#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324995.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_4324995
loop_
_publ_author_name
'Glen E. Alliger'
'Peter Müller'
'Loi H. Do'
'Christopher C. Cummins'
'Daniel G. Nocera'
_publ_section_title
;
 Family of Cofacial Bimetallic Complexes of a Hexaanionic Carboxamide
 Cryptand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4107
_journal_page_last               4115
_journal_paper_doi               10.1021/ic200143b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C85.5 H115.5 K2 N12.5 Ni2 O19.5'
_chemical_formula_weight         1826.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 112.8460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.2311(4)
_cell_length_b                   35.1796(6)
_cell_length_c                   27.2846(5)
_cell_measurement_reflns_used    9408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.11
_cell_measurement_theta_min      2.52
_cell_volume                     19664.8(6)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.9.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            180344
_diffrn_reflns_theta_full        67.73
_diffrn_reflns_theta_max         67.73
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  0.6147
_exptl_absorpt_correction_T_min  0.4985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             7728
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.306(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2956
_refine_ls_number_reflns         32284
_refine_ls_number_restraints     7916
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1318P)²+7.4132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                28726
_reflns_number_total             32284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200143b_si_005.cif
_cod_data_source_block           d09035_sq
_cod_original_formula_sum        'C85.50 H115.50 K2 N12.50 Ni2 O19.50'
_cod_database_code               4324995
loop_
_symmetry_equiv_pos_as_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'
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 0.49036(3) 0.285501(18) 0.75354(3) 0.04495(15) Uani 1 1 d U . .
N1 N 0.48984(18) 0.22712(10) 0.75891(15) 0.0500(7) Uani 1 1 d U . .
C101 C 0.5596(2) 0.21588(11) 0.78785(18) 0.0521(9) Uani 1 1 d U . .
H10C H 0.5807 0.2126 0.7621 0.063 Uiso 1 1 calc R . .
H10D H 0.5618 0.1913 0.8062 0.063 Uiso 1 1 calc R . .
C102 C 0.5961(2) 0.24635(12) 0.82867(19) 0.0551(10) Uani 1 1 d U . .
H10A H 0.5799 0.2471 0.8577 0.066 Uiso 1 1 calc R . .
H10B H 0.6434 0.2407 0.8443 0.066 Uiso 1 1 calc R . .
N101 N 0.58390(17) 0.28301(9) 0.80020(14) 0.0462(7) Uani 1 1 d U . .
O101 O 0.68547(15) 0.30384(9) 0.85666(13) 0.0561(7) Uani 1 1 d U . .
C103 C 0.63183(19) 0.30803(11) 0.81721(16) 0.0448(8) Uani 1 1 d DU . .
C201 C 0.4621(2) 0.21272(12) 0.70271(19) 0.0543(9) Uani 1 1 d U . .
H20A H 0.4774 0.1864 0.7015 0.065 Uiso 1 1 calc R . .
H20B H 0.4138 0.2124 0.6893 0.065 Uiso 1 1 calc R . .
C202 C 0.4837(2) 0.23808(11) 0.66849(18) 0.0493(9) Uani 1 1 d U . .
H20C H 0.5313 0.2355 0.6783 0.059 Uiso 1 1 calc R . .
H20D H 0.4610 0.2310 0.6306 0.059 Uiso 1 1 calc R . .
N201 N 0.46719(17) 0.27784(10) 0.67701(14) 0.0473(7) Uani 1 1 d U . .
O201 O 0.44005(16) 0.29414(8) 0.58983(12) 0.0541(7) Uani 1 1 d U . .
C203 C 0.44407(18) 0.30062(11) 0.63548(16) 0.0435(8) Uani 1 1 d DU . .
C301 C 0.4495(3) 0.21737(12) 0.7895(2) 0.0587(10) Uani 1 1 d U . .
H30C H 0.4782 0.2128 0.8271 0.070 Uiso 1 1 calc R . .
H30D H 0.4248 0.1937 0.7751 0.070 Uiso 1 1 calc R . .
C302 C 0.4014(3) 0.24980(14) 0.7862(2) 0.0657(12) Uani 1 1 d U . .
H30A H 0.3668 0.2512 0.7500 0.079 Uiso 1 1 calc R . .
H30B H 0.3807 0.2455 0.8119 0.079 Uiso 1 1 calc R . .
N301 N 0.44026(19) 0.28541(10) 0.79906(17) 0.0557(8) Uani 1 1 d U . .
O301 O 0.3802(2) 0.30771(10) 0.84530(17) 0.0734(10) Uani 1 1 d U . .
C303 C 0.4250(2) 0.31047(13) 0.82766(19) 0.0552(9) Uani 1 1 d DU . .
Ni2 Ni 0.51223(3) 0.469812(18) 0.74553(3) 0.04911(17) Uani 1 1 d U . .
N2 N 0.50901(19) 0.52844(10) 0.74016(16) 0.0533(7) Uani 1 1 d U . .
C111 C 0.5781(2) 0.54132(12) 0.7609(2) 0.0593(10) Uani 1 1 d U . .
H11C H 0.5808 0.5679 0.7737 0.071 Uiso 1 1 calc R . .
H11D H 0.5945 0.5406 0.7321 0.071 Uiso 1 1 calc R . .
C112 C 0.6200(2) 0.51583(12) 0.8064(2) 0.0570(10) Uani 1 1 d U . .
H11E H 0.6668 0.5214 0.8160 0.068 Uiso 1 1 calc R . .
H11F H 0.6096 0.5200 0.8381 0.068 Uiso 1 1 calc R . .
N102 N 0.60536(18) 0.47618(10) 0.78761(16) 0.0523(8) Uani 1 1 d U . .
O102 O 0.70497(15) 0.45496(9) 0.84672(14) 0.0588(8) Uani 1 1 d U . .
C110 C 0.6517(2) 0.45022(12) 0.80954(18) 0.0483(8) Uani 1 1 d DU . .
C211 C 0.4732(2) 0.53796(12) 0.6833(2) 0.0576(10) Uani 1 1 d U . .
H21A H 0.4901 0.5621 0.6750 0.069 Uiso 1 1 calc R . .
H21B H 0.4263 0.5415 0.6759 0.069 Uiso 1 1 calc R . .
C212 C 0.4813(3) 0.50635(13) 0.6484(2) 0.0572(10) Uani 1 1 d U . .
H21C H 0.4517 0.5106 0.6109 0.069 Uiso 1 1 calc R . .
H21D H 0.5268 0.5059 0.6505 0.069 Uiso 1 1 calc R . .
N202 N 0.46562(18) 0.46992(9) 0.66773(14) 0.0485(7) Uani 1 1 d U . .
O202 O 0.43442(16) 0.44628(8) 0.58279(12) 0.0537(6) Uani 1 1 d U . .
C210 C 0.44156(18) 0.44285(11) 0.63023(16) 0.0439(7) Uani 1 1 d DU . .
C311 C 0.4724(2) 0.54120(13) 0.7725(2) 0.0596(10) Uani 1 1 d U . .
H31C H 0.4505 0.5657 0.7586 0.071 Uiso 1 1 calc R . .
H31D H 0.5030 0.5452 0.8098 0.071 Uiso 1 1 calc R . .
C312 C 0.4216(2) 0.51158(13) 0.7707(2) 0.0590(10) Uani 1 1 d U . .
H31E H 0.4020 0.5182 0.7966 0.071 Uiso 1 1 calc R . .
H31F H 0.3864 0.5108 0.7348 0.071 Uiso 1 1 calc R . .
N302 N 0.45341(18) 0.47470(10) 0.78388(16) 0.0525(7) Uani 1 1 d U . .
O302 O 0.38121(17) 0.45738(10) 0.82143(16) 0.0671(8) Uani 1 1 d U . .
C310 C 0.4302(2) 0.45084(13) 0.81059(19) 0.0549(9) Uani 1 1 d DU . .
C104 C 0.62441(16) 0.34374(11) 0.78531(16) 0.0432(7) Uani 1 1 d DU . .
C105 C 0.64240(18) 0.37841(11) 0.81174(17) 0.0443(8) Uani 1 1 d DU . .
H105 H 0.6589 0.3794 0.8495 0.053 Uiso 1 1 calc R . .
C106 C 0.63578(18) 0.41210(11) 0.78184(17) 0.0433(8) Uani 1 1 d DU . .
C107 C 0.61559(18) 0.41011(10) 0.72720(17) 0.0435(7) Uani 1 1 d DU . .
H107 H 0.6111 0.4327 0.7070 0.052 Uiso 1 1 calc R . .
C109 C 0.60215(19) 0.34240(10) 0.73025(16) 0.0426(7) Uani 1 1 d DU . .
H109 H 0.5871 0.3191 0.7119 0.051 Uiso 1 1 calc R . .
C108 C 0.60198(19) 0.37537(11) 0.70213(16) 0.0452(8) Uani 1 1 d DU . .
O103 O 0.58545(15) 0.37253(7) 0.64796(11) 0.0497(6) Uani 1 1 d DU A .
C113 C 0.6239(2) 0.39231(9) 0.62677(14) 0.0500(8) Uani 1 1 d DU . .
C114 C 0.6896(3) 0.38637(16) 0.6456(2) 0.0529(15) Uani 0.724(5) 1 d PDU A 1
H114 H 0.7106 0.3696 0.6745 0.063 Uiso 0.724(5) 1 calc PR A 1
C115 C 0.7245(3) 0.4055(2) 0.6213(3) 0.0566(15) Uani 0.724(5) 1 d PDU A 1
O104 O 0.7896(2) 0.39768(17) 0.6407(2) 0.0774(16) Uani 0.724(5) 1 d PDU A 1
C119 C 0.8259(3) 0.4120(3) 0.6126(4) 0.082(2) Uani 0.724(5) 1 d PDU A 1
H11A H 0.8308 0.4398 0.6174 0.098 Uiso 0.724(5) 1 calc PR A 1
H11B H 0.8030 0.4065 0.5742 0.098 Uiso 0.724(5) 1 calc PR A 1
C120 C 0.8923(4) 0.3931(3) 0.6338(5) 0.099(3) Uani 0.724(5) 1 d PDU A 1
H12A H 0.9132 0.3969 0.6727 0.119 Uiso 0.724(5) 1 calc PR A 1
H12B H 0.9203 0.4051 0.6174 0.119 Uiso 0.724(5) 1 calc PR A 1
C121 C 0.8866(6) 0.3495(3) 0.6213(8) 0.155(6) Uani 0.724(5) 1 d PDU A 1
H12C H 0.9300 0.3378 0.6371 0.232 Uiso 0.724(5) 1 calc PR A 1
H12D H 0.8687 0.3457 0.5827 0.232 Uiso 0.724(5) 1 calc PR A 1
H12E H 0.8577 0.3378 0.6364 0.232 Uiso 0.724(5) 1 calc PR A 1
C116 C 0.6944(3) 0.4297(3) 0.5792(3) 0.067(2) Uani 0.724(5) 1 d PDU A 1
H116 H 0.7187 0.4405 0.5607 0.080 Uiso 0.724(5) 1 calc PR A 1
C118 C 0.5919(3) 0.41896(18) 0.5871(2) 0.0536(14) Uani 0.724(5) 1 d PDU A 1
H118 H 0.5465 0.4237 0.5764 0.064 Uiso 0.724(5) 1 calc PR A 1
C117 C 0.6291(3) 0.43837(19) 0.5637(3) 0.0583(15) Uani 0.724(5) 1 d PDU A 1
O105 O 0.6030(2) 0.46422(14) 0.52396(18) 0.0627(12) Uani 0.724(5) 1 d PDU A 1
C122 C 0.5349(3) 0.4738(2) 0.5060(3) 0.0607(15) Uani 0.724(5) 1 d PDU A 1
H12F H 0.5257 0.4866 0.5346 0.073 Uiso 0.724(5) 1 calc PR A 1
H12G H 0.5076 0.4506 0.4953 0.073 Uiso 0.724(5) 1 calc PR A 1
C123 C 0.5208(3) 0.49987(18) 0.4593(3) 0.0611(15) Uani 0.724(5) 1 d PDU A 1
H12H H 0.5483 0.5229 0.4708 0.073 Uiso 0.724(5) 1 calc PR A 1
H12I H 0.4745 0.5080 0.4461 0.073 Uiso 0.724(5) 1 calc PR A 1
C124 C 0.5338(8) 0.4808(3) 0.4145(4) 0.069(3) Uani 0.724(5) 1 d PDU A 1
H12J H 0.5235 0.4985 0.3846 0.103 Uiso 0.724(5) 1 calc PR A 1
H12K H 0.5064 0.4580 0.4028 0.103 Uiso 0.724(5) 1 calc PR A 1
H12L H 0.5799 0.4734 0.4271 0.103 Uiso 0.724(5) 1 calc PR A 1
C14A C 0.6896(4) 0.4007(3) 0.6548(5) 0.045(3) Uani 0.276(5) 1 d PDU A 2
H14A H 0.7102 0.3927 0.6907 0.054 Uiso 0.276(5) 1 calc PR A 2
C15A C 0.7258(5) 0.4205(4) 0.6317(5) 0.058(3) Uani 0.276(5) 1 d PDU A 2
O04A O 0.7906(5) 0.4263(4) 0.6609(5) 0.079(3) Uani 0.276(5) 1 d PDU A 2
C19A C 0.8327(9) 0.4427(6) 0.6395(10) 0.095(4) Uani 0.276(5) 1 d PDU A 2
H19A H 0.8695 0.4562 0.6669 0.114 Uiso 0.276(5) 1 calc PR A 2
H19B H 0.8092 0.4604 0.6100 0.114 Uiso 0.276(5) 1 calc PR A 2
C20A C 0.8559(17) 0.4072(9) 0.6194(12) 0.121(5) Uani 0.276(5) 1 d PDU A 2
H20E H 0.8883 0.4146 0.6045 0.146 Uiso 0.276(5) 1 calc PR A 2
H20F H 0.8183 0.3952 0.5907 0.146 Uiso 0.276(5) 1 calc PR A 2
C21A C 0.887(2) 0.3779(9) 0.6657(18) 0.159(11) Uani 0.276(5) 1 d PDU A 2
H21E H 0.9154 0.3603 0.6562 0.239 Uiso 0.276(5) 1 calc PR A 2
H21F H 0.8529 0.3636 0.6715 0.239 Uiso 0.276(5) 1 calc PR A 2
H21G H 0.9137 0.3915 0.6984 0.239 Uiso 0.276(5) 1 calc PR A 2
C16A C 0.6944(5) 0.4310(6) 0.5788(5) 0.061(4) Uani 0.276(5) 1 d PDU A 2
H16A H 0.7186 0.4432 0.5613 0.074 Uiso 0.276(5) 1 calc PR A 2
C18A C 0.5920(6) 0.4044(3) 0.5747(3) 0.061(4) Uani 0.276(5) 1 d PDU A 2
H18A H 0.5468 0.3996 0.5556 0.073 Uiso 0.276(5) 1 calc PR A 2
C17A C 0.6290(6) 0.4241(4) 0.5512(4) 0.062(3) Uani 0.276(5) 1 d PDU A 2
O05A O 0.6017(4) 0.4332(3) 0.4985(4) 0.059(3) Uani 0.276(5) 1 d PDU A 2
C22A C 0.5319(5) 0.4310(5) 0.4706(5) 0.063(4) Uani 0.276(5) 1 d PDU A 2
H22A H 0.5097 0.4464 0.4888 0.075 Uiso 0.276(5) 1 calc PR A 2
H22B H 0.5170 0.4043 0.4689 0.075 Uiso 0.276(5) 1 calc PR A 2
C23A C 0.5172(7) 0.4462(5) 0.4152(5) 0.060(4) Uani 0.276(5) 1 d PDU A 2
H23A H 0.4729 0.4382 0.3911 0.073 Uiso 0.276(5) 1 calc PR A 2
H23B H 0.5489 0.4357 0.4014 0.073 Uiso 0.276(5) 1 calc PR A 2
C24A C 0.521(2) 0.4894(6) 0.4167(13) 0.075(8) Uani 0.276(5) 1 d PDU A 2
H24A H 0.5112 0.4991 0.3807 0.112 Uiso 0.276(5) 1 calc PR A 2
H24B H 0.5656 0.4972 0.4399 0.112 Uiso 0.276(5) 1 calc PR A 2
H24C H 0.4900 0.4997 0.4305 0.112 Uiso 0.276(5) 1 calc PR A 2
C204 C 0.41969(17) 0.33788(10) 0.64791(14) 0.0426(8) Uani 1 1 d DU . .
