H36B 112(5) . . ?
N20 O37 H37B 109.5 . . ?
N21 O38 H38B 109.5 . . ?
N23 O39 Ni12 109.2(4) . . ?
N24 O40 Ni10 113.9(5) . . ?
C136 O41 Ni10 129.3(4) . . ?
C136 O42 Ni12 122.2(4) . . ?
C143 O43 Ni12 121.9(5) . . ?
C150 O45 Ni12 126.0(4) . . ?
C1 N1 C5 122.1(6) . . ?
C1 N1 Ni1 119.5(4) . . ?
C5 N1 Ni1 118.3(5) . . ?
C6 N2 O2 113.4(6) . . ?
C6 N2 Ni1 116.4(4) . . ?
O2 N2 Ni1 130.1(4) . . ?
C8 N3 O3 114.3(5) . . ?
C8 N3 Ni1 115.0(5) . . ?
O3 N3 Ni1 130.7(4) . . ?
C10 N4 C14 124.2(7) . . ?
C10 N4 Ni2 118.3(5) . . ?
C14 N4 Ni2 117.4(5) . . ?
O4 N5 C15 121.2(6) . . ?
O4 N5 Ni2 122.7(4) . . ?
C15 N5 Ni2 116.1(5) . . ?
C17 N6 O5 120.3(6) . . ?
C17 N6 Ni2 117.4(5) . . ?
O5 N6 Ni2 121.9(4) . . ?
C40 N7 C44 119.6(6) . . ?
C40 N7 Ni4 120.0(5) . . ?
C44 N7 Ni4 120.2(5) . . ?
C45 N8 O14 113.6(6) . . ?
C45 N8 Ni4 115.9(4) . . ?
O14 N8 Ni4 130.5(4) . . ?
C47 N9 O15 113.9(6) . . ?
C47 N9 Ni4 115.7(5) . . ?
O15 N9 Ni4 130.3(4) . . ?
C49 N10 C53 125.8(6) . . ?
C49 N10 Ni5 116.8(5) . . ?
C53 N10 Ni5 117.4(4) . . ?
O16 N11 C54 120.8(5) . . ?
O16 N11 Ni5 124.2(5) . . ?
C54 N11 Ni5 115.0(4) . . ?
O17 N12 C56 123.2(5) . . ?
O17 N12 Ni5 123.4(4) . . ?
C56 N12 Ni5 113.4(3) . . ?
C83 N13 C79 119.0(4) . . ?
C83 N13 Ni7 121.1(4) . . ?
C79 N13 Ni7 119.8(4) . . ?
C84 N14 O26 114.9(5) . . ?
C84 N14 Ni7 114.2(3) . . ?
O26 N14 Ni7 130.6(4) . . ?
C86 N15 O27 112.7(5) . . ?
C86 N15 Ni7 115.9(3) . . ?
O27 N15 Ni7 131.3(4) . . ?
C92 N16 C88 123.9(4) . . ?
C92 N16 Ni8 118.8(4) . . ?
C88 N16 Ni8 117.2(4) . . ?
C93 N17 O28 121.1(5) . . ?
C93 N17 Ni8 116.0(4) . . ?
O28 N17 Ni8 122.8(5) . . ?
C95 N18 O29 122.5(5) . . ?
C95 N18 Ni8 115.7(4) . . ?
O29 N18 Ni8 121.7(5) . . ?
C122 N19 C118 122.0(5) . . ?
C122 N19 Ni10 119.0(4) . . ?
C118 N19 Ni10 118.8(4) . . ?
C123 N20 O37 111.5(6) . . ?
C123 N20 Ni10 117.1(4) . . ?
O37 N20 Ni10 131.2(5) . . ?
C125 N21 O38 114.2(5) . . ?
C125 N21 Ni10 114.7(4) . . ?
O38 N21 Ni10 130.3(5) . . ?
C127 N22 C131 126.7(5) . . ?
C127 N22 Ni11 117.7(4) . . ?
C131 N22 Ni11 115.6(4) . . ?
C132 N23 O39 121.6(6) . . ?
C132 N23 Ni11 115.6(5) . . ?
O39 N23 Ni11 122.7(5) . . ?
C134 N24 O40 121.6(6) . . ?
C134 N24 Ni11 114.6(4) . . ?
O40 N24 Ni11 123.7(5) . . ?
N1 C1 C2 120.2(6) . . ?
N1 C1 C6 114.0(6) . . ?
C2 C1 C6 125.7(7) . . ?
C1 C2 C3 118.4(7) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 120.1(7) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
N1 C5 C4 118.8(7) . . ?
N1 C5 C8 114.4(6) . . ?
C4 C5 C8 126.8(7) . . ?
N2 C6 C7 126.6(7) . . ?
N2 C6 C1 113.9(6) . . ?
C7 C6 C1 119.6(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C5 115.8(6) . . ?
N3 C8 C9 123.8(7) . . ?
C5 C8 C9 120.4(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 118.5(7) . . ?
N4 C10 C15 111.4(6) . . ?
C11 C10 C15 130.2(7) . . ?
C10 C11 C12 120.1(8) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C13 C12 C11 119.6(8) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 118.5(7) . . ?
C12 C13 H13A 120.8 . . ?
C14 C13 H13A 120.8 . . ?
N4 C14 C13 119.0(8) . . ?
N4 C14 C17 111.4(6) . . ?
C13 C14 C17 129.6(7) . . ?
N5 C15 C10 110.8(6) . . ?
N5 C15 C16 123.7(7) . . ?
C10 C15 C16 125.5(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C14 110.4(7) . . ?
N6 C17 C18 125.5(8) . . ?
C14 C17 C18 124.1(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 O6 127.6(6) . . ?
O7 C19 C20 116.1(6) . . ?
O6 C19 C20 116.3(6) . . ?
C21 C20 C25 119.0(7) . . ?
C21 C20 C19 121.6(7) . . ?
C25 C20 C19 119.3(7) . . ?
C20 C21 C22 122.7(8) . . ?
C20 C21 H21A 118.6 . . ?
C22 C21 H21A 118.6 . . ?
C21 C22 C23 118.5(8) . . ?
C21 C22 H22A 120.8 . . ?
C23 C22 H22A 120.8 . . ?
C22 C23 C24 118.5(8) . . ?
C22 C23 H23A 120.8 . . ?
C24 C23 H23A 120.8 . . ?
C25 C24 C23 121.5(9) . . ?
C25 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
C24 C25 C20 119.6(8) . . ?
C24 C25 H25A 120.2 . . ?
C20 C25 H25A 120.2 . . ?
O8 C26 O9 123.9(6) . . ?
O8 C26 C27 117.4(7) . . ?
O9 C26 C27 118.7(6) . . ?
C32 C27 C28 119.8(7) . . ?
C32 C27 C26 118.2(7) . . ?
C28 C27 C26 121.6(7) . . ?
C29 C28 C27 119.9(9) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C30 C29 C28 121.0(9) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C29 C30 C31 119.6(8) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
C32 C31 C30 118.9(8) . . ?
C32 C31 H31A 120.6 . . ?
C30 C31 H31A 120.6 . . ?
C27 C32 C31 120.5(8) . . ?
C27 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
O11 C33 O10 125.7(7) . . ?
O11 C33 C34 116.4(6) . . ?
O10 C33 C34 117.9(7) . . ?
C35 C34 C39 118.5(7) . . ?
C35 C34 C33 119.9(7) . . ?
C39 C34 C33 121.6(6) . . ?
C34 C35 C36 120.2(9) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C37 C36 C35 118.7(9) . . ?
C37 C36 H36A 120.7 . . ?
C35 C36 H36A 120.7 . . ?
C38 C37 C36 120.9(8) . . ?
C38 C37 H37A 119.5 . . ?
C36 C37 H37A 119.5 . . ?
C39 C38 C37 121.2(9) . . ?
C39 C38 H38A 119.4 . . ?
C37 C38 H38A 119.4 . . ?
C38 C39 C34 120.1(8) . . ?
C38 C39 H39A 119.9 . . ?
C34 C39 H39A 119.9 . . ?
N7 C40 C41 121.8(7) . . ?
N7 C40 C45 112.8(6) . . ?
C41 C40 C45 125.4(7) . . ?
C40 C41 C42 118.6(8) . . ?
C40 C41 H41A 120.7 . . ?
C42 C41 H41A 120.7 . . ?
C43 C42 C41 120.0(8) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 118.4(8) . . ?
C42 C43 H43A 120.8 . . ?
C44 C43 H43A 120.8 . . ?
N7 C44 C43 121.6(7) . . ?
N7 C44 C47 113.6(6) . . ?
C43 C44 C47 124.7(7) . . ?
N8 C45 C40 114.8(6) . . ?
N8 C45 C46 126.2(7) . . ?
C40 C45 C46 119.1(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C47 C48 124.3(7) . . ?
N9 C47 C44 114.2(6) . . ?
C48 C47 C44 121.5(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N10 C49 C50 117.6(8) . . ?
N10 C49 C54 113.0(6) . . ?
C50 C49 C54 129.3(8) . . ?
C49 C50 C51 118.7(8) . . ?
C49 C50 H50A 120.7 . . ?
C51 C50 H50A 120.7 . . ?
C50 C51 C52 121.2(8) . . ?
C50 C51 H51A 119.4 . . ?
C52 C51 H51A 119.4 . . ?
C53 C52 C51 117.0(8) . . ?
C53 C52 H52A 121.5 . . ?
C51 C52 H52A 121.5 . . ?
N10 C53 C52 119.7(7) . . ?
N10 C53 C56 111.9(6) . . ?
C52 C53 C56 128.4(8) . . ?
N11 C54 C49 111.0(6) . . ?
N11 C54 C55 124.2(7) . . ?