C205 C 0.43912(18) 0.37192(11) 0.63226(16) 0.0425(8) Uani 1 1 d DU . .
H205 H 0.4646 0.3717 0.6112 0.051 Uiso 1 1 calc R . .
C206 C 0.42044(18) 0.40666(10) 0.64807(16) 0.0434(7) Uani 1 1 d DU . .
C207 C 0.38004(19) 0.40641(11) 0.67581(17) 0.0470(8) Uani 1 1 d DU . .
H207 H 0.3695 0.4297 0.6883 0.056 Uiso 1 1 calc R . .
C209 C 0.37710(19) 0.33800(11) 0.67415(17) 0.0453(8) Uani 1 1 d DU . .
H209 H 0.3632 0.3148 0.6842 0.054 Uiso 1 1 calc R . .
C208 C 0.35509(19) 0.37314(11) 0.68550(17) 0.0461(8) Uani 1 1 d DU B .
O203 O 0.31156(14) 0.37429(8) 0.71067(14) 0.0560(7) Uani 1 1 d DU . .
C213 C 0.2561(4) 0.3514(2) 0.6939(4) 0.0606(18) Uani 0.644(8) 1 d PDU B 1
C214 C 0.2125(4) 0.3572(2) 0.6419(4) 0.0553(18) Uani 0.644(8) 1 d PDU B 1
H214 H 0.2209 0.3752 0.6195 0.066 Uiso 0.644(8) 1 calc PR B 1
C215 C 0.1557(4) 0.3353(2) 0.6240(3) 0.0665(18) Uani 0.644(8) 1 d PDU B 1
O204 O 0.1128(3) 0.3430(2) 0.5734(3) 0.091(2) Uani 0.644(8) 1 d PDU B 1
C219 C 0.0492(4) 0.3271(4) 0.5535(5) 0.110(3) Uani 0.644(8) 1 d PDU B 1
H21H H 0.0263 0.3339 0.5770 0.132 Uiso 0.644(8) 1 calc PR B 1
H21I H 0.0518 0.2991 0.5521 0.132 Uiso 0.644(8) 1 calc PR B 1
C220 C 0.0126(6) 0.3430(4) 0.4980(5) 0.125(4) Uani 0.644(8) 1 d PDU B 1
H22C H -0.0305 0.3303 0.4820 0.150 Uiso 0.644(8) 1 calc PR B 1
H22D H 0.0373 0.3371 0.4756 0.150 Uiso 0.644(8) 1 calc PR B 1
C221 C 0.0022(9) 0.3864(4) 0.4983(7) 0.149(7) Uani 0.644(8) 1 d PDU B 1
H22E H -0.0192 0.3955 0.4616 0.224 Uiso 0.644(8) 1 calc PR B 1
H22F H 0.0446 0.3991 0.5153 0.224 Uiso 0.644(8) 1 calc PR B 1
H22G H -0.0252 0.3922 0.5180 0.224 Uiso 0.644(8) 1 calc PR B 1
C216 C 0.1443(5) 0.3092(2) 0.6564(4) 0.0646(18) Uani 0.644(8) 1 d PDU B 1
H216 H 0.1052 0.2948 0.6437 0.078 Uiso 0.644(8) 1 calc PR B 1
C218 C 0.2478(6) 0.3244(4) 0.7277(5) 0.065(3) Uani 0.644(8) 1 d PDU B 1
H218 H 0.2799 0.3201 0.7624 0.078 Uiso 0.644(8) 1 calc PR B 1
C217 C 0.1899(6) 0.3038(3) 0.7079(4) 0.069(2) Uani 0.644(8) 1 d PDU B 1
O205 O 0.1739(5) 0.2775(4) 0.7375(4) 0.081(2) Uani 0.644(8) 1 d PDU B 1
C222 C 0.2241(6) 0.2654(3) 0.7863(5) 0.090(3) Uani 0.644(8) 1 d PDU B 1
H22H H 0.2417 0.2873 0.8104 0.108 Uiso 0.644(8) 1 calc PR B 1
H22I H 0.2603 0.2533 0.7795 0.108 Uiso 0.644(8) 1 calc PR B 1
C223 C 0.1929(6) 0.2371(3) 0.8110(5) 0.097(3) Uani 0.644(8) 1 d PDU B 1
H22J H 0.2266 0.2268 0.8440 0.116 Uiso 0.644(8) 1 calc PR B 1
H22K H 0.1748 0.2156 0.7861 0.116 Uiso 0.644(8) 1 calc PR B 1
C224 C 0.1385(8) 0.2553(4) 0.8239(7) 0.128(5) Uani 0.644(8) 1 d PDU B 1
H22L H 0.1171 0.2358 0.8371 0.192 Uiso 0.644(8) 1 calc PR B 1
H22M H 0.1065 0.2668 0.7916 0.192 Uiso 0.644(8) 1 calc PR B 1
H22N H 0.1570 0.2749 0.8511 0.192 Uiso 0.644(8) 1 calc PR B 1
C13B C 0.2588(5) 0.3485(3) 0.6885(7) 0.050(2) Uani 0.356(8) 1 d PDU B 2
C14B C 0.2195(6) 0.3471(4) 0.6347(7) 0.061(3) Uani 0.356(8) 1 d PDU B 2
H14B H 0.2277 0.3636 0.6104 0.074 Uiso 0.356(8) 1 calc PR B 2
C15B C 0.1674(7) 0.3210(5) 0.6165(6) 0.087(4) Uani 0.356(8) 1 d PDU B 2
O04B O 0.1311(6) 0.3200(4) 0.5622(5) 0.110(4) Uani 0.356(8) 1 d PDU B 2
C19B C 0.0826(12) 0.2917(8) 0.5400(8) 0.137(7) Uani 0.356(8) 1 d PDU B 2
H19C H 0.0443 0.2987 0.5481 0.165 Uiso 0.356(8) 1 calc PR B 2
H19D H 0.0998 0.2675 0.5585 0.165 Uiso 0.356(8) 1 calc PR B 2
C20B C 0.0588(12) 0.2846(8) 0.4809(8) 0.159(9) Uani 0.356(8) 1 d PDU B 2
H20G H 0.0967 0.2782 0.4719 0.191 Uiso 0.356(8) 1 calc PR B 2
H20H H 0.0394 0.3084 0.4618 0.191 Uiso 0.356(8) 1 calc PR B 2
C21B C 0.0069(14) 0.2519(9) 0.4605(12) 0.157(11) Uani 0.356(8) 1 d PDU B 2
H21J H -0.0095 0.2504 0.4217 0.235 Uiso 0.356(8) 1 calc PR B 2
H21K H -0.0294 0.2571 0.4714 0.235 Uiso 0.356(8) 1 calc PR B 2
H21L H 0.0273 0.2276 0.4759 0.235 Uiso 0.356(8) 1 calc PR B 2
C16B C 0.1580(9) 0.2981(5) 0.6541(7) 0.084(4) Uani 0.356(8) 1 d PDU B 2
H16B H 0.1216 0.2814 0.6429 0.101 Uiso 0.356(8) 1 calc PR B 2
C18B C 0.2512(10) 0.3240(6) 0.7258(8) 0.060(3) Uani 0.356(8) 1 d PDU B 2
H18B H 0.2804 0.3246 0.7621 0.072 Uiso 0.356(8) 1 calc PR B 2
C17B C 0.1993(10) 0.2985(6) 0.7078(7) 0.073(3) Uani 0.356(8) 1 d PDU B 2
O05B O 0.1889(12) 0.2743(8) 0.7435(8) 0.098(4) Uani 0.356(8) 1 d PDU B 2
C22B C 0.2260(15) 0.2807(7) 0.7988(8) 0.113(5) Uani 0.356(8) 1 d PDU B 2
H22O H 0.2166 0.3067 0.8080 0.136 Uiso 0.356(8) 1 calc PR B 2
H22P H 0.2730 0.2796 0.8054 0.136 Uiso 0.356(8) 1 calc PR B 2
C23B C 0.2122(16) 0.2527(7) 0.8348(10) 0.127(5) Uani 0.356(8) 1 d PDU B 2
H23C H 0.1686 0.2575 0.8353 0.153 Uiso 0.356(8) 1 calc PR B 2
H23D H 0.2452 0.2552 0.8715 0.153 Uiso 0.356(8) 1 calc PR B 2
C24B C 0.2148(18) 0.2130(7) 0.8139(14) 0.151(10) Uani 0.356(8) 1 d PDU B 2
H24D H 0.2146 0.1942 0.8403 0.226 Uiso 0.356(8) 1 calc PR B 2
H24E H 0.2547 0.2102 0.8071 0.226 Uiso 0.356(8) 1 calc PR B 2
H24F H 0.1766 0.2090 0.7807 0.226 Uiso 0.356(8) 1 calc PR B 2
C304 C 0.4645(2) 0.34648(12) 0.84138(17) 0.0518(8) Uani 1 1 d DU . .
C305 C 0.4328(2) 0.38065(13) 0.82064(18) 0.0514(9) Uani 1 1 d DU . .
H305 H 0.3876 0.3805 0.7987 0.062 Uiso 1 1 calc R . .
C306 C 0.4665(2) 0.41490(12) 0.83164(17) 0.0517(9) Uani 1 1 d DU . .
C307 C 0.5320(2) 0.41580(12) 0.86606(18) 0.0519(9) Uani 1 1 d DU . .
H307 H 0.5555 0.4391 0.8741 0.062 Uiso 1 1 calc R . .
C309 C 0.5303(2) 0.34698(12) 0.87473(18) 0.0528(9) Uani 1 1 d DU . .
H309 H 0.5530 0.3239 0.8879 0.063 Uiso 1 1 calc R . .
C308 C 0.5623(2) 0.38159(12) 0.88856(18) 0.0522(9) Uani 1 1 d DU C .
O303 O 0.62687(15) 0.38125(9) 0.92489(13) 0.0583(7) Uani 1 1 d DU . .
C313 C 0.6478(3) 0.4113(3) 0.9628(4) 0.052(2) Uani 0.562(10) 1 d PDU C 1
C314 C 0.6351(5) 0.4060(3) 1.0079(4) 0.059(2) Uani 0.562(10) 1 d PDU C 1
H314 H 0.6132 0.3838 1.0120 0.071 Uiso 0.562(10) 1 calc PR C 1
C315 C 0.6552(7) 0.4342(4) 1.0480(5) 0.064(2) Uani 0.562(10) 1 d PDU C 1
O304 O 0.6411(6) 0.4279(4) 1.0923(4) 0.080(3) Uani 0.562(10) 1 d PDU C 1
C319 C 0.6417(8) 0.4611(5) 1.1245(7) 0.085(4) Uani 0.562(10) 1 d PDU C 1
H31A H 0.6067 0.4586 1.1382 0.102 Uiso 0.562(10) 1 calc PR C 1
H31B H 0.6326 0.4842 1.1019 0.102 Uiso 0.562(10) 1 calc PR C 1
C320 C 0.7053(8) 0.4657(4) 1.1699(6) 0.087(4) Uani 0.562(10) 1 d PDU C 1
H32A H 0.7407 0.4662 1.1564 0.105 Uiso 0.562(10) 1 calc PR C 1
H32B H 0.7129 0.4436 1.1940 0.105 Uiso 0.562(10) 1 calc PR C 1
C321 C 0.7076(9) 0.5012(3) 1.2001(5) 0.069(3) Uani 0.562(10) 1 d PDU C 1
H32C H 0.7506 0.5035 1.2292 0.103 Uiso 0.562(10) 1 calc PR C 1
H32D H 0.6738 0.5003 1.2148 0.103 Uiso 0.562(10) 1 calc PR C 1
H32E H 0.7000 0.5231 1.1763 0.103 Uiso 0.562(10) 1 calc PR C 1
C316 C 0.6867(7) 0.4663(4) 1.0412(5) 0.063(2) Uani 0.562(10) 1 d PDU C 1
H316 H 0.7005 0.4852 1.0681 0.076 Uiso 0.562(10) 1 calc PR C 1
C318 C 0.6785(7) 0.4436(3) 0.9549(5) 0.055(2) Uani 0.562(10) 1 d PDU C 1
H318 H 0.6859 0.4470 0.9231 0.066 Uiso 0.562(10) 1 calc PR C 1
C317 C 0.6985(6) 0.4712(3) 0.9955(4) 0.056(2) Uani 0.562(10) 1 d PDU C 1
O305 O 0.7283(4) 0.5050(2) 0.9921(4) 0.066(2) Uani 0.562(10) 1 d PDU C 1
C322 C 0.7434(7) 0.5123(3) 0.9467(5) 0.078(3) Uani 0.562(10) 1 d PDU C 1
H32F H 0.7046 0.5074 0.9138 0.094 Uiso 0.562(10) 1 calc PR C 1
H32G H 0.7791 0.4953 0.9470 0.094 Uiso 0.562(10) 1 calc PR C 1
C323 C 0.7643(7) 0.5539(3) 0.9487(5) 0.095(3) Uani 0.562(10) 1 d PDU C 1
H32H H 0.7980 0.5595 0.9844 0.114 Uiso 0.562(10) 1 calc PR C 1
H32I H 0.7842 0.5579 0.9223 0.114 Uiso 0.562(10) 1 calc PR C 1
C324 C 0.7096(8) 0.5805(3) 0.9375(6) 0.117(5) Uani 0.562(10) 1 d PDU C 1
H32J H 0.7256 0.6067 0.9398 0.176 Uiso 0.562(10) 1 calc PR C 1
H32K H 0.6898 0.5768 0.9636 0.176 Uiso 0.562(10) 1 calc PR C 1
H32L H 0.6768 0.5758 0.9017 0.176 Uiso 0.562(10) 1 calc PR C 1
C13C C 0.6442(5) 0.4067(3) 0.9672(4) 0.058(3) Uani 0.438(10) 1 d PDU C 2
C14C C 0.6208(6) 0.4007(4) 1.0062(5) 0.064(3) Uani 0.438(10) 1 d PDU C 2
H14C H 0.5927 0.3801 1.0053 0.076 Uiso 0.438(10) 1 calc PR C 2
C15C C 0.6417(9) 0.4277(5) 1.0480(6) 0.067(3) Uani 0.438(10) 1 d PDU C 2
O04C O 0.6184(7) 0.4232(5) 1.0872(6) 0.074(3) Uani 0.438(10) 1 d PDU C 2
C19C C 0.6233(9) 0.4543(6) 1.1223(8) 0.079(4) Uani 0.438(10) 1 d PDU C 2
H19E H 0.5902 0.4518 1.1381 0.095 Uiso 0.438(10) 1 calc PR C 2
H19F H 0.6162 0.4787 1.1028 0.095 Uiso 0.438(10) 1 calc PR C 2
C20C C 0.6909(11) 0.4528(6) 1.1649(9) 0.102(5) Uani 0.438(10) 1 d PDU C 2
H20I H 0.7238 0.4527 1.1488 0.122 Uiso 0.438(10) 1 calc PR C 2
H20J H 0.6965 0.4295 1.1865 0.122 Uiso 0.438(10) 1 calc PR C 2
C21C C 0.6992(14) 0.4881(5) 1.1997(9) 0.097(6) Uani 0.438(10) 1 d PDU C 2
H21M H 0.7399 0.4861 1.2313 0.145 Uiso 0.438(10) 1 calc PR C 2
H21N H 0.6623 0.4901 1.2107 0.145 Uiso 0.438(10) 1 calc PR C 2
H21O H 0.7009 0.5108 1.1794 0.145 Uiso 0.438(10) 1 calc PR C 2
C16C C 0.6820(8) 0.4570(5) 1.0490(6) 0.064(3) Uani 0.438(10) 1 d PDU C 2
H16C H 0.6962 0.4742 1.0782 0.077 Uiso 0.438(10) 1 calc PR C 2
C18C C 0.6837(8) 0.4363(4) 0.9653(6) 0.056(3) Uani 0.438(10) 1 d PDU C 2
H18C H 0.6976 0.4391 0.9367 0.068 Uiso 0.438(10) 1 calc PR C 2
C17C C 0.7024(8) 0.4618(4) 1.0074(6) 0.059(3) Uani 0.438(10) 1 d PDU C 2
O05C O 0.7410(5) 0.4921(3) 1.0102(5) 0.063(2) Uani 0.438(10) 1 d PDU C 2
C22C C 0.7532(8) 0.5025(4) 0.9642(6) 0.073(3) Uani 0.438(10) 1 d PDU C 2
H22Q H 0.7119 0.5092 0.9344 0.088 Uiso 0.438(10) 1 calc PR C 2
H22R H 0.7740 0.4812 0.9528 0.088 Uiso 0.438(10) 1 calc PR C 2
C23C C 0.7990(7) 0.5369(4) 0.9803(6) 0.083(3) Uani 0.438(10) 1 d PDU C 2
H23E H 0.8044 0.5475 0.9486 0.099 Uiso 0.438(10) 1 calc PR C 2
H23F H 0.7799 0.5569 0.9953 0.099 Uiso 0.438(10) 1 calc PR C 2
C24C C 0.8649(7) 0.5251(5) 1.0213(8) 0.104(5) Uani 0.438(10) 1 d PDU C 2
H24G H 0.8937 0.5473 1.0321 0.156 Uiso 0.438(10) 1 calc PR C 2
H24H H 0.8843 0.5058 1.0059 0.156 Uiso 0.438(10) 1 calc PR C 2
H24I H 0.8593 0.5144 1.0525 0.156 Uiso 0.438(10) 1 calc PR C 2
Ni3 Ni 0.19076(3) 0.715258(19) 0.63326(3) 0.04843(16) Uani 1 1 d U . .