C49 C54 C55 124.7(7) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N12 C56 C53 113.4(6) . . ?
N12 C56 C57 122.8(6) . . ?
C53 C56 C57 123.8(7) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O18 C58 O19 126.7(6) . . ?
O18 C58 C59 117.5(6) . . ?
O19 C58 C59 115.8(6) . . ?
C64 C59 C60 120.9(7) . . ?
C64 C59 C58 119.4(7) . . ?
C60 C59 C58 119.5(7) . . ?
C59 C60 C61 117.8(9) . . ?
C59 C60 H60A 121.1 . . ?
C61 C60 H60A 121.1 . . ?
C62 C61 C60 121.0(9) . . ?
C62 C61 H61A 119.5 . . ?
C60 C61 H61A 119.5 . . ?
C61 C62 C63 119.8(8) . . ?
C61 C62 H62A 120.1 . . ?
C63 C62 H62A 120.1 . . ?
C64 C63 C62 118.8(9) . . ?
C64 C63 H63A 120.6 . . ?
C62 C63 H63A 120.6 . . ?
C63 C64 C59 121.7(8) . . ?
C63 C64 H64A 119.2 . . ?
C59 C64 H64A 119.2 . . ?
O21 C65 O20 125.3(6) . . ?
O21 C65 C66 119.6(6) . . ?
O20 C65 C66 115.0(6) . . ?
C71 C66 C67 118.1(8) . . ?
C71 C66 C65 122.1(7) . . ?
C67 C66 C65 119.8(7) . . ?
C68 C67 C66 118.0(8) . . ?
C68 C67 H67A 121.0 . . ?
C66 C67 H67A 121.0 . . ?
C69 C68 C67 123.8(8) . . ?
C69 C68 H68A 118.1 . . ?
C67 C68 H68A 118.1 . . ?
C70 C69 C68 117.9(9) . . ?
C70 C69 H69A 121.0 . . ?
C68 C69 H69A 121.1 . . ?
C69 C70 C71 120.6(10) . . ?
C69 C70 H70A 119.7 . . ?
C71 C70 H70A 119.7 . . ?
C66 C71 C70 121.6(9) . . ?
C66 C71 H71A 119.2 . . ?
C70 C71 H71A 119.2 . . ?
O23 C72 O22 122.5(6) . . ?
O23 C72 C73 118.7(6) . . ?
O22 C72 C73 118.7(7) . . ?
C78 C73 C74 119.1(8) . . ?
C78 C73 C72 123.3(7) . . ?
C74 C73 C72 117.6(9) . . ?
C75 C74 C73 119.8(10) . . ?
C75 C74 H74A 120.1 . . ?
C73 C74 H74A 120.1 . . ?
C76 C75 C74 120.8(10) . . ?
C76 C75 H75A 119.6 . . ?
C74 C75 H75A 119.6 . . ?
C77 C76 C75 118.1(10) . . ?
C77 C76 H76A 120.9 . . ?
C75 C76 H76A 120.9 . . ?
C76 C77 C78 122.6(12) . . ?
C76 C77 H77A 118.7 . . ?
C78 C77 H77A 118.7 . . ?
C73 C78 C77 119.6(9) . . ?
C73 C78 H78A 120.2 . . ?
C77 C78 H78A 120.2 . . ?
N13 C79 C80 122.4(6) . . ?
N13 C79 C84 113.3(6) . . ?
C80 C79 C84 124.3(7) . . ?
C79 C80 C81 119.4(7) . . ?
C79 C80 H80A 120.3 . . ?
C81 C80 H80A 120.3 . . ?
C82 C81 C80 117.9(7) . . ?
C82 C81 H81A 121.1 . . ?
C80 C81 H81A 121.1 . . ?
C83 C82 C81 119.1(7) . . ?
C83 C82 H82A 120.5 . . ?
C81 C82 H82A 120.5 . . ?
N13 C83 C82 122.1(6) . . ?
N13 C83 C86 113.0(5) . . ?
C82 C83 C86 124.9(6) . . ?
N14 C84 C79 115.2(6) . . ?
N14 C84 C85 125.3(6) . . ?
C79 C84 C85 119.5(6) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N15 C86 C83 113.7(5) . . ?
N15 C86 C87 124.9(6) . . ?
C83 C86 C87 121.3(6) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N16 C88 C89 119.6(6) . . ?
N16 C88 C93 110.4(5) . . ?
C89 C88 C93 129.9(7) . . ?
C88 C89 C90 116.7(7) . . ?
C88 C89 H89A 121.6 . . ?
C90 C89 H89A 121.6 . . ?
C91 C90 C89 124.0(8) . . ?
C91 C90 H90A 118.0 . . ?
C89 C90 H90A 118.0 . . ?
C90 C91 C92 116.4(7) . . ?
C90 C91 H91A 121.8 . . ?
C92 C91 H91A 121.8 . . ?
N16 C92 C91 119.2(7) . . ?
N16 C92 C95 111.8(5) . . ?
C91 C92 C95 128.9(7) . . ?
N17 C93 C94 125.0(6) . . ?
N17 C93 C88 111.8(6) . . ?
C94 C93 C88 123.2(6) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N18 C95 C92 111.2(6) . . ?
N18 C95 C96 122.4(6) . . ?
C92 C95 C96 126.4(7) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O30 C97 O31 125.0(5) . . ?
O30 C97 C98 118.6(5) . . ?
O31 C97 C98 116.4(6) . . ?
C103 C98 C99 119.0(6) . . ?
C103 C98 C97 121.4(6) . . ?
C99 C98 C97 119.5(6) . . ?
C100 C99 C98 119.9(7) . . ?
C100 C99 H99A 120.0 . . ?
C98 C99 H99A 120.0 . . ?
C99 C100 C101 120.3(7) . . ?
C99 C100 H10A 119.9 . . ?
C101 C100 H10A 119.9 . . ?
C102 C101 C100 118.8(7) . . ?
C102 C101 H10B 120.6 . . ?
C100 C101 H10B 120.6 . . ?
C103 C102 C101 121.4(7) . . ?
C103 C102 H10C 119.3 . . ?
C101 C102 H10C 119.3 . . ?
C98 C103 C102 120.5(7) . . ?
C98 C103 H10D 119.7 . . ?
C102 C103 H10D 119.7 . . ?
O50 C104 O32 127.4(6) . . ?
O50 C104 C105 116.1(6) . . ?
O32 C104 C105 116.3(6) . . ?
C110 C105 C106 120.1(7) . . ?
C110 C105 C104 120.3(7) . . ?
C106 C105 C104 119.6(7) . . ?
C105 C106 C107 120.4(8) . . ?
C105 C106 H10E 119.8 . . ?
C107 C106 H10E 119.8 . . ?
C108 C107 C106 120.1(9) . . ?
C108 C107 H10F 119.9 . . ?
C106 C107 H10F 119.9 . . ?
C107 C108 C109 119.7(8) . . ?
C107 C108 H10G 120.1 . . ?
C109 C108 H10G 120.1 . . ?
C110 C109 C108 118.4(8) . . ?
C110 C109 H10H 120.8 . . ?
C108 C109 H10H 120.8 . . ?
C105 C110 C109 121.0(8) . . ?
C105 C110 H11B 119.5 . . ?
C109 C110 H11B 119.5 . . ?
O34 C111 O33 124.8(6) . . ?
O34 C111 C112 118.1(6) . . ?
O33 C111 C112 117.0(6) . . ?
C117 C112 C113 119.5(7) . . ?
C117 C112 C111 122.1(7) . . ?
C113 C112 C111 118.4(8) . . ?
C114 C113 C112 121.3(9) . . ?
C114 C113 H11C 119.4 . . ?
C112 C113 H11C 119.4 . . ?
C113 C114 C115 119.1(8) . . ?
C113 C114 H11D 120.4 . . ?
C115 C114 H11D 120.4 . . ?
C114 C115 C116 120.1(8) . . ?
C114 C115 H11E 120.0 . . ?
C116 C115 H11E 120.0 . . ?
C117 C116 C115 119.8(10) . . ?
C117 C116 H11F 120.1 . . ?
C115 C116 H11F 120.1 . . ?
C112 C117 C116 119.9(8) . . ?
C112 C117 H11G 120.0 . . ?
C116 C117 H11G 120.0 . . ?
N19 C118 C119 120.5(7) . . ?
N19 C118 C123 116.3(7) . . ?
C119 C118 C123 123.2(8) . . ?
C120 C119 C118 116.6(9) . . ?
C120 C119 H11H 121.7 . . ?
C118 C119 H11H 121.7 . . ?
C121 C120 C119 122.0(10) . . ?
C121 C120 H12B 119.0 . . ?
C119 C120 H12B 119.0 . . ?
C120 C121 C122 118.7(10) . . ?
C120 C121 H12C 120.7 . . ?
C122 C121 H12C 120.7 . . ?
N19 C122 C121 120.1(8) . . ?
N19 C122 C125 114.0(7) . . ?
C121 C122 C125 125.9(8) . . ?
N20 C123 C124 126.9(8) . . ?
N20 C123 C118 111.6(6) . . ?
C124 C123 C118 121.3(8) . . ?
C123 C124 H12F 109.5 . . ?
C123 C124 H12G 109.5 . . ?
H12F C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12F C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
N21 C125 C122 114.9(7) . . ?
N21 C125 C126 125.5(7) . . ?
C122 C125 C126 119.6(8) . . ?
C125 C126 H12I 109.5 . . ?
C125 C126 H12J 109.5 . . ?
H12I C126 H12J 109.5 . . ?
C125 C126 H12K 109.5 . . ?
H12I C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
N22 C127 C128 118.3(7) . . ?
N22 C127 C132 112.0(7) . . ?
C128 C127 C132 129.7(8) . . ?