N3 N 0.18808(19) 0.77396(10) 0.63206(16) 0.0524(7) Uani 1 1 d U . .
C401 C 0.2172(2) 0.78548(12) 0.6877(2) 0.0560(9) Uani 1 1 d U . .
H40C H 0.2025 0.8115 0.6914 0.067 Uiso 1 1 calc R . .
H40D H 0.2653 0.7859 0.6996 0.067 Uiso 1 1 calc R . .
C402 C 0.1974(2) 0.75764(11) 0.72289(19) 0.0553(10) Uani 1 1 d U . .
H40A H 0.2206 0.7638 0.7611 0.066 Uiso 1 1 calc R . .
H40B H 0.1497 0.7586 0.7138 0.066 Uiso 1 1 calc R . .
N401 N 0.21711(17) 0.71976(10) 0.71044(15) 0.0493(7) Uani 1 1 d U . .
O401 O 0.25146(16) 0.70181(8) 0.79841(13) 0.0560(7) Uani 1 1 d U . .
C403 C 0.24488(19) 0.69623(11) 0.75158(16) 0.0453(8) Uani 1 1 d DU . .
C501 C 0.2262(3) 0.78634(15) 0.6007(2) 0.0673(12) Uani 1 1 d U . .
H50C H 0.2468 0.8113 0.6139 0.081 Uiso 1 1 calc R . .
H50D H 0.1967 0.7893 0.5629 0.081 Uiso 1 1 calc R . .
C502 C 0.2786(3) 0.75732(15) 0.6054(3) 0.0699(13) Uani 1 1 d U . .
H50A H 0.2989 0.7634 0.5798 0.084 Uiso 1 1 calc R . .
H50B H 0.3130 0.7578 0.6417 0.084 Uiso 1 1 calc R . .
N501 N 0.2481(2) 0.71954(11) 0.59377(17) 0.0580(8) Uani 1 1 d U . .
O501 O 0.3251(2) 0.69823(12) 0.5634(2) 0.0847(11) Uani 1 1 d U . .
C503 C 0.2750(3) 0.69401(15) 0.5728(2) 0.0628(10) Uani 1 1 d DU . .
C601 C 0.1180(2) 0.78511(12) 0.60612(19) 0.0555(9) Uani 1 1 d U . .
H60C H 0.1142 0.8098 0.5877 0.067 Uiso 1 1 calc R . .
H60D H 0.0992 0.7880 0.6334 0.067 Uiso 1 1 calc R . .
C602 C 0.0809(2) 0.75475(13) 0.56642(19) 0.0572(10) Uani 1 1 d U . .
H60A H 0.0334 0.7599 0.5529 0.069 Uiso 1 1 calc R . .
H60B H 0.0945 0.7547 0.5359 0.069 Uiso 1 1 calc R . .
N601 N 0.09557(18) 0.71750(10) 0.59380(15) 0.0494(7) Uani 1 1 d U . .
O601 O -0.00819(16) 0.69647(9) 0.54258(14) 0.0628(8) Uani 1 1 d U . .
C603 C 0.0471(2) 0.69244(12) 0.57848(18) 0.0507(9) Uani 1 1 d DU . .
Ni4 Ni 0.18952(4) 0.53114(2) 0.63183(3) 0.05271(18) Uani 1 1 d U . .
N4 N 0.19213(19) 0.47250(10) 0.63297(17) 0.0578(8) Uani 1 1 d U . .
C412 C 0.2118(2) 0.49175(12) 0.7249(2) 0.0553(9) Uani 1 1 d U . .
H41C H 0.1651 0.4912 0.7192 0.066 Uiso 1 1 calc R . .
H41D H 0.2380 0.4865 0.7629 0.066 Uiso 1 1 calc R . .
C411 C 0.2254(2) 0.46217(13) 0.6907(2) 0.0581(10) Uani 1 1 d U . .
H41E H 0.2730 0.4602 0.7004 0.070 Uiso 1 1 calc R . .
H41F H 0.2094 0.4371 0.6971 0.070 Uiso 1 1 calc R . .
N402 N 0.22884(17) 0.52887(10) 0.71063(15) 0.0506(7) Uani 1 1 d U . .
O402 O 0.26287(17) 0.54902(8) 0.79689(13) 0.0581(7) Uani 1 1 d U . .
C410 C 0.25421(19) 0.55366(11) 0.74964(17) 0.0461(8) Uani 1 1 d DU . .
C511 C 0.2306(3) 0.46160(14) 0.6011(2) 0.0645(11) Uani 1 1 d U . .
H51A H 0.2014 0.4603 0.5630 0.077 Uiso 1 1 calc R . .
H51B H 0.2500 0.4361 0.6123 0.077 Uiso 1 1 calc R . .
C512 C 0.2840(3) 0.49027(15) 0.6088(2) 0.0650(11) Uani 1 1 d U . .
H51C H 0.3167 0.4892 0.6458 0.078 Uiso 1 1 calc R . .
H51D H 0.3062 0.4846 0.5844 0.078 Uiso 1 1 calc R . .
N502 N 0.2539(2) 0.52832(12) 0.59733(16) 0.0596(8) Uani 1 1 d U . .
O502 O 0.3216(2) 0.54508(12) 0.55679(18) 0.0800(10) Uani 1 1 d U . .
C510 C 0.2745(2) 0.55095(14) 0.5702(2) 0.0601(10) Uani 1 1 d DU . .
C611 C 0.1233(2) 0.45946(13) 0.6097(2) 0.0669(12) Uani 1 1 d U . .
H61A H 0.1062 0.4572 0.6381 0.080 Uiso 1 1 calc R . .
H61B H 0.1211 0.4341 0.5934 0.080 Uiso 1 1 calc R . .
C612 C 0.0818(3) 0.48732(14) 0.5678(2) 0.0724(15) Uani 1 1 d U . .
H61C H 0.0933 0.4864 0.5362 0.087 Uiso 1 1 calc R . .
H61D H 0.0349 0.4810 0.5565 0.087 Uiso 1 1 calc R . .
N602 N 0.09511(19) 0.52560(11) 0.59237(17) 0.0583(9) Uani 1 1 d U . .
O602 O -0.00666(17) 0.54685(10) 0.53411(15) 0.0687(9) Uani 1 1 d U . .
C610 C 0.0467(2) 0.55043(13) 0.5746(2) 0.0560(10) Uani 1 1 d DU . .
C404 C 0.27231(18) 0.66043(11) 0.73785(15) 0.0472(8) Uani 1 1 d DU . .
C405 C 0.2550(2) 0.62494(11) 0.75138(17) 0.0451(8) Uani 1 1 d DU . .
H405 H 0.2288 0.6235 0.7718 0.054 Uiso 1 1 calc R . .
C406 C 0.27588(19) 0.59174(11) 0.73513(16) 0.0452(8) Uani 1 1 d DU . .
C407 C 0.31884(19) 0.59360(11) 0.70948(17) 0.0467(8) Uani 1 1 d DU . .
H407 H 0.3328 0.5711 0.6978 0.056 Uiso 1 1 calc R . .
C409 C 0.31579(19) 0.66247(12) 0.71260(18) 0.0490(8) Uani 1 1 d DU . .
H409 H 0.3279 0.6865 0.7033 0.059 Uiso 1 1 calc R . .
C408 C 0.3414(2) 0.62955(12) 0.70099(18) 0.0502(9) Uani 1 1 d DU . .
O403 O 0.38843(14) 0.63092(9) 0.67938(13) 0.0528(6) Uani 1 1 d DU . .
C413 C 0.4515(2) 0.63979(11) 0.71436(18) 0.0538(9) Uani 1 1 d DU . .
C414 C 0.4972(2) 0.64487(13) 0.6914(2) 0.0574(9) Uani 1 1 d DU . .
H414 H 0.4843 0.6435 0.6540 0.069 Uiso 1 1 calc R . .
C415 C 0.5621(2) 0.65193(14) 0.7244(2) 0.0614(10) Uani 1 1 d DU . .
O404 O 0.61114(18) 0.65710(12) 0.70667(17) 0.0762(10) Uani 1 1 d DU . .
C419 C 0.5946(3) 0.65562(18) 0.6497(3) 0.0794(14) Uani 1 1 d DU . .
H41A H 0.5630 0.6759 0.6314 0.095 Uiso 1 1 calc R . .
H41B H 0.5749 0.6307 0.6352 0.095 Uiso 1 1 calc R . .
C420 C 0.6569(3) 0.66117(18) 0.6417(3) 0.0814(15) Uani 1 1 d DU . .
H42A H 0.6481 0.6584 0.6034 0.098 Uiso 1 1 calc R . .
H42B H 0.6882 0.6411 0.6612 0.098 Uiso 1 1 calc R . .
C421 C 0.6879(4) 0.69987(19) 0.6607(3) 0.093(2) Uani 1 1 d DU . .
H42C H 0.7276 0.7023 0.6534 0.140 Uiso 1 1 calc R . .
H42D H 0.6991 0.7023 0.6990 0.140 Uiso 1 1 calc R . .
H42E H 0.6570 0.7199 0.6418 0.140 Uiso 1 1 calc R . .
C416 C 0.5805(2) 0.65394(16) 0.7791(2) 0.0672(11) Uani 1 1 d DU . .
H416 H 0.6247 0.6588 0.8015 0.081 Uiso 1 1 calc R . .
C418 C 0.4693(2) 0.64262(13) 0.76877(18) 0.0541(9) Uani 1 1 d DU . .
H418 H 0.4375 0.6404 0.7839 0.065 Uiso 1 1 calc R . .
C417 C 0.5350(2) 0.64887(15) 0.80114(19) 0.0644(11) Uani 1 1 d DU D .
O405 O 0.55479(19) 0.64970(15) 0.85526(15) 0.0839(11) Uani 1 1 d DU . .
C422 C 0.5131(4) 0.6356(3) 0.8801(3) 0.068(2) Uani 0.523(11) 1 d PDU D 1
H42F H 0.4939 0.6111 0.8637 0.082 Uiso 0.523(11) 1 calc PR D 1
H42G H 0.4769 0.6538 0.8741 0.082 Uiso 0.523(11) 1 calc PR D 1
C423 C 0.5500(6) 0.6302(3) 0.9387(4) 0.081(3) Uani 0.523(11) 1 d PDU D 1
H42H H 0.5191 0.6210 0.9541 0.097 Uiso 0.523(11) 1 calc PR D 1
H42I H 0.5828 0.6099 0.9439 0.097 Uiso 0.523(11) 1 calc PR D 1
C424 C 0.5840(9) 0.6637(6) 0.9692(6) 0.111(6) Uani 0.523(11) 1 d PDU D 1
H42J H 0.6084 0.6565 1.0064 0.166 Uiso 0.523(11) 1 calc PR D 1
H42K H 0.5519 0.6834 0.9675 0.166 Uiso 0.523(11) 1 calc PR D 1
H42L H 0.6143 0.6737 0.9541 0.166 Uiso 0.523(11) 1 calc PR D 1
C22D C 0.6184(7) 0.6601(8) 0.8880(5) 0.136(6) Uani 0.477(11) 1 d PDU D 2
H22S H 0.6267 0.6868 0.8814 0.163 Uiso 0.477(11) 1 calc PR D 2
H22T H 0.6503 0.6437 0.8808 0.163 Uiso 0.477(11) 1 calc PR D 2
C23D C 0.6249(9) 0.6551(8) 0.9453(6) 0.146(6) Uani 0.477(11) 1 d PDU D 2
H23G H 0.6289 0.6277 0.9545 0.175 Uiso 0.477(11) 1 calc PR D 2
H23H H 0.6648 0.6681 0.9696 0.175 Uiso 0.477(11) 1 calc PR D 2
C24D C 0.5661(11) 0.6714(10) 0.9525(9) 0.152(8) Uani 0.477(11) 1 d PDU D 2
H24J H 0.5691 0.6660 0.9886 0.229 Uiso 0.477(11) 1 calc PR D 2
H24K H 0.5264 0.6598 0.9266 0.229 Uiso 0.477(11) 1 calc PR D 2
H24L H 0.5648 0.6990 0.9469 0.229 Uiso 0.477(11) 1 calc PR D 2
C504 C 0.2374(2) 0.65675(14) 0.55474(17) 0.0567(9) Uani 1 1 d DU . .