C129 C128 C127 116.7(8) . . ?
C129 C128 H12D 121.6 . . ?
C127 C128 H12D 121.6 . . ?
C130 C129 C128 123.1(9) . . ?
C130 C129 H12E 118.4 . . ?
C128 C129 H12E 118.4 . . ?
C129 C130 C131 117.4(10) . . ?
C129 C130 H13B 121.3 . . ?
C131 C130 H13B 121.3 . . ?
N22 C131 C130 117.7(8) . . ?
N22 C131 C134 112.6(6) . . ?
C130 C131 C134 129.7(9) . . ?
N23 C132 C127 111.9(8) . . ?
N23 C132 C133 123.6(9) . . ?
C127 C132 C133 124.1(8) . . ?
C132 C133 H13E 109.5 . . ?
C132 C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C132 C133 H13G 109.5 . . ?
H13E C133 H13G 109.5 . . ?
H13F C133 H13G 109.5 . . ?
N24 C134 C131 112.9(7) . . ?
N24 C134 C135 125.2(7) . . ?
C131 C134 C135 121.9(7) . . ?
C134 C135 H13H 109.5 . . ?
C134 C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C134 C135 H13J 109.5 . . ?
H13H C135 H13J 109.5 . . ?
H13I C135 H13J 109.5 . . ?
O41 C136 O42 125.8(7) . . ?
O41 C136 C137 116.5(8) . . ?
O42 C136 C137 117.7(7) . . ?
C142 C137 C138 121.0(9) . . ?
C142 C137 C136 119.5(8) . . ?
C138 C137 C136 119.4(9) . . ?
C139 C138 C137 121.9(10) . . ?
C139 C138 H13C 119.1 . . ?
C137 C138 H13C 119.1 . . ?
C138 C139 C140 118.6(10) . . ?
C138 C139 H13D 120.7 . . ?
C140 C139 H13D 120.7 . . ?
C141 C140 C139 118.1(10) . . ?
C141 C140 H14A 120.9 . . ?
C139 C140 H14A 120.9 . . ?
C140 C141 C142 120.7(10) . . ?
C140 C141 H14B 119.7 . . ?
C142 C141 H14B 119.7 . . ?
C137 C142 C141 119.1(10) . . ?
C137 C142 H14C 120.4 . . ?
C141 C142 H14C 120.4 . . ?
O44 C143 O43 122.0(9) . . ?
O44 C143 C144 116.6(9) . . ?
O43 C143 C144 121.3(10) . . ?
C149 C144 C145 121.3(14) . . ?
C149 C144 C143 121.5(14) . . ?
C145 C144 C143 116.8(10) . . ?
C146 C145 C144 119.6(13) . . ?
C146 C145 H14D 120.2 . . ?
C144 C145 H14D 120.2 . . ?
C145 C146 C147 120.0(17) . . ?
C145 C146 H14E 120.0 . . ?
C147 C146 H14E 120.0 . . ?
C148 C147 C146 116.6(15) . . ?
C148 C147 H14F 121.7 . . ?
C146 C147 H14F 121.7 . . ?
C147 C148 C149 122.8(15) . . ?
C147 C148 H14G 118.6 . . ?
C149 C148 H14G 118.6 . . ?
C144 C149 C148 118.7(16) . . ?
C144 C149 H14H 120.6 . . ?
C148 C149 H14H 120.6 . . ?
O46 C150 O45 126.5(7) . . ?
O46 C150 C151 118.2(8) . . ?
O45 C150 C151 115.2(7) . . ?
C152 C151 C156 119.7(10) . . ?
C152 C151 C150 122.7(10) . . ?
C156 C151 C150 117.6(9) . . ?
C151 C152 C153 122.9(12) . . ?
C151 C152 H15A 118.5 . . ?
C153 C152 H15A 118.5 . . ?
C154 C153 C152 118.9(12) . . ?
C154 C153 H15B 120.5 . . ?
C152 C153 H15B 120.5 . . ?
C155 C154 C153 119.6(11) . . ?
C155 C154 H15C 120.2 . . ?
C153 C154 H15C 120.2 . . ?
C154 C155 C156 122.8(12) . . ?
C154 C155 H15D 118.6 . . ?
C156 C155 H15D 118.6 . . ?
C155 C156 C151 115.7(11) . . ?
C155 C156 H15E 122.1 . . ?
C151 C156 H15E 122.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.993(5) . ?
Ni1 O1 2.000(5) . ?
Ni1 O6 2.042(5) . ?
Ni1 O4 2.091(5) . ?
Ni1 N2 2.141(6) . ?
Ni1 N3 2.184(5) . ?
Ni2 N4 1.779(6) . ?
Ni2 O1 1.859(5) . ?
Ni2 N6 1.862(6) . ?
Ni2 N5 1.868(6) . ?
Ni3 O7 2.037(5) . ?
Ni3 O8 2.043(5) . ?
Ni3 O1 2.065(5) . ?
Ni3 O12 2.099(5) . ?
Ni3 O10 2.108(4) . ?
Ni3 O5 2.111(5) . ?
Ni4 N7 1.980(6) . ?
Ni4 O13 2.015(5) . ?
Ni4 O18 2.022(5) . ?
Ni4 O17 2.093(5) . ?
Ni4 N8 2.142(6) . ?
Ni4 N9 2.168(6) . ?
Ni5 N10 1.795(5) . ?
Ni5 O13 1.848(5) . ?
Ni5 N11 1.869(6) . ?
Ni5 N12 1.886(6) . ?
Ni6 O19 2.044(5) . ?
Ni6 O20 2.055(5) . ?
Ni6 O13 2.057(5) . ?
Ni6 O24 2.079(5) . ?
Ni6 O22 2.114(5) . ?
Ni6 O16 2.135(5) . ?
Ni7 N13 1.957(6) . ?
Ni7 O25 1.996(5) . ?
Ni7 O30 2.041(5) . ?
Ni7 O28 2.128(5) . ?
Ni7 N15 2.145(6) . ?
Ni7 N14 2.145(5) . ?
Ni8 N16 1.790(6) . ?
Ni8 O25 1.834(5) . ?
Ni8 N17 1.879(6) . ?
Ni8 N18 1.896(6) . ?
Ni9 O31 2.023(5) . ?
Ni9 O32 2.058(5) . ?
Ni9 O25 2.068(5) . ?
Ni9 O33 2.079(5) . ?
Ni9 O29 2.105(5) . ?
Ni9 O35 2.124(5) . ?
Ni10 N19 1.999(7) . ?
Ni10 O36 2.013(6) . ?
Ni10 O41 2.032(6) . ?
Ni10 O40 2.102(6) . ?
Ni10 N21 2.151(6) . ?
Ni10 N20 2.165(7) . ?
Ni11 N22 1.811(6) . ?
Ni11 O36 1.846(5) . ?
Ni11 N24 1.869(8) . ?
Ni11 N23 1.876(7) . ?
Ni12 O42 2.031(6) . ?
Ni12 O43 2.061(7) . ?
Ni12 O39 2.062(6) . ?
Ni12 O36 2.075(6) . ?
Ni12 O45 2.084(7) . ?
Ni12 O47 2.112(7) . ?
O1 H1A 0.96(8) . ?
O2 N2 1.391(7) . ?
O2 H2B 0.8400 . ?
O3 N3 1.394(7) . ?
O3 H3B 0.8400 . ?
O4 N5 1.320(7) . ?
O5 N6 1.320(8) . ?
O6 C19 1.266(8) . ?
O7 C19 1.264(8) . ?
O8 C26 1.266(9) . ?
O9 C26 1.303(9) . ?
O10 C33 1.263(8) . ?
O11 C33 1.250(9) . ?
O13 H13K 0.80(8) . ?
O14 N8 1.409(7) . ?
O14 H14I 0.8400 . ?
O15 N9 1.404(8) . ?
O15 H15F 0.8400 . ?
O16 N11 1.299(8) . ?
O17 N12 1.303(7) . ?
O18 C58 1.245(8) . ?
O19 C58 1.283(7) . ?
O20 C65 1.274(7) . ?
O21 C65 1.250(7) . ?
O22 C72 1.299(7) . ?
O23 C72 1.258(9) . ?
O25 H25B 0.92(8) . ?
O26 N14 1.382(7) . ?
O26 H26A 0.8400 . ?
O27 N15 1.410(7) . ?
O27 H27A 0.8400 . ?
O28 N17 1.324(8) . ?
O29 N18 1.325(8) . ?
O30 C97 1.257(7) . ?
O31 C97 1.299(7) . ?
O32 C104 1.253(7) . ?
O33 C111 1.275(7) . ?
O34 C111 1.248(8) . ?
O36 H36B 0.90(9) . ?
O37 N20 1.415(8) . ?
O37 H37B 0.8400 . ?
O38 N21 1.395(8) . ?
O38 H38B 0.8400 . ?
O39 N23 1.347(9) . ?
O40 N24 1.328(9) . ?
O41 C136 1.256(9) . ?
O42 C136 1.289(9) . ?
O43 C143 1.296(10) . ?
O44 C143 1.291(12) . ?
O45 C150 1.285(10) . ?
O46 C150 1.240(9) . ?
O50 C104 1.246(7) . ?
N1 C1 1.340(9) . ?
N1 C5 1.369(9) . ?
N2 C6 1.290(9) . ?
N3 C8 1.268(9) . ?
N4 C10 1.336(10) . ?
N4 C14 1.350(10) . ?
N5 C15 1.322(9) . ?
N6 C17 1.295(9) . ?
N7 C40 1.335(9) . ?
N7 C44 1.351(9) . ?
N8 C45 1.269(9) . ?
N9 C47 1.290(9) . ?
N10 C49 1.339(10) . ?
N10 C53 1.339(8) . ?
N11 C54 1.349(8) . ?