C505 C 0.2718(2) 0.62210(14) 0.56866(19) 0.0570(10) Uani 1 1 d DU . .
H505 H 0.3176 0.6220 0.5884 0.068 Uiso 1 1 calc R . .
C506 C 0.2381(2) 0.58834(14) 0.55325(18) 0.0555(9) Uani 1 1 d DU . .
C507 C 0.1715(2) 0.58852(14) 0.52146(19) 0.0572(10) Uani 1 1 d DU . .
H507 H 0.1485 0.5652 0.5109 0.069 Uiso 1 1 calc R . .
C509 C 0.1712(2) 0.65662(14) 0.52348(19) 0.0579(10) Uani 1 1 d DU . .
H509 H 0.1481 0.6800 0.5146 0.069 Uiso 1 1 calc R . .
C508 C 0.1387(2) 0.62295(14) 0.5052(2) 0.0595(10) Uani 1 1 d DU E .
O503 O 0.07418(16) 0.62411(9) 0.47319(15) 0.0672(9) Uani 1 1 d DU . .
C513 C 0.0494(3) 0.6021(2) 0.4263(3) 0.0676(19) Uani 0.706(8) 1 d PDU E 1
C514 C 0.0627(4) 0.6123(3) 0.3828(3) 0.0697(18) Uani 0.706(8) 1 d PDU E 1
H514 H 0.0897 0.6336 0.3844 0.084 Uiso 0.706(8) 1 calc PR E 1
C515 C 0.0362(4) 0.5909(3) 0.3366(3) 0.0743(18) Uani 0.706(8) 1 d PDU E 1
O504 O 0.0429(4) 0.6003(2) 0.2903(2) 0.104(2) Uani 0.706(8) 1 d PDU E 1
C519 C 0.0804(6) 0.6333(3) 0.2906(4) 0.098(3) Uani 0.706(8) 1 d PDU E 1
H51E H 0.1265 0.6295 0.3149 0.118 Uiso 0.706(8) 1 calc PR E 1
H51F H 0.0631 0.6556 0.3029 0.118 Uiso 0.706(8) 1 calc PR E 1
C520 C 0.0759(7) 0.6398(4) 0.2336(4) 0.117(3) Uani 0.706(8) 1 d PDU E 1
H52A H 0.0313 0.6486 0.2111 0.140 Uiso 0.706(8) 1 calc PR E 1
H52B H 0.1070 0.6600 0.2338 0.140 Uiso 0.706(8) 1 calc PR E 1
C521 C 0.0903(10) 0.6056(5) 0.2112(7) 0.152(5) Uani 0.706(8) 1 d PDU E 1
H52C H 0.0864 0.6106 0.1747 0.228 Uiso 0.706(8) 1 calc PR E 1
H52D H 0.0594 0.5856 0.2108 0.228 Uiso 0.706(8) 1 calc PR E 1
H52E H 0.1348 0.5973 0.2328 0.228 Uiso 0.706(8) 1 calc PR E 1
C516 C -0.0026(4) 0.5597(2) 0.3343(3) 0.0666(17) Uani 0.706(8) 1 d PDU E 1
H516 H -0.0213 0.5453 0.3024 0.080 Uiso 0.706(8) 1 calc PR E 1
C518 C 0.0131(6) 0.5699(3) 0.4269(4) 0.0622(19) Uani 0.706(8) 1 d PDU E 1
H518 H 0.0069 0.5622 0.4579 0.075 Uiso 0.706(8) 1 calc PR E 1
C517 C -0.0137(4) 0.5495(3) 0.3791(3) 0.0598(15) Uani 0.706(8) 1 d PDU E 1
O505 O -0.0515(4) 0.5181(3) 0.3733(4) 0.0671(18) Uani 0.706(8) 1 d PDU E 1
C522 C -0.0639(7) 0.5049(4) 0.4169(4) 0.071(2) Uani 0.706(8) 1 d PDU E 1
H52F H -0.0873 0.5245 0.4289 0.085 Uiso 0.706(8) 1 calc PR E 1
H52G H -0.0225 0.4986 0.4469 0.085 Uiso 0.706(8) 1 calc PR E 1
C523 C -0.1051(7) 0.4702(4) 0.3981(5) 0.076(3) Uani 0.706(8) 1 d PDU E 1
H52H H -0.1113 0.4583 0.4287 0.092 Uiso 0.706(8) 1 calc PR E 1
H52I H -0.0816 0.4518 0.3845 0.092 Uiso 0.706(8) 1 calc PR E 1
C524 C -0.1721(7) 0.4783(6) 0.3543(6) 0.092(4) Uani 0.706(8) 1 d PDU E 1
H52J H -0.1961 0.4544 0.3428 0.138 Uiso 0.706(8) 1 calc PR E 1
H52K H -0.1665 0.4904 0.3240 0.138 Uiso 0.706(8) 1 calc PR E 1
H52L H -0.1968 0.4953 0.3681 0.138 Uiso 0.706(8) 1 calc PR E 1
C13E C 0.0565(6) 0.6037(4) 0.4259(5) 0.057(3) Uani 0.294(8) 1 d PDU E 2
C14E C 0.0807(8) 0.6173(5) 0.3902(6) 0.068(3) Uani 0.294(8) 1 d PDU E 2
H14E H 0.1086 0.6388 0.3976 0.081 Uiso 0.294(8) 1 calc PR E 2
C15E C 0.0621(10) 0.5975(6) 0.3425(6) 0.086(3) Uani 0.294(8) 1 d PDU E 2
O04E O 0.0850(9) 0.6115(6) 0.3058(6) 0.103(4) Uani 0.294(8) 1 d PDU E 2
C19E C 0.0577(11) 0.5993(8) 0.2520(7) 0.103(4) Uani 0.294(8) 1 d PDU E 2
H19G H 0.0163 0.6126 0.2316 0.124 Uiso 0.294(8) 1 calc PR E 2
H19H H 0.0502 0.5715 0.2493 0.124 Uiso 0.294(8) 1 calc PR E 2
C20E C 0.1117(13) 0.6107(8) 0.2334(10) 0.106(5) Uani 0.294(8) 1 d PDU E 2
H20K H 0.1517 0.6179 0.2642 0.128 Uiso 0.294(8) 1 calc PR E 2
H20L H 0.1223 0.5893 0.2146 0.128 Uiso 0.294(8) 1 calc PR E 2
C21E C 0.086(2) 0.6443(11) 0.1961(17) 0.160(10) Uani 0.294(8) 1 d PDU E 2
H21P H 0.1082 0.6453 0.1712 0.239 Uiso 0.294(8) 1 calc PR E 2
H21Q H 0.0948 0.6679 0.2169 0.239 Uiso 0.294(8) 1 calc PR E 2
H21R H 0.0390 0.6415 0.1762 0.239 Uiso 0.294(8) 1 calc PR E 2
C16E C 0.0236(9) 0.5657(6) 0.3351(7) 0.074(4) Uani 0.294(8) 1 d PDU E 2
H16E H 0.0127 0.5516 0.3032 0.088 Uiso 0.294(8) 1 calc PR E 2
C18E C 0.0179(12) 0.5722(6) 0.4213(8) 0.058(3) Uani 0.294(8) 1 d PDU E 2
H18E H 0.0045 0.5639 0.4486 0.069 Uiso 0.294(8) 1 calc PR E 2
C17E C 0.0002(10) 0.5535(6) 0.3723(8) 0.065(3) Uani 0.294(8) 1 d PDU E 2
O05E O -0.0394(10) 0.5228(5) 0.3630(8) 0.062(3) Uani 0.294(8) 1 d PDU E 2
C22E C -0.0558(16) 0.5086(8) 0.4049(10) 0.065(4) Uani 0.294(8) 1 d PDU E 2
H22U H -0.0806 0.5278 0.4159 0.078 Uiso 0.294(8) 1 calc PR E 2
H22V H -0.0159 0.5018 0.4360 0.078 Uiso 0.294(8) 1 calc PR E 2
C23E C -0.0971(15) 0.4738(7) 0.3829(12) 0.081(5) Uani 0.294(8) 1 d PDU E 2
H23I H -0.1035 0.4601 0.4122 0.097 Uiso 0.294(8) 1 calc PR E 2
H23J H -0.0740 0.4566 0.3674 0.097 Uiso 0.294(8) 1 calc PR E 2
C24E C -0.1633(16) 0.4842(12) 0.3404(16) 0.088(9) Uani 0.294(8) 1 d PDU E 2
H24M H -0.1902 0.4613 0.3292 0.132 Uiso 0.294(8) 1 calc PR E 2
H24N H -0.1572 0.4954 0.3098 0.132 Uiso 0.294(8) 1 calc PR E 2
H24O H -0.1851 0.5026 0.3550 0.132 Uiso 0.294(8) 1 calc PR E 2
C604 C 0.06015(17) 0.65563(11) 0.60953(18) 0.0483(8) Uani 1 1 d DU . .
C605 C 0.04659(19) 0.62161(12) 0.58000(19) 0.0499(9) Uani 1 1 d DU . .
H605 H 0.0292 0.6223 0.5422 0.060 Uiso 1 1 calc R . .
C606 C 0.05889(19) 0.58695(12) 0.60677(19) 0.0510(9) Uani 1 1 d DU . .
C607 C 0.0816(2) 0.58540(12) 0.66174(19) 0.0515(9) Uani 1 1 d DU . .
H607 H 0.0903 0.5616 0.6797 0.062 Uiso 1 1 calc R . .
C609 C 0.08271(19) 0.65444(12) 0.66424(17) 0.0476(8) Uani 1 1 d DU . .
H609 H 0.0923 0.6773 0.6843 0.057 Uiso 1 1 calc R . .
C608 C 0.0915(2) 0.61915(12) 0.69021(17) 0.0496(8) Uani 1 1 d DU . .
O603 O 0.11826(16) 0.61826(9) 0.74545(13) 0.0593(7) Uani 1 1 d DU . .
C613 C 0.0798(2) 0.61724(10) 0.77463(18) 0.0525(8) Uani 1 1 d DU F .
C614 C 0.0127(2) 0.61512(12) 0.7525(2) 0.0559(9) Uani 1 1 d DU . .
H614 H -0.0107 0.6127 0.7152 0.067 Uiso 1 1 calc R . .
C615 C -0.0192(2) 0.61663(15) 0.7877(2) 0.0647(11) Uani 1 1 d DU F .
O604 O -0.08613(17) 0.61608(12) 0.76347(17) 0.0764(10) Uani 1 1 d DU . .
C619 C -0.1220(3) 0.6202(3) 0.7971(3) 0.0730(18) Uani 0.833(16) 1 d PDU F 1
H19I H -0.1054 0.6424 0.8207 0.088 Uiso 0.833(16) 1 calc PR F 1
H19J H -0.1160 0.5973 0.8195 0.088 Uiso 0.833(16) 1 calc PR F 1
C620 C -0.1932(4) 0.6256(3) 0.7633(4) 0.090(2) Uani 0.833(16) 1 d PDU F 1
H20M H -0.2088 0.6038 0.7385 0.108 Uiso 0.833(16) 1 calc PR F 1
H20N H -0.1989 0.6490 0.7419 0.108 Uiso 0.833(16) 1 calc PR F 1
C621 C -0.2336(4) 0.6284(4) 0.7964(5) 0.112(4) Uani 0.833(16) 1 d PDU F 1
H21S H -0.2789 0.6343 0.7733 0.168 Uiso 0.833(16) 1 calc PR F 1
H21T H -0.2162 0.6487 0.8228 0.168 Uiso 0.833(16) 1 calc PR F 1
H21U H -0.2321 0.6042 0.8145 0.168 Uiso 0.833(16) 1 calc PR F 1
C19F C -0.1256(11) 0.6015(15) 0.7895(15) 0.081(5) Uani 0.167(16) 1 d PDU F 2
H61E H -0.1127 0.6132 0.8252 0.097 Uiso 0.167(16) 1 calc PR F 2
H61F H -0.1196 0.5737 0.7941 0.097 Uiso 0.167(16) 1 calc PR F 2
C20F C -0.1959(11) 0.6106(15) 0.7563(16) 0.084(6) Uani 0.167(16) 1 d PDU F 2
H62A H -0.2083 0.5975 0.7216 0.101 Uiso 0.167(16) 1 calc PR F 2
H62B H -0.1999 0.6382 0.7493 0.101 Uiso 0.167(16) 1 calc PR F 2
C21F C -0.2436(14) 0.5993(16) 0.7807(19) 0.095(9) Uani 0.167(16) 1 d PDU F 2
H62C H -0.2883 0.6038 0.7550 0.143 Uiso 0.167(16) 1 calc PR F 2
H62D H -0.2356 0.6145 0.8127 0.143 Uiso 0.167(16) 1 calc PR F 2
H62E H -0.2381 0.5723 0.7902 0.143 Uiso 0.167(16) 1 calc PR F 2
C616 C 0.0149(2) 0.61805(16) 0.8425(2) 0.0688(11) Uani 1 1 d DU . .
H616 H -0.0078 0.6181 0.8657 0.083 Uiso 1 1 calc R F .
C618 C 0.1158(2) 0.61960(12) 0.82946(18) 0.0547(9) Uani 1 1 d DU . .
H618 H 0.1621 0.6213 0.8434 0.066 Uiso 1 1 calc R F .
C617 C 0.0822(2) 0.61942(14) 0.86270(19) 0.0618(10) Uani 1 1 d DU F .
O605 O 0.11119(17) 0.62132(12) 0.91693(15) 0.0752(10) Uani 1 1 d DU . .
C622 C 0.1807(3) 0.6260(3) 0.9401(3) 0.0636(18) Uani 0.84(2) 1 d PDU F 1
H22W H 0.1932 0.6505 0.9288 0.076 Uiso 0.84(2) 1 calc PR F 1
H22$ H 0.2024 0.6051 0.9290 0.076 Uiso 0.84(2) 1 calc PR F 1
C623 C 0.2008(3) 0.6254(3) 1.0005(3) 0.071(2) Uani 0.84(2) 1 d PDU F 1
H23K H 0.1848 0.6019 1.0111 0.085 Uiso 0.84(2) 1 calc PR F 1
H23L H 0.1812 0.6474 1.0115 0.085 Uiso 0.84(2) 1 calc PR F 1
C624 C 0.2752(3) 0.6273(3) 1.0278(4) 0.069(2) Uani 0.84(2) 1 d PDU F 1
H24P H 0.2880 0.6297 1.0663 0.104 Uiso 0.84(2) 1 calc PR F 1
H24Q H 0.2912 0.6494 1.0145 0.104 Uiso 0.84(2) 1 calc PR F 1
H24R H 0.2942 0.6041 1.0200 0.104 Uiso 0.84(2) 1 calc PR F 1
C22F C 0.1783(13) 0.629(2) 0.9445(17) 0.075(6) Uani 0.16(2) 1 d PDU F 2
H62F H 0.1848 0.6566 0.9539 0.090 Uiso 0.16(2) 1 calc PR F 2
H62G H 0.2028 0.6231 0.9220 0.090 Uiso 0.16(2) 1 calc PR F 2
C23F C 0.2024(14) 0.6050(16) 0.9947(13) 0.074(6) Uani 0.16(2) 1 d PDU F 2
H62H H 0.1797 0.6123 1.0181 0.088 Uiso 0.16(2) 1 calc PR F 2
H62I H 0.1935 0.5778 0.9853 0.088 Uiso 0.16(2) 1 calc PR F 2
C24F C 0.2753(15) 0.6114(19) 1.023(2) 0.085(11) Uani 0.16(2) 1 d PDU F 2
H62J H 0.2886 0.6059 1.0609 0.128 Uiso 0.16(2) 1 calc PR F 2
H62K H 0.2856 0.6380 1.0185 0.128 Uiso 0.16(2) 1 calc PR F 2
H62L H 0.2988 0.5946 1.0078 0.128 Uiso 0.16(2) 1 calc PR F 2
K1 K 0.78416(4) 0.25535(2) 0.87252(4) 0.04816(19) Uani 1 1 d U . .
K2 K 0.38844(5) 0.24209(2) 0.51905(4) 0.0536(2) Uani 1 1 d U . .
K3 K 0.33052(7) 0.50050(3) 0.86993(5) 0.0740(3) Uani 1 1 d DU . .
K4 K 0.35897(5) 0.49057(3) 0.50617(4) 0.0633(3) Uani 1 1 d DU . .
O1Z O 0.32202(16) 0.19046(8) 0.44891(14) 0.0636(8) Uani 1 1 d DU . .
N1Z N 0.3451(2) 0.12912(9) 0.4419(2) 0.0613(9) Uani 1 1 d DU . .
C1Z C 0.3076(2) 0.15702(12) 0.44508(18) 0.0551(10) Uani 1 1 d DU . .
H1Z H 0.2657 0.1505 0.4443 0.066 Uiso 1 1 calc R . .
C2Z C 0.3264(4) 0.08978(14) 0.4382(4) 0.112(3) Uani 1 1 d DU . .
H2Z1 H 0.3619 0.0740 0.4366 0.168 Uiso 0.50 1 calc PR . .
H2Z2 H 0.2871 0.0858 0.4060 0.168 Uiso 0.50 1 calc PR . .
H2Z3 H 0.3175 0.0827 0.4695 0.168 Uiso 0.50 1 calc PR . .
H2Z4 H 0.2824 0.0877 0.4381 0.168 Uiso 0.50 1 calc PR . .
H2Z5 H 0.3573 0.0759 0.4687 0.168 Uiso 0.50 1 calc PR . .
H2Z6 H 0.3268 0.0790 0.4052 0.168 Uiso 0.50 1 calc PR . .
C3Z C 0.4086(3) 0.1378(2) 0.4406(4) 0.103(2) Uani 1 1 d DU . .
H3Z1 H 0.4302 0.1141 0.4377 0.155 Uiso 0.50 1 calc PR . .
H3Z2 H 0.4356 0.1511 0.4734 0.155 Uiso 0.50 1 calc PR . .
H3Z3 H 0.4027 0.1540 0.4099 0.155 Uiso 0.50 1 calc PR . .
H3Z4 H 0.4154 0.1654 0.4430 0.155 Uiso 0.50 1 calc PR . .
H3Z5 H 0.4101 0.1284 0.4073 0.155 Uiso 0.50 1 calc PR . .
H3Z6 H 0.4430 0.1255 0.4708 0.155 Uiso 0.50 1 calc PR . .
O1Y O 0.41371(16) 0.26136(10) 0.43068(14) 0.0622(7) Uani 1 1 d DU . .
N1Y N 0.4672(2) 0.23768(13) 0.3820(2) 0.0734(11) Uani 1 1 d DU . .
C1Y C 0.4541(2) 0.24010(13) 0.4255(2) 0.0606(9) Uani 1 1 d DU . .
H1Y H 0.4780 0.2241 0.4547 0.073 Uiso 1 1 calc R . .
C2Y C 0.5133(4) 0.2094(2) 0.3791(4) 0.111(3) Uani 1 1 d DU . .
H2Y1 H 0.5178 0.2115 0.3449 0.167 Uiso 0.50 1 calc PR . .
H2Y2 H 0.4974 0.1839 0.3824 0.167 Uiso 0.50 1 calc PR . .
H2Y3 H 0.5559 0.2135 0.4081 0.167 Uiso 0.50 1 calc PR . .
H2Y4 H 0.5295 0.1945 0.4121 0.167 Uiso 0.50 1 calc PR . .
H2Y5 H 0.5500 0.2221 0.3745 0.167 Uiso 0.50 1 calc PR . .
H2Y6 H 0.4915 0.1924 0.3489 0.167 Uiso 0.50 1 calc PR . .
C3Y C 0.4325(4) 0.2607(2) 0.3365(3) 0.0951(19) Uani 1 1 d DU . .
H3Y1 H 0.4486 0.2554 0.3084 0.143 Uiso 0.50 1 calc PR . .
H3Y2 H 0.4392 0.2876 0.3464 0.143 Uiso 0.50 1 calc PR . .
H3Y3 H 0.3858 0.2547 0.3234 0.143 Uiso 0.50 1 calc PR . .
H3Y4 H 0.4005 0.2764 0.3437 0.143 Uiso 0.50 1 calc PR . .
H3Y5 H 0.4099 0.2443 0.3058 0.143 Uiso 0.50 1 calc PR . .
H3Y6 H 0.4633 0.2771 0.3287 0.143 Uiso 0.50 1 calc PR . .
O1X O 0.3552(2) 0.18939(11) 0.58084(16) 0.0768(9) Uani 1 1 d DU . .
N1X N 0.35734(19) 0.12539(11) 0.59592(18) 0.0633(10) Uani 1 1 d DU . .
C1X C 0.3768(2) 0.15704(14) 0.5787(2) 0.0664(11) Uani 1 1 d DU . .
H1X H 0.4091 0.1546 0.5641 0.080 Uiso 1 1 calc R . .
C2X C 0.3091(3) 0.12662(18) 0.6187(3) 0.0813(16) Uani 1 1 d DU . .
H2X1 H 0.3018 0.1009 0.6291 0.122 Uiso 0.50 1 calc PR . .
H2X2 H 0.2681 0.1367 0.5924 0.122 Uiso 0.50 1 calc PR . .
H2X3 H 0.3244 0.1431 0.6501 0.122 Uiso 0.50 1 calc PR . .
H2X4 H 0.2944 0.1529 0.6186 0.122 Uiso 0.50 1 calc PR . .
H2X5 H 0.3281 0.1171 0.6553 0.122 Uiso 0.50 1 calc PR . .
H2X6 H 0.2719 0.1107 0.5977 0.122 Uiso 0.50 1 calc PR . .
C3X C 0.3818(3) 0.08817(17) 0.5897(3) 0.0907(18) Uani 1 1 d DU . .
H3X1 H 0.3629 0.0688 0.6053 0.136 Uiso 0.50 1 calc PR . .
H3X2 H 0.4294 0.0878 0.6077 0.136 Uiso 0.50 1 calc PR . .
H3X3 H 0.3694 0.0828 0.5518 0.136 Uiso 0.50 1 calc PR . .
H3X4 H 0.4116 0.0908 0.5712 0.136 Uiso 0.50 1 calc PR . .
H3X5 H 0.3451 0.0718 0.5688 0.136 Uiso 0.50 1 calc PR . .
H3X6 H 0.4051 0.0768 0.6248 0.136 Uiso 0.50 1 calc PR . .
O1W O 0.26002(16) 0.27195(9) 0.46000(13) 0.0599(7) Uani 1 1 d DU . .
N1W N 0.2190(2) 0.23964(12) 0.51294(18) 0.0681(10) Uani 1 1 d DU . .
C1W C 0.2266(2) 0.24631(13) 0.46756(19) 0.0583(9) Uani 1 1 d DU . .
H1W H 0.2043 0.2299 0.4385 0.070 Uiso 1 1 calc R . .
C2W C 0.1836(3) 0.20610(18) 0.5185(3) 0.0884(17) Uani 1 1 d DU . .
H2W1 H 0.1815 0.2062 0.5537 0.133 Uiso 0.50 1 calc PR . .
H2W2 H 0.2063 0.1831 0.5146 0.133 Uiso 0.50 1 calc PR . .
H2W3 H 0.1393 0.2064 0.4910 0.133 Uiso 0.50 1 calc PR . .
H2W4 H 0.1700 0.1910 0.4858 0.133 Uiso 0.50 1 calc PR . .
H2W5 H 0.1451 0.2140 0.5249 0.133 Uiso 0.50 1 calc PR . .
H2W6 H 0.2121 0.1908 0.5486 0.133 Uiso 0.50 1 calc PR . .
C3W C 0.2516(4) 0.26275(19) 0.5601(2) 0.0864(17) Uani 1 1 d DU . .
H3W1 H 0.2389 0.2540 0.5888 0.130 Uiso 0.50 1 calc PR . .
H3W2 H 0.2389 0.2894 0.5519 0.130 Uiso 0.50 1 calc PR . .
H3W3 H 0.2990 0.2604 0.5713 0.130 Uiso 0.50 1 calc PR . .
H3W4 H 0.2790 0.2818 0.5525 0.130 Uiso 0.50 1 calc PR . .
H3W5 H 0.2790 0.2465 0.5894 0.130 Uiso 0.50 1 calc PR . .
H3W6 H 0.2188 0.2755 0.5701 0.130 Uiso 0.50 1 calc PR . .
O1V O 0.2469(3) 0.4695(2) 0.4264(3) 0.0719(19) Uani 0.562(9) 1 d PDU . 1
N1V N 0.1389(4) 0.4777(3) 0.3795(4) 0.057(2) Uani 0.562(9) 1 d PDU . 1
C1V C 0.1985(4) 0.4696(2) 0.3829(4) 0.0559(18) Uani 0.562(9) 1 d PDU . 1
H1V H 0.2048 0.4635 0.3513 0.067 Uiso 0.562(9) 1 calc PR . 1
C2V C 0.1269(8) 0.4894(6) 0.4263(5) 0.094(5) Uani 0.562(9) 1 d PDU . 1
H2V1 H 0.0800 0.4937 0.4163 0.140 Uiso 0.281(5) 1 calc PR . 1
H2V2 H 0.1507 0.5130 0.4407 0.140 Uiso 0.281(5) 1 calc PR . 1
H2V3 H 0.1418 0.4694 0.4534 0.140 Uiso 0.281(5) 1 calc PR . 1
H2V4 H 0.1684 0.4903 0.4573 0.140 Uiso 0.281(5) 1 calc PR . 1
H2V5 H 0.0976 0.4711 0.4329 0.140 Uiso 0.281(5) 1 calc PR . 1
H2V6 H 0.1066 0.5146 0.4202 0.140 Uiso 0.281(5) 1 calc PR . 1
C3V C 0.0845(5) 0.4790(3) 0.3287(4) 0.083(3) Uani 0.562(9) 1 d PDU . 1
H3V1 H 0.0441 0.4832 0.3343 0.125 Uiso 0.281(5) 1 calc PR . 1
H3V2 H 0.0817 0.4549 0.3100 0.125 Uiso 0.281(5) 1 calc PR . 1
H3V3 H 0.0909 0.4999 0.3074 0.125 Uiso 0.281(5) 1 calc PR . 1
H3V4 H 0.1004 0.4755 0.3002 0.125 Uiso 0.281(5) 1 calc PR . 1
H3V5 H 0.0627 0.5037 0.3245 0.125 Uiso 0.281(5) 1 calc PR . 1
H3V6 H 0.0536 0.4588 0.3271 0.125 Uiso 0.281(5) 1 calc PR . 1
O1O O 0.2407(4) 0.4625(3) 0.4675(4) 0.083(3) Uani 0.438(9) 1 d PDU . 2
N1O N 0.1544(6) 0.4727(4) 0.3904(5) 0.067(3) Uani 0.438(9) 1 d PDU . 2
C1O C 0.2165(6) 0.4653(3) 0.4181(5) 0.079(3) Uani 0.438(9) 1 d PDU . 2
H1O H 0.2444 0.4619 0.3994 0.095 Uiso 0.438(9) 1 calc PR . 2
C2O C 0.1106(9) 0.4780(6) 0.4183(7) 0.081(5) Uani 0.438(9) 1 d PDU . 2
H2O1 H 0.0678 0.4864 0.3930 0.122 Uiso 0.219(5) 1 calc PR . 2
H2O2 H 0.1288 0.4973 0.4461 0.122 Uiso 0.219(5) 1 calc PR . 2
H2O3 H 0.1059 0.4539 0.4345 0.122 Uiso 0.219(5) 1 calc PR . 2
H2O4 H 0.1339 0.4720 0.4561 0.122 Uiso 0.219(5) 1 calc PR . 2
H2O5 H 0.0729 0.4611 0.4029 0.122 Uiso 0.219(5) 1 calc PR . 2
H2O6 H 0.0958 0.5045 0.4146 0.122 Uiso 0.219(5) 1 calc PR . 2
C3O C 0.1267(9) 0.4788(4) 0.3334(5) 0.085(4) Uani 0.438(9) 1 d PDU . 2
H3O1 H 0.0827 0.4894 0.3228 0.128 Uiso 0.219(5) 1 calc PR . 2
H3O2 H 0.1243 0.4545 0.3152 0.128 Uiso 0.219(5) 1 calc PR . 2
H3O3 H 0.1542 0.4965 0.3237 0.128 Uiso 0.219(5) 1 calc PR . 2
H3O4 H 0.1581 0.4708 0.3183 0.128 Uiso 0.219(5) 1 calc PR . 2
H3O5 H 0.1165 0.5058 0.3259 0.128 Uiso 0.219(5) 1 calc PR . 2
H3O6 H 0.0866 0.4638 0.3175 0.128 Uiso 0.219(5) 1 calc PR . 2
O1U O 0.3829(3) 0.45340(14) 0.9572(2) 0.0686(13) Uani 0.667(7) 1 d PDU . 1
N1U N 0.4230(4) 0.3936(2) 0.9843(3) 0.067(2) Uani 0.667(7) 1 d PDU . 1