N12 C56 1.338(7) . ?
N13 C83 1.342(7) . ?
N13 C79 1.347(7) . ?
N14 C84 1.298(7) . ?
N15 C86 1.295(7) . ?
N16 C92 1.322(8) . ?
N16 C88 1.361(7) . ?
N17 C93 1.299(7) . ?
N18 C95 1.314(7) . ?
N19 C122 1.328(8) . ?
N19 C118 1.332(8) . ?
N20 C123 1.302(9) . ?
N21 C125 1.292(9) . ?
N22 C127 1.323(9) . ?
N22 C131 1.346(9) . ?
N23 C132 1.319(9) . ?
N24 C134 1.317(8) . ?
C1 C2 1.387(10) . ?
C1 C6 1.482(10) . ?
C2 C3 1.388(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.373(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.374(10) . ?
C4 H4A 0.9500 . ?
C5 C8 1.467(11) . ?
C6 C7 1.479(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.527(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.394(11) . ?
C10 C15 1.469(10) . ?
C11 C12 1.398(12) . ?
C11 H11A 0.9500 . ?
C12 C13 1.398(12) . ?
C12 H12A 0.9500 . ?
C13 C14 1.411(10) . ?
C13 H13A 0.9500 . ?
C14 C17 1.478(11) . ?
C15 C16 1.479(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.483(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.490(10) . ?
C20 C21 1.381(11) . ?
C20 C25 1.433(11) . ?
C21 C22 1.407(10) . ?
C21 H21A 0.9500 . ?
C22 C23 1.430(13) . ?
C22 H22A 0.9500 . ?
C23 C24 1.432(14) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(12) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.502(10) . ?
C27 C32 1.374(11) . ?
C27 C28 1.386(11) . ?
C28 C29 1.371(11) . ?
C28 H28A 0.9500 . ?
C29 C30 1.367(13) . ?
C29 H29A 0.9500 . ?
C30 C31 1.408(13) . ?
C30 H30A 0.9500 . ?
C31 C32 1.391(10) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.510(9) . ?
C34 C35 1.388(10) . ?
C34 C39 1.425(11) . ?
C35 C36 1.398(12) . ?
C35 H35A 0.9500 . ?
C36 C37 1.391(14) . ?
C36 H36A 0.9500 . ?
C37 C38 1.364(13) . ?
C37 H37A 0.9500 . ?
C38 C39 1.345(11) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C41 1.372(10) . ?
C40 C45 1.497(10) . ?
C41 C42 1.390(12) . ?
C41 H41A 0.9500 . ?
C42 C43 1.375(12) . ?
C42 H42A 0.9500 . ?
C43 C44 1.380(10) . ?
C43 H43A 0.9500 . ?
C44 C47 1.491(11) . ?
C45 C46 1.502(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.479(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.401(11) . ?
C49 C54 1.450(12) . ?
C50 C51 1.404(13) . ?
C50 H50A 0.9500 . ?
C51 C52 1.421(12) . ?
C51 H51A 0.9500 . ?
C52 C53 1.386(10) . ?
C52 H52A 0.9500 . ?
C53 C56 1.432(10) . ?
C54 C55 1.498(10) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.501(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.527(9) . ?
C59 C64 1.377(11) . ?
C59 C60 1.384(12) . ?
C60 C61 1.406(12) . ?
C60 H60A 0.9500 . ?
C61 C62 1.390(15) . ?
C61 H61A 0.9500 . ?
C62 C63 1.397(15) . ?
C62 H62A 0.9500 . ?
C63 C64 1.371(11) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 C66 1.494(10) . ?
C66 C71 1.354(12) . ?
C66 C67 1.412(10) . ?
C67 C68 1.391(11) . ?
C67 H67A 0.9500 . ?
C68 C69 1.356(13) . ?
C68 H68A 0.9500 . ?
C69 C70 1.350(14) . ?
C69 H69A 0.9500 . ?
C70 C71 1.414(13) . ?
C70 H70A 0.9500 . ?
C71 H71A 0.9500 . ?
C72 C73 1.463(11) . ?
C73 C78 1.376(13) . ?
C73 C74 1.422(12) . ?
C74 C75 1.395(13) . ?
C74 H74A 0.9500 . ?
C75 C76 1.393(16) . ?
C75 H75A 0.9500 . ?
C76 C77 1.375(14) . ?
C76 H76A 0.9500 . ?
C77 C78 1.396(12) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C79 C80 1.362(10) . ?
C79 C84 1.477(10) . ?
C80 C81 1.411(11) . ?
C80 H80A 0.9500 . ?
C81 C82 1.396(11) . ?
C81 H81A 0.9500 . ?
C82 C83 1.388(10) . ?
C82 H82A 0.9500 . ?
C83 C86 1.488(10) . ?
C84 C85 1.526(10) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.504(9) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.376(10) . ?
C88 C93 1.501(10) . ?
C89 C90 1.411(12) . ?