C1U C 0.4040(4) 0.4219(2) 0.9483(4) 0.0718(18) Uani 0.667(7) 1 d PDU . 1
H1U H 0.4067 0.4181 0.9147 0.086 Uiso 0.667(7) 1 calc PR . 1
C2U C 0.4201(6) 0.3960(3) 1.0358(4) 0.084(3) Uani 0.667(7) 1 d PDU . 1
H2U1 H 0.4360 0.3722 1.0551 0.126 Uiso 0.333(3) 1 calc PR . 1
H2U2 H 0.3748 0.4004 1.0317 0.126 Uiso 0.333(3) 1 calc PR . 1
H2U3 H 0.4474 0.4171 1.0557 0.126 Uiso 0.333(3) 1 calc PR . 1
H2U4 H 0.4029 0.4209 1.0399 0.126 Uiso 0.333(3) 1 calc PR . 1
H2U5 H 0.4640 0.3928 1.0633 0.126 Uiso 0.333(3) 1 calc PR . 1
H2U6 H 0.3914 0.3760 1.0393 0.126 Uiso 0.333(3) 1 calc PR . 1
C3U C 0.4453(9) 0.3572(4) 0.9709(7) 0.103(5) Uani 0.667(7) 1 d PDU . 1
H3U1 H 0.4567 0.3399 1.0014 0.155 Uiso 0.333(3) 1 calc PR . 1
H3U2 H 0.4837 0.3615 0.9624 0.155 Uiso 0.333(3) 1 calc PR . 1
H3U3 H 0.4103 0.3459 0.9402 0.155 Uiso 0.333(3) 1 calc PR . 1
H3U4 H 0.4437 0.3583 0.9346 0.155 Uiso 0.333(3) 1 calc PR . 1
H3U5 H 0.4168 0.3367 0.9736 0.155 Uiso 0.333(3) 1 calc PR . 1
H3U6 H 0.4902 0.3523 0.9958 0.155 Uiso 0.333(3) 1 calc PR . 1
O1N O 0.2790(6) 0.4574(3) 0.9096(5) 0.076(2) Uani 0.333(7) 1 d PDU . 2
N1N N 0.2747(9) 0.3932(4) 0.9033(7) 0.075(4) Uani 0.333(7) 1 d PDU . 2
C1N C 0.2701(8) 0.4262(3) 0.9255(6) 0.070(3) Uani 0.333(7) 1 d PDU . 2
H1N H 0.2592 0.4255 0.9558 0.085 Uiso 0.333(7) 1 calc PR . 2
C2N C 0.2916(14) 0.3915(5) 0.8574(9) 0.091(6) Uani 0.333(7) 1 d PDU . 2
H2N1 H 0.2934 0.3649 0.8474 0.136 Uiso 0.167(3) 1 calc PR . 2
H2N2 H 0.3343 0.4034 0.8658 0.136 Uiso 0.167(3) 1 calc PR . 2
H2N3 H 0.2585 0.4050 0.8277 0.136 Uiso 0.167(3) 1 calc PR . 2
H2N4 H 0.2974 0.4173 0.8465 0.136 Uiso 0.167(3) 1 calc PR . 2
H2N5 H 0.2565 0.3788 0.8281 0.136 Uiso 0.167(3) 1 calc PR . 2
H2N6 H 0.3323 0.3772 0.8663 0.136 Uiso 0.167(3) 1 calc PR . 2
C3N C 0.2619(17) 0.3579(6) 0.9248(12) 0.085(6) Uani 0.333(7) 1 d PDU . 2
H3N1 H 0.2675 0.3366 0.9038 0.128 Uiso 0.167(3) 1 calc PR . 2
H3N2 H 0.2171 0.3580 0.9232 0.128 Uiso 0.167(3) 1 calc PR . 2
H3N3 H 0.2926 0.3552 0.9618 0.128 Uiso 0.167(3) 1 calc PR . 2
H3N4 H 0.2506 0.3633 0.9554 0.128 Uiso 0.167(3) 1 calc PR . 2
H3N5 H 0.3010 0.3418 0.9361 0.128 Uiso 0.167(3) 1 calc PR . 2
H3N6 H 0.2256 0.3447 0.8974 0.128 Uiso 0.167(3) 1 calc PR . 2
O1T O 0.2263(3) 0.45090(15) 0.8550(3) 0.0793(16) Uani 0.660(7) 1 d PDU . 1
N1T N 0.2539(4) 0.3922(2) 0.8891(3) 0.0600(19) Uani 0.660(7) 1 d PDU . 1
C1T C 0.2312(4) 0.4276(2) 0.8886(4) 0.0731(18) Uani 0.660(7) 1 d PDU . 1
H1T H 0.2181 0.4347 0.9166 0.088 Uiso 0.660(7) 1 calc PR . 1
C2T C 0.2729(7) 0.3787(3) 0.8468(4) 0.080(3) Uani 0.660(7) 1 d PDU . 1
H2T1 H 0.2873 0.3522 0.8537 0.121 Uiso 0.330(3) 1 calc PR . 1
H2T2 H 0.3088 0.3944 0.8456 0.121 Uiso 0.330(3) 1 calc PR . 1
H2T3 H 0.2356 0.3804 0.8127 0.121 Uiso 0.330(3) 1 calc PR . 1
H2T4 H 0.2671 0.3991 0.8209 0.121 Uiso 0.330(3) 1 calc PR . 1
H2T5 H 0.2457 0.3569 0.8290 0.121 Uiso 0.330(3) 1 calc PR . 1
H2T6 H 0.3189 0.3709 0.8620 0.121 Uiso 0.330(3) 1 calc PR . 1
C3T C 0.2533(8) 0.3649(4) 0.9282(5) 0.081(4) Uani 0.660(7) 1 d PDU . 1
H3T1 H 0.2708 0.3406 0.9218 0.122 Uiso 0.330(3) 1 calc PR . 1
H3T2 H 0.2085 0.3612 0.9255 0.122 Uiso 0.330(3) 1 calc PR . 1
H3T3 H 0.2804 0.3742 0.9638 0.122 Uiso 0.330(3) 1 calc PR . 1
H3T4 H 0.2357 0.3767 0.9523 0.122 Uiso 0.330(3) 1 calc PR . 1
H3T5 H 0.2980 0.3561 0.9486 0.122 Uiso 0.330(3) 1 calc PR . 1
H3T6 H 0.2260 0.3432 0.9103 0.122 Uiso 0.330(3) 1 calc PR . 1
O1M O 0.4301(7) 0.4636(4) 0.9639(6) 0.089(3) Uani 0.340(7) 1 d PDU . 2
N1M N 0.4487(8) 0.4009(4) 0.9903(7) 0.077(4) Uani 0.340(7) 1 d PDU . 2
C1M C 0.4370(8) 0.4292(4) 0.9560(7) 0.083(4) Uani 0.340(7) 1 d PDU . 2
H1M H 0.4335 0.4226 0.9212 0.100 Uiso 0.340(7) 1 calc PR . 2
C2M C 0.4610(15) 0.4079(6) 1.0459(7) 0.100(6) Uani 0.340(7) 1 d PDU . 2
H2M1 H 0.4701 0.3837 1.0654 0.150 Uiso 0.170(3) 1 calc PR . 2
H2M2 H 0.4226 0.4198 1.0486 0.150 Uiso 0.170(3) 1 calc PR . 2
H2M3 H 0.4987 0.4248 1.0613 0.150 Uiso 0.170(3) 1 calc PR . 2
H2M4 H 0.4575 0.4352 1.0515 0.150 Uiso 0.170(3) 1 calc PR . 2
H2M5 H 0.5050 0.3991 1.0682 0.150 Uiso 0.170(3) 1 calc PR . 2
H2M6 H 0.4289 0.3941 1.0555 0.150 Uiso 0.170(3) 1 calc PR . 2
C3M C 0.4559(14) 0.3623(5) 0.9748(10) 0.072(5) Uani 0.340(7) 1 d PDU . 2
H3M1 H 0.4636 0.3452 1.0050 0.108 Uiso 0.170(3) 1 calc PR . 2
H3M2 H 0.4930 0.3611 0.9639 0.108 Uiso 0.170(3) 1 calc PR . 2
H3M3 H 0.4160 0.3547 0.9450 0.108 Uiso 0.170(3) 1 calc PR . 2
H3M4 H 0.4515 0.3621 0.9376 0.108 Uiso 0.170(3) 1 calc PR . 2
H3M5 H 0.4220 0.3462 0.9787 0.108 Uiso 0.170(3) 1 calc PR . 2
H3M6 H 0.4990 0.3526 0.9976 0.108 Uiso 0.170(3) 1 calc PR . 2
O1S O 0.81995(19) 0.30777(10) 0.81418(15) 0.0703(9) Uani 1 1 d DU . .
N1S N 0.82546(19) 0.36904(12) 0.79030(18) 0.0626(9) Uani 1 1 d DU . .
C1S C 0.8028(2) 0.34110(14) 0.81074(18) 0.0623(11) Uani 1 1 d DU . .
H1S H 0.7703 0.3474 0.8239 0.075 Uiso 1 1 calc R . .
C2S C 0.8736(3) 0.36007(19) 0.7672(3) 0.0801(16) Uani 1 1 d DU . .
H2S1 H 0.8843 0.3832 0.7523 0.120 Uiso 0.50 1 calc PR . .
H2S2 H 0.8553 0.3411 0.7390 0.120 Uiso 0.50 1 calc PR . .
H2S3 H 0.9133 0.3499 0.7950 0.120 Uiso 0.50 1 calc PR . .
H2S4 H 0.8843 0.3329 0.7719 0.120 Uiso 0.50 1 calc PR . .
H2S5 H 0.9133 0.3751 0.7852 0.120 Uiso 0.50 1 calc PR . .
H2S6 H 0.8553 0.3662 0.7292 0.120 Uiso 0.50 1 calc PR . .
C3S C 0.8068(3) 0.40810(16) 0.7904(3) 0.0884(19) Uani 1 1 d DU . .
H3S1 H 0.8284 0.4236 0.7722 0.133 Uiso 0.50 1 calc PR . .
H3S2 H 0.8198 0.4169 0.8271 0.133 Uiso 0.50 1 calc PR . .
H3S3 H 0.7593 0.4104 0.7718 0.133 Uiso 0.50 1 calc PR . .
H3S4 H 0.7766 0.4103 0.8086 0.133 Uiso 0.50 1 calc PR . .
H3S5 H 0.7853 0.4171 0.7536 0.133 Uiso 0.50 1 calc PR . .
H3S6 H 0.8457 0.4235 0.8090 0.133 Uiso 0.50 1 calc PR . .
O1Q O 0.3869(6) 0.5586(2) 0.9351(6) 0.0544(18) Uani 0.590(8) 1 d PDU . 1
N1Q N 0.3686(5) 0.6222(2) 0.9354(4) 0.056(2) Uani 0.590(8) 1 d PDU . 1
C1Q C 0.3600(3) 0.58826(19) 0.9134(3) 0.0523(14) Uani 0.590(8) 1 d PDU . 1
H1Q H 0.3302 0.5865 0.8774 0.063 Uiso 0.590(8) 1 calc PR . 1
C2Q C 0.3350(5) 0.6560(2) 0.9061(3) 0.070(2) Uani 0.590(8) 1 d PDU . 1
H2Q1 H 0.3498 0.6785 0.9288 0.105 Uiso 0.295(4) 1 calc PR . 1
H2Q2 H 0.2878 0.6529 0.8953 0.105 Uiso 0.295(4) 1 calc PR . 1
H2Q3 H 0.3451 0.6592 0.8743 0.105 Uiso 0.295(4) 1 calc PR . 1
H2Q4 H 0.3053 0.6486 0.8702 0.105 Uiso 0.295(4) 1 calc PR . 1
H2Q5 H 0.3673 0.6741 0.9037 0.105 Uiso 0.295(4) 1 calc PR . 1
H2Q6 H 0.3100 0.6679 0.9246 0.105 Uiso 0.295(4) 1 calc PR . 1
C3Q C 0.4149(4) 0.6278(2) 0.9898(3) 0.062(2) Uani 0.590(8) 1 d PDU . 1
H3Q1 H 0.4168 0.6549 0.9989 0.093 Uiso 0.295(4) 1 calc PR . 1
H3Q2 H 0.4583 0.6193 0.9931 0.093 Uiso 0.295(4) 1 calc PR . 1
H3Q3 H 0.4010 0.6132 1.0141 0.093 Uiso 0.295(4) 1 calc PR . 1
H3Q4 H 0.4339 0.6033 1.0052 0.093 Uiso 0.295(4) 1 calc PR . 1
H3Q5 H 0.3924 0.6389 1.0110 0.093 Uiso 0.295(4) 1 calc PR . 1
H3Q6 H 0.4497 0.6450 0.9900 0.093 Uiso 0.295(4) 1 calc PR . 1
O1P O 0.3748(9) 0.5586(4) 0.9405(9) 0.065(3) Uani 0.410(8) 1 d PDU . 2
N1P N 0.3787(8) 0.6227(3) 0.9412(5) 0.061(4) Uani 0.410(8) 1 d PDU . 2
C1P C 0.3867(5) 0.5894(3) 0.9647(4) 0.057(2) Uani 0.410(8) 1 d PDU . 2
H1P H 0.4026 0.5888 1.0024 0.068 Uiso 0.410(8) 1 calc PR . 2
C2P C 0.3572(9) 0.6266(4) 0.8849(4) 0.081(4) Uani 0.410(8) 1 d PDU . 2
H2P1 H 0.3559 0.6536 0.8757 0.122 Uiso 0.205(4) 1 calc PR . 2
H2P2 H 0.3134 0.6157 0.8677 0.122 Uiso 0.205(4) 1 calc PR . 2
H2P3 H 0.3874 0.6132 0.8726 0.122 Uiso 0.205(4) 1 calc PR . 2
H2P4 H 0.3486 0.6014 0.8683 0.122 Uiso 0.205(4) 1 calc PR . 2
H2P5 H 0.3911 0.6393 0.8763 0.122 Uiso 0.205(4) 1 calc PR . 2
H2P6 H 0.3171 0.6418 0.8714 0.122 Uiso 0.205(4) 1 calc PR . 2
C3P C 0.3949(7) 0.6575(3) 0.9727(5) 0.073(3) Uani 0.410(8) 1 d PDU . 2
H3P1 H 0.3874 0.6795 0.9490 0.109 Uiso 0.205(4) 1 calc PR . 2
H3P2 H 0.4409 0.6568 0.9971 0.109 Uiso 0.205(4) 1 calc PR . 2
H3P3 H 0.3673 0.6596 0.9932 0.109 Uiso 0.205(4) 1 calc PR . 2
H3P4 H 0.4097 0.6512 1.0105 0.109 Uiso 0.205(4) 1 calc PR . 2
H3P5 H 0.3562 0.6738 0.9624 0.109 Uiso 0.205(4) 1 calc PR . 2
H3P6 H 0.4298 0.6710 0.9663 0.109 Uiso 0.205(4) 1 calc PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
N301 Ni1 N201 133.83(17) . .
N301 Ni1 N101 107.82(17) . .
N201 Ni1 N101 117.07(15) . .
N301 Ni1 N1 86.17(15) . .
N201 Ni1 N1 86.12(15) . .
N101 Ni1 N1 86.76(14) . .
C301 N1 C101 111.8(4) . .
C301 N1 C201 113.5(4) . .
C101 N1 C201 112.4(3) . .
C301 N1 Ni1 107.0(3) . .
C101 N1 Ni1 105.6(3) . .
C201 N1 Ni1 106.0(3) . .
N1 C101 C102 110.3(3) . .
N1 C101 H10C 109.6 . .
C102 C101 H10C 109.6 . .
N1 C101 H10D 109.6 . .
C102 C101 H10D 109.6 . .
H10C C101 H10D 108.1 . .
N101 C102 C101 107.0(3) . .
N101 C102 H10A 110.3 . .
C101 C102 H10A 110.3 . .
N101 C102 H10B 110.3 . .
C101 C102 H10B 110.3 . .
H10A C102 H10B 108.6 . .
C103 N101 C102 116.1(3) . .
C103 N101 Ni1 134.6(3) . .
C102 N101 Ni1 108.1(3) . .
C103 O101 K1 130.8(3) . .
O101 C103 N101 125.9(4) . .
O101 C103 C104 116.5(3) . .
N101 C103 C104 117.6(3) . .
C202 C201 N1 109.4(4) . .
C202 C201 H20A 109.8 . .
N1 C201 H20A 109.8 . .
C202 C201 H20B 109.8 . .
N1 C201 H20B 109.8 . .
H20A C201 H20B 108.2 . .
N201 C202 C201 107.7(4) . .
N201 C202 H20C 110.2 . .
C201 C202 H20C 110.2 . .
N201 C202 H20D 110.2 . .
C201 C202 H20D 110.2 . .
H20C C202 H20D 108.5 . .
C203 N201 C202 118.4(3) . .
C203 N201 Ni1 133.1(3) . .
C202 N201 Ni1 108.4(3) . .
C203 O201 K2 136.2(3) . .
O201 C203 N201 127.3(4) . .
O201 C203 C204 119.7(3) . .
N201 C203 C204 112.9(3) . .
N1 C301 C302 110.7(4) . .
N1 C301 H30C 109.5 . .
C302 C301 H30C 109.5 . .
N1 C301 H30D 109.5 . .
C302 C301 H30D 109.5 . .
H30C C301 H30D 108.1 . .
N301 C302 C301 106.5(4) . .
N301 C302 H30A 110.4 . .
C301 C302 H30A 110.4 . .
N301 C302 H30B 110.4 . .
C301 C302 H30B 110.4 . .
H30A C302 H30B 108.6 . .
C303 N301 C302 116.7(4) . .
C303 N301 Ni1 136.0(3) . .
C302 N301 Ni1 105.8(3) . .
O301 C303 N301 126.8(5) . .
O301 C303 C304 116.0(4) . .
N301 C303 C304 117.1(4) . .
N102 Ni2 N202 128.94(17) . .
N102 Ni2 N302 116.61(17) . .
N202 Ni2 N302 113.08(16) . .
N102 Ni2 N2 85.80(15) . .
N202 Ni2 N2 86.13(15) . .
N302 Ni2 N2 86.49(16) . .
C211 N2 C311 111.0(4) . .
C211 N2 C111 112.7(4) . .
C311 N2 C111 113.9(4) . .
C211 N2 Ni2 106.8(3) . .
C311 N2 Ni2 105.8(3) . .
C111 N2 Ni2 106.0(3) . .
N2 C111 C112 110.3(4) . .
N2 C111 H11C 109.6 . .
C112 C111 H11C 109.6 . .
N2 C111 H11D 109.6 . .
C112 C111 H11D 109.6 . .
H11C C111 H11D 108.1 . .
N102 C112 C111 107.0(4) . .
N102 C112 H11E 110.3 . .
C111 C112 H11E 110.3 . .
N102 C112 H11F 110.3 . .
C111 C112 H11F 110.3 . .
H11E C112 H11F 108.6 . .
C110 N102 C112 117.6(4) . .
C110 N102 Ni2 130.1(3) . .
C112 N102 Ni2 110.7(3) . .
O102 C110 N102 127.2(4) . .
O102 C110 C106 119.6(4) . .
N102 C110 C106 113.2(4) . .
N2 C211 C212 110.1(4) . .
N2 C211 H21A 109.6 . .
C212 C211 H21A 109.6 . .
N2 C211 H21B 109.6 . .
C212 C211 H21B 109.6 . .
H21A C211 H21B 108.1 . .
N202 C212 C211 108.0(4) . .
N202 C212 H21C 110.1 . .
C211 C212 H21C 110.1 . .
N202 C212 H21D 110.1 . .
C211 C212 H21D 110.1 . .
H21C C212 H21D 108.4 . .
C210 N202 C212 114.9(4) . .
C210 N202 Ni2 134.9(3) . .
C212 N202 Ni2 106.7(3) . .
C210 O202 K4 131.9(2) . .
O202 C210 N202 125.0(4) . .
O202 C210 C206 119.2(4) . .
N202 C210 C206 115.8(4) . .
N2 C311 C312 110.2(4) . .
N2 C311 H31C 109.6 . .
C312 C311 H31C 109.6 . .
N2 C311 H31D 109.6 . .
C312 C311 H31D 109.6 . .
H31C C311 H31D 108.1 . .
N302 C312 C311 108.6(4) . .
N302 C312 H31E 110.0 . .
C311 C312 H31E 110.0 . .
N302 C312 H31F 110.0 . .
C311 C312 H31F 110.0 . .
H31E C312 H31F 108.4 . .
C310 N302 C312 116.1(4) . .
C310 N302 Ni2 135.1(3) . .
C312 N302 Ni2 107.8(3) . .
C310 O302 K3 146.2(3) . .
O302 C310 N302 124.5(4) . .
O302 C310 C306 117.0(4) . .
N302 C310 C306 118.4(4) . .
C109 C104 C105 120.0(4) . .
C109 C104 C103 120.8(3) . .
C105 C104 C103 119.2(4) . .
C104 C105 C106 119.3(4) . .
C104 C105 H105 120.3 . .
C106 C105 H105 120.3 . .
C107 C106 C105 119.8(4) . .
C107 C106 C110 119.9(4) . .
C105 C106 C110 120.2(4) . .
C108 C107 C106 119.9(4) . .
C108 C107 H107 120.1 . .
C106 C107 H107 120.1 . .
C104 C109 C108 119.5(4) . .
C104 C109 H109 120.2 . .
C108 C109 H109 120.2 . .
C107 C108 O103 120.8(3) . .
C107 C108 C109 120.9(4) . .
O103 C108 C109 118.2(3) . .
C108 O103 C113 117.2(3) . .
C114 C113 C18A 118.8(7) . .
C114 C113 C14A 23.6(3) . .
C18A C113 C14A 120.6(8) . .
C114 C113 O103 120.6(4) . .
C18A C113 O103 115.3(6) . .
C14A C113 O103 124.1(6) . .
C114 C113 C118 122.9(5) . .
C18A C113 C118 25.4(4) . .
C14A C113 C118 113.2(6) . .
O103 C113 C118 116.5(4) . .
C113 C114 C115 117.7(5) . .
C113 C114 H114 121.1 . .
C115 C114 H114 121.1 . .
O104 C115 C114 115.3(5) . .
O104 C115 C116 123.1(5) . .
C114 C115 C116 121.5(5) . .
C115 O104 C119 117.7(5) . .
O104 C119 C120 108.4(7) . .
O104 C119 H11A 110.0 . .
C120 C119 H11A 110.0 . .
O104 C119 H11B 110.0 . .
C120 C119 H11B 110.0 . .
H11A C119 H11B 108.4 . .
C119 C120 C121 111.3(8) . .
C119 C120 H12A 109.4 . .
C121 C120 H12A 109.4 . .
C119 C120 H12B 109.4 . .
C121 C120 H12B 109.4 . .
H12A C120 H12B 108.0 . .
C120 C121 H12C 109.5 . .
C120 C121 H12D 109.5 . .
H12C C121 H12D 109.5 . .
C120 C121 H12E 109.5 . .
H12C C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
C115 C116 C117 120.3(5) . .
C115 C116 H116 119.9 . .
C117 C116 H116 119.9 . .
C113 C118 C117 117.7(5) . .
C113 C118 H118 121.2 . .
C117 C118 H118 121.2 . .
O105 C117 C116 117.6(5) . .
O105 C117 C118 122.9(5) . .
C116 C117 C118 119.3(5) . .
C117 O105 C122 119.6(5) . .
O105 C122 C123 106.0(5) . .
O105 C122 H12F 110.5 . .
C123 C122 H12F 110.5 . .
O105 C122 H12G 110.5 . .
C123 C122 H12G 110.5 . .
H12F C122 H12G 108.7 . .
C122 C123 C124 111.7(6) . .
C122 C123 H12H 109.3 . .
C124 C123 H12H 109.3 . .
C122 C123 H12I 109.3 . .
C124 C123 H12I 109.3 . .
H12H C123 H12I 107.9 . .
C123 C124 H12J 109.5 . .
C123 C124 H12K 109.5 . .
H12J C124 H12K 109.5 . .
C123 C124 H12L 109.5 . .
H12J C124 H12L 109.5 . .
H12K C124 H12L 109.5 . .
C15A C14A C113 121.8(9) . .
C15A C14A H14A 119.1 . .
C113 C14A H14A 119.1 . .
O04A C15A C16A 123.9(9) . .
O04A C15A C14A 118.6(9) . .
C16A C15A C14A 117.4(9) . .
C15A O04A C19A 122.8(12) . .
O04A C19A C20A 100.7(13) . .
O04A C19A H19A 111.6 . .
C20A C19A H19A 111.6 . .
O04A C19A H19B 111.6 . .
C20A C19A H19B 111.6 . .
H19A C19A H19B 109.4 . .
C19A C20A C21A 110.9(15) . .
C19A C20A H20E 109.5 . .
C21A C20A H20E 109.5 . .
C19A C20A H20F 109.5 . .
C21A C20A H20F 109.5 . .
H20E C20A H20F 108.1 . .
C20A C21A H21E 109.5 . .
C20A C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
C20A C21A H21G 109.5 . .
H21E C21A H21G 109.5 . .
H21F C21A H21G 109.5 . .
C17A C16A C15A 121.4(9) . .
C17A C16A H16A 119.3 . .
C15A C16A H16A 119.3 . .
C113 C18A C17A 117.5(9) . .
C113 C18A H18A 121.3 . .
C17A C18A H18A 121.3 . .
O05A C17A C16A 118.6(9) . .
O05A C17A C18A 119.8(8) . .
C16A C17A C18A 121.2(9) . .
C17A O05A C22A 119.4(9) . .
O05A C22A C23A 106.2(9) . .
O05A C22A H22A 110.5 . .
C23A C22A H22A 110.5 . .
O05A C22A H22B 110.5 . .
C23A C22A H22B 110.5 . .
H22A C22A H22B 108.7 . .
C22A C23A C24A 109.9(13) . .
C22A C23A H23A 109.7 . .
C24A C23A H23A 109.7 . .
C22A C23A H23B 109.7 . .
C24A C23A H23B 109.7 . .
H23A C23A H23B 108.2 . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C209 C204 C205 120.6(3) . .
C209 C204 C203 119.6(4) . .
C205 C204 C203 119.8(4) . .
C204 C205 C206 119.1(4) . .
C204 C205 H205 120.4 . .
C206 C205 H205 120.4 . .
C207 C206 C205 119.5(4) . .
C207 C206 C210 122.3(3) . .
C205 C206 C210 118.0(4) . .
C208 C207 C206 120.8(4) . .
C208 C207 H207 119.6 . .
C206 C207 H207 119.6 . .
C204 C209 C208 118.7(4) . .
C204 C209 H209 120.7 . .
C208 C209 H209 120.7 . .
C207 C208 O203 119.0(3) . .
C207 C208 C209 120.6(4) . .
O203 C208 C209 120.2(4) . .
C208 O203 C213 121.3(4) . .
C208 O203 C13B 113.0(5) . .
C213 O203 C13B 8.4(6) . .
C218 C213 C214 124.0(8) . .
C218 C213 O203 120.6(8) . .
C214 C213 O203 115.4(7) . .
C213 C214 C215 117.1(7) . .
C213 C214 H214 121.5 . .
C215 C214 H214 121.5 . .
C216 C215 O204 123.9(7) . .
C216 C215 C214 121.0(7) . .
O204 C215 C214 115.1(7) . .
C215 O204 C219 120.7(7) . .
O204 C219 C220 107.9(8) . .
O204 C219 H21H 110.1 . .
C220 C219 H21H 110.1 . .
O204 C219 H21I 110.1 . .
C220 C219 H21I 110.1 . .
H21H C219 H21I 108.4 . .
C219 C220 C221 112.4(11) . .
C219 C220 H22C 109.1 . .
C221 C220 H22C 109.1 . .
C219 C220 H22D 109.1 . .
C221 C220 H22D 109.1 . .
H22C C220 H22D 107.8 . .
C220 C221 H22E 109.5 . .
C220 C221 H22F 109.5 . .
H22E C221 H22F 109.5 . .
C220 C221 H22G 109.5 . .
H22E C221 H22G 109.5 . .
H22F C221 H22G 109.5 . .
C215 C216 C217 120.2(7) . .
C215 C216 H216 119.9 . .
C217 C216 H216 119.9 . .
C213 C218 C217 116.3(9) . .
C213 C218 H218 121.8 . .
C217 C218 H218 121.8 . .
O205 C217 C216 116.0(8) . .
O205 C217 C218 122.7(9) . .
C216 C217 C218 121.3(8) . .
C217 O205 C222 117.8(8) . .
O205 C222 C223 106.5(9) . .
O205 C222 H22H 110.4 . .
C223 C222 H22H 110.4 . .
O205 C222 H22I 110.4 . .
C223 C222 H22I 110.4 . .
H22H C222 H22I 108.6 . .
C222 C223 C224 111.6(9) . .
C222 C223 H22J 109.3 . .
C224 C223 H22J 109.3 . .
C222 C223 H22K 109.3 . .
C224 C223 H22K 109.3 . .
H22J C223 H22K 108.0 . .
C223 C224 H22L 109.5 . .
C223 C224 H22M 109.5 . .
H22L C224 H22M 109.5 . .
C223 C224 H22N 109.5 . .
H22L C224 H22N 109.5 . .
H22M C224 H22N 109.5 . .
C14B C13B C18B 123.2(12) . .
C14B C13B O203 123.3(12) . .
C18B C13B O203 113.5(12) . .
C13B C14B C15B 119.2(12) . .
C13B C14B H14B 120.4 . .
C15B C14B H14B 120.4 . .
C16B C15B O04B 125.8(12) . .
C16B C15B C14B 117.3(12) . .
O04B C15B C14B 116.8(12) . .
C15B O04B C19B 120.4(14) . .
O04B C19B C20B 117.6(17) . .
O04B C19B H19C 107.9 . .
C20B C19B H19C 107.9 . .
O04B C19B H19D 107.9 . .
C20B C19B H19D 107.9 . .
H19C C19B H19D 107.2 . .
C19B C20B C21B 113.7(17) . .
C19B C20B H20G 108.8 . .
C21B C20B H20G 108.8 . .
C19B C20B H20H 108.8 . .
C21B C20B H20H 108.8 . .
H20G C20B H20H 107.7 . .
C20B C21B H21J 109.5 . .
C20B C21B H21K 109.5 . .
H21J C21B H21K 109.5 . .
C20B C21B H21L 109.5 . .
H21J C21B H21L 109.5 . .
H21K C21B H21L 109.5 . .
C15B C16B C17B 123.2(13) . .
C15B C16B H16B 118.4 . .