C89 H89A 0.9500 . ?
C90 C91 1.350(12) . ?
C90 H90A 0.9500 . ?
C91 C92 1.439(10) . ?
C91 H91A 0.9500 . ?
C92 C95 1.463(11) . ?
C93 C94 1.490(11) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.486(10) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.483(9) . ?
C98 C103 1.384(10) . ?
C98 C99 1.421(10) . ?
C99 C100 1.387(10) . ?
C99 H99A 0.9500 . ?
C100 C101 1.411(12) . ?
C100 H10A 0.9500 . ?
C101 C102 1.386(11) . ?
C101 H10B 0.9500 . ?
C102 C103 1.384(10) . ?
C102 H10C 0.9500 . ?
C103 H10D 0.9500 . ?
C104 C105 1.532(10) . ?
C105 C110 1.363(12) . ?
C105 C106 1.374(11) . ?
C106 C107 1.386(12) . ?
C106 H10E 0.9500 . ?
C107 C108 1.374(15) . ?
C107 H10F 0.9500 . ?
C108 C109 1.415(15) . ?
C108 H10G 0.9500 . ?
C109 C110 1.393(12) . ?
C109 H10H 0.9500 . ?
C110 H11B 0.9500 . ?
C111 C112 1.527(10) . ?
C112 C117 1.368(12) . ?
C112 C113 1.391(10) . ?
C113 C114 1.374(12) . ?
C113 H11C 0.9500 . ?
C114 C115 1.381(15) . ?
C114 H11D 0.9500 . ?
C115 C116 1.396(13) . ?
C115 H11E 0.9500 . ?
C116 C117 1.390(11) . ?
C116 H11F 0.9500 . ?
C117 H11G 0.9500 . ?
C118 C119 1.404(13) . ?
C118 C123 1.484(12) . ?
C119 C120 1.401(14) . ?
C119 H11H 0.9500 . ?
C120 C121 1.334(15) . ?
C120 H12B 0.9500 . ?
C121 C122 1.403(13) . ?
C121 H12C 0.9500 . ?
C122 C125 1.479(11) . ?
C123 C124 1.462(12) . ?
C124 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C125 C126 1.501(12) . ?
C126 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C127 C128 1.409(11) . ?
C127 C132 1.446(13) . ?
C128 C129 1.409(14) . ?
C128 H12D 0.9500 . ?
C129 C130 1.380(13) . ?
C129 H12E 0.9500 . ?
C130 C131 1.409(11) . ?
C130 H13B 0.9500 . ?
C131 C134 1.441(12) . ?
C132 C133 1.506(14) . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C134 C135 1.516(12) . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C135 H13J 0.9800 . ?
C136 C137 1.520(12) . ?
C137 C142 1.375(13) . ?
C137 C138 1.390(13) . ?
C138 C139 1.348(13) . ?
C138 H13C 0.9500 . ?
C139 C140 1.465(16) . ?
C139 H13D 0.9500 . ?
C140 C141 1.400(15) . ?
C140 H14A 0.9500 . ?
C141 C142 1.409(14) . ?
C141 H14B 0.9500 . ?
C142 H14C 0.9500 . ?
C143 C144 1.513(17) . ?
C144 C149 1.272(16) . ?
C144 C145 1.441(18) . ?
C145 C146 1.346(18) . ?
C145 H14D 0.9500 . ?
C146 C147 1.389(19) . ?
C146 H14E 0.9500 . ?
C147 C148 1.38(2) . ?
C147 H14F 0.9500 . ?
C148 C149 1.386(19) . ?
C148 H14G 0.9500 . ?
C149 H14H 0.9500 . ?
C150 C151 1.537(12) . ?
C151 C152 1.326(14) . ?
C151 C156 1.425(15) . ?
C152 C153 1.390(14) . ?
C152 H15A 0.9500 . ?
C153 C154 1.356(18) . ?
C153 H15B 0.9500 . ?
C154 C155 1.355(17) . ?
C154 H15C 0.9500 . ?
C155 C156 1.411(14) . ?
C155 H15D 0.9500 . ?
C156 H15E 0.9500 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.678 -0.003 0.076 124 25 ' '
2 0.822 0.003 0.576 124 25 ' '
3 0.335 0.168 0.850 200 37 ' '
4 0.328 0.132 0.647 17 2 ' '
5 -0.165 0.332 0.150 201 37 ' '
6 0.489 0.187 0.602 25 5 ' '
7 0.987 0.314 0.398 25 5 ' '
8 0.824 0.370 0.351 17 2 ' '
9 0.178 0.503 0.924 124 25 ' '
10 0.322 0.497 0.424 124 25 ' '
11 0.665 0.668 0.650 201 37 ' '
12 0.672 0.632 0.853 18 2 ' '
13 1.165 0.832 0.350 201 37 ' '
14 0.511 0.687 0.898 25 5 ' '
15 0.013 0.814 0.102 25 5 ' '
16 0.175 0.870 0.148 18 2 ' '