C17B C16B H16B 118.4 . .
C13B C18B C17B 117.4(14) . .
C13B C18B H18B 121.3 . .
C17B C18B H18B 121.3 . .
O05B C17B C18B 119.5(13) . .
O05B C17B C16B 121.0(14) . .
C18B C17B C16B 119.6(13) . .
C17B O05B C22B 117.5(15) . .
O05B C22B C23B 113.9(16) . .
O05B C22B H22O 108.8 . .
C23B C22B H22O 108.8 . .
O05B C22B H22P 108.8 . .
C23B C22B H22P 108.8 . .
H22O C22B H22P 107.7 . .
C22B C23B C24B 108.1(17) . .
C22B C23B H23C 110.1 . .
C24B C23B H23C 110.1 . .
C22B C23B H23D 110.1 . .
C24B C23B H23D 110.1 . .
H23C C23B H23D 108.4 . .
C23B C24B H24D 109.5 . .
C23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C309 C304 C305 119.4(4) . .
C309 C304 C303 122.5(4) . .
C305 C304 C303 118.1(4) . .
C306 C305 C304 121.0(4) . .
C306 C305 H305 119.5 . .
C304 C305 H305 119.5 . .
C305 C306 C307 120.0(4) . .
C305 C306 C310 119.2(4) . .
C307 C306 C310 120.6(4) . .
C306 C307 C308 118.4(4) . .
C306 C307 H307 120.8 . .
C308 C307 H307 120.8 . .
C308 C309 C304 119.2(4) . .
C308 C309 H309 120.4 . .
C304 C309 H309 120.4 . .
C309 C308 O303 117.7(4) . .
C309 C308 C307 121.7(4) . .
O303 C308 C307 120.5(4) . .
C308 O303 C13C 117.5(4) . .
C308 O303 C313 117.8(3) . .
C13C O303 C313 9.4(10) . .
C314 C313 C318 122.3(8) . .
C314 C313 O303 115.2(9) . .
C318 C313 O303 122.4(9) . .
C313 C314 C315 118.9(9) . .
C313 C314 H314 120.6 . .
C315 C314 H314 120.6 . .
C316 C315 O304 123.5(8) . .
C316 C315 C314 119.5(8) . .
O304 C315 C314 117.0(9) . .
C315 O304 C319 116.5(10) . .
O304 C319 C320 111.8(10) . .
O304 C319 H31A 109.2 . .
C320 C319 H31A 109.2 . .
O304 C319 H31B 109.2 . .
C320 C319 H31B 109.2 . .
H31A C319 H31B 107.9 . .
C319 C320 C321 111.8(10) . .
C319 C320 H32A 109.3 . .
C321 C320 H32A 109.3 . .
C319 C320 H32B 109.3 . .
C321 C320 H32B 109.3 . .
H32A C320 H32B 107.9 . .
C320 C321 H32C 109.5 . .
C320 C321 H32D 109.5 . .
H32C C321 H32D 109.5 . .
C320 C321 H32E 109.5 . .
H32C C321 H32E 109.5 . .
H32D C321 H32E 109.5 . .
C315 C316 C317 120.6(9) . .
C315 C316 H316 119.7 . .
C317 C316 H316 119.7 . .
C313 C318 C317 117.8(9) . .
C313 C318 H318 121.1 . .
C317 C318 H318 121.1 . .
C316 C317 O305 115.4(8) . .
C316 C317 C318 120.8(8) . .
O305 C317 C318 123.7(8) . .
C317 O305 C322 119.4(8) . .
O305 C322 C323 108.2(9) . .
O305 C322 H32F 110.1 . .
C323 C322 H32F 110.1 . .
O305 C322 H32G 110.1 . .
C323 C322 H32G 110.1 . .
H32F C322 H32G 108.4 . .
C324 C323 C322 112.7(10) . .
C324 C323 H32H 109.0 . .
C322 C323 H32H 109.0 . .
C324 C323 H32I 109.0 . .
C322 C323 H32I 109.0 . .
H32H C323 H32I 107.8 . .
C323 C324 H32J 109.5 . .
C323 C324 H32K 109.5 . .
H32J C324 H32K 109.5 . .
C323 C324 H32L 109.5 . .
H32J C324 H32L 109.5 . .
H32K C324 H32L 109.5 . .
C14C C13C C18C 125.8(10) . .
C14C C13C O303 118.6(11) . .
C18C C13C O303 115.5(11) . .
C13C C14C C15C 114.7(11) . .
C13C C14C H14C 122.6 . .
C15C C14C H14C 122.6 . .
C16C C15C O04C 121.2(10) . .
C16C C15C C14C 122.2(10) . .
O04C C15C C14C 116.6(11) . .
C15C O04C C19C 118.9(13) . .
O04C C19C C20C 106.5(11) . .
O04C C19C H19E 110.4 . .
C20C C19C H19E 110.4 . .
O04C C19C H19F 110.4 . .
C20C C19C H19F 110.4 . .
H19E C19C H19F 108.6 . .
C19C C20C C21C 107.2(13) . .
C19C C20C H20I 110.3 . .
C21C C20C H20I 110.3 . .
C19C C20C H20J 110.3 . .
C21C C20C H20J 110.3 . .
H20I C20C H20J 108.5 . .
C20C C21C H21M 109.5 . .
C20C C21C H21N 109.5 . .
H21M C21C H21N 109.5 . .
C20C C21C H21O 109.5 . .
H21M C21C H21O 109.5 . .
H21N C21C H21O 109.5 . .
C15C C16C C17C 119.8(11) . .
C15C C16C H16C 120.1 . .
C17C C16C H16C 120.1 . .
C13C C18C C17C 116.6(11) . .
C13C C18C H18C 121.7 . .
C17C C18C H18C 121.7 . .
O05C C17C C16C 117.0(10) . .
O05C C17C C18C 122.3(10) . .
C16C C17C C18C 120.7(11) . .
C17C O05C C22C 119.1(9) . .
O05C C22C C23C 106.4(10) . .
O05C C22C H22Q 110.5 . .
C23C C22C H22Q 110.5 . .
O05C C22C H22R 110.5 . .
C23C C22C H22R 110.5 . .
H22Q C22C H22R 108.6 . .
C24C C23C C22C 109.8(12) . .
C24C C23C H23E 109.7 . .
C22C C23C H23E 109.7 . .
C24C C23C H23F 109.7 . .
C22C C23C H23F 109.7 . .
H23E C23C H23F 108.2 . .
C23C C24C H24G 109.5 . .
C23C C24C H24H 109.5 . .
H24G C24C H24H 109.5 . .
C23C C24C H24I 109.5 . .
H24G C24C H24I 109.5 . .
H24H C24C H24I 109.5 . .
N401 Ni3 N601 113.18(16) . .
N401 Ni3 N501 126.48(17) . .
N601 Ni3 N501 119.00(17) . .
N401 Ni3 N3 86.05(15) . .
N601 Ni3 N3 86.16(15) . .
N501 Ni3 N3 86.31(16) . .
C401 N3 C501 113.3(4) . .
C401 N3 C601 112.4(4) . .
C501 N3 C601 112.0(4) . .
C401 N3 Ni3 105.3(3) . .
C501 N3 Ni3 106.4(3) . .
C601 N3 Ni3 106.8(3) . .
N3 C401 C402 110.5(4) . .
N3 C401 H40C 109.5 . .
C402 C401 H40C 109.5 . .
N3 C401 H40D 109.5 . .
C402 C401 H40D 109.5 . .
H40C C401 H40D 108.1 . .
N401 C402 C401 104.2(4) . .
N401 C402 H40A 110.9 . .
C401 C402 H40A 110.9 . .
N401 C402 H40B 110.9 . .
C401 C402 H40B 110.9 . .
H40A C402 H40B 108.9 . .
C403 N401 C402 116.4(4) . .
C403 N401 Ni3 134.4(3) . .
C402 N401 Ni3 109.1(3) . .
C403 O401 K1 141.6(3) . 3_455
O401 C403 N401 126.6(4) . .
O401 C403 C404 119.3(3) . .
N401 C403 C404 114.1(3) . .
N3 C501 C502 110.2(4) . .
N3 C501 H50C 109.6 . .
C502 C501 H50C 109.6 . .
N3 C501 H50D 109.6 . .
C502 C501 H50D 109.6 . .
H50C C501 H50D 108.1 . .
N501 C502 C501 108.5(4) . .
N501 C502 H50A 110.0 . .
C501 C502 H50A 110.0 . .
N501 C502 H50B 110.0 . .
C501 C502 H50B 110.0 . .
H50A C502 H50B 108.4 . .
C503 N501 C502 117.3(4) . .
C503 N501 Ni3 132.9(4) . .
C502 N501 Ni3 107.1(3) . .
O501 C503 N501 126.7(5) . .
O501 C503 C504 117.1(4) . .
N501 C503 C504 116.0(4) . .
N3 C601 C602 109.4(4) . .
N3 C601 H60C 109.8 . .
C602 C601 H60C 109.8 . .
N3 C601 H60D 109.8 . .
C602 C601 H60D 109.8 . .
H60C C601 H60D 108.2 . .
N601 C602 C601 108.1(4) . .
N601 C602 H60A 110.1 . .
C601 C602 H60A 110.1 . .
N601 C602 H60B 110.1 . .
C601 C602 H60B 110.1 . .
H60A C602 H60B 108.4 . .
C603 N601 C602 115.9(4) . .
C603 N601 Ni3 135.6(3) . .
C602 N601 Ni3 106.9(3) . .
C603 O601 K2 138.7(3) . 3_455
O601 C603 N601 127.1(4) . .
O601 C603 C604 116.9(4) . .
N601 C603 C604 115.9(3) . .
N602 Ni4 N402 121.22(18) . .
N602 Ni4 N502 123.10(18) . .
N402 Ni4 N502 114.45(16) . .
N602 Ni4 N4 85.80(16) . .
N402 Ni4 N4 86.87(16) . .
N502 Ni4 N4 86.35(18) . .
C611 N4 C511 113.7(4) . .
C611 N4 C411 112.3(4) . .
C511 N4 C411 113.0(4) . .
C611 N4 Ni4 106.5(3) . .
C511 N4 Ni4 105.5(3) . .
C411 N4 Ni4 104.9(3) . .
N402 C412 C411 108.7(4) . .
N402 C412 H41C 110.0 . .
C411 C412 H41C 110.0 . .
N402 C412 H41D 110.0 . .
C411 C412 H41D 110.0 . .
H41C C412 H41D 108.3 . .
N4 C411 C412 110.3(4) . .
N4 C411 H41E 109.6 . .
C412 C411 H41E 109.6 . .
N4 C411 H41F 109.6 . .
C412 C411 H41F 109.6 . .
H41E C411 H41F 108.1 . .
C410 N402 C412 116.8(4) . .
C410 N402 Ni4 135.8(3) . .
C412 N402 Ni4 106.0(3) . .
C410 O402 K3 133.7(3) . .
O402 C410 N402 126.6(4) . .
O402 C410 C406 116.7(4) . .
N402 C410 C406 116.7(4) . .
N4 C511 C512 110.3(4) . .
N4 C511 H51A 109.6 . .
C512 C511 H51A 109.6 . .
N4 C511 H51B 109.6 . .
C512 C511 H51B 109.6 . .
H51A C511 H51B 108.1 . .
N502 C512 C511 108.0(4) . .
N502 C512 H51C 110.1 . .
C511 C512 H51C 110.1 . .
N502 C512 H51D 110.1 . .
C511 C512 H51D 110.1 . .
H51C C512 H51D 108.4 . .
C510 N502 C512 116.8(4) . .
C510 N502 Ni4 136.1(3) . .
C512 N502 Ni4 107.1(3) . .
C510 O502 K4 137.0(4) . .
O502 C510 N502 126.2(4) . .
O502 C510 C506 117.4(5) . .
N502 C510 C506 116.4(4) . .
N4 C611 C612 110.4(5) . .
N4 C611 H61A 109.6 . .
C612 C611 H61A 109.6 . .
N4 C611 H61B 109.6 . .
C612 C611 H61B 109.6 . .
H61A C611 H61B 108.1 . .
N602 C612 C611 106.8(4) . .
N602 C612 H61C 110.4 . .
C611 C612 H61C 110.4 . .
N602 C612 H61D 110.4 . .
C611 C612 H61D 110.4 . .
H61C C612 H61D 108.6 . .
C610 N602 C612 116.3(4) . .
C610 N602 Ni4 132.8(3) . .
C612 N602 Ni4 108.8(3) . .
O602 C610 N602 127.1(4) . .
O602 C610 C606 118.7(4) . .
N602 C610 C606 114.2(4) . .
C409 C404 C405 119.5(4) . .
C409 C404 C403 120.4(4) . .
C405 C404 C403 120.0(4) . .
C406 C405 C404 120.3(4) . .
C406 C405 H405 119.8 . .
C404 C405 H405 119.8 . .
C407 C406 C405 120.1(4) . .
C407 C406 C410 121.4(3) . .
C405 C406 C410 118.4(4) . .
C406 C407 C408 118.9(4) . .
C406 C407 H407 120.6 . .
C408 C407 H407 120.6 . .
C408 C409 C404 120.0(4) . .
C408 C409 H409 120.0 . .
C404 C409 H409 120.0 . .
C409 C408 O403 121.0(4) . .
C409 C408 C407 120.5(4) . .
O403 C408 C407 118.4(4) . .
C408 O403 C413 116.2(3) . .
C418 C413 O403 123.1(4) . .
C418 C413 C414 121.1(4) . .
O403 C413 C414 115.9(4) . .
C415 C414 C413 119.0(4) . .
C415 C414 H414 120.5 . .
C413 C414 H414 120.5 . .
O404 C415 C416 115.6(4) . .
O404 C415 C414 124.3(5) . .
C416 C415 C414 120.1(4) . .
C415 O404 C419 118.0(4) . .
O404 C419 C420 106.7(5) . .
O404 C419 H41A 110.4 . .
C420 C419 H41A 110.4 . .
O404 C419 H41B 110.4 . .
C420 C419 H41B 110.4 . .
H41A C419 H41B 108.6 . .
C419 C420 C421 112.9(5) . .
C419 C420 H42A 109.0 . .
C421 C420 H42A 109.0 . .
C419 C420 H42B 109.0 . .
C421 C420 H42B 109.0 . .
H42A C420 H42B 107.8 . .
C420 C421 H42C 109.5 . .
C420 C421 H42D 109.5 . .
H42C C421 H42D 109.5 . .
C420 C421 H42E 109.5 . .
H42C C421 H42E 109.5 . .
H42D C421 H42E 109.5 . .
C417 C416 C415 120.3(4) . .
C417 C416 H416 119.9 . .
C415 C416 H416 119.9 . .
C413 C418 C417 118.9(4) . .
C413 C418 H418 120.6 . .
C417 C418 H418 120.6 . .
O405 C417 C416 119.1(4) . .
O405 C417 C418 120.3(4) . .
C416 C417 C418 120.6(4) . .
C417 O405 C22D 121.2(8) . .
C417 O405 C422 120.5(5) . .
C22D O405 C422 117.9(8) . .
O405 C422 C423 111.2(8) . .
O405 C422 H42F 109.4 . .
C423 C422 H42F 109.4 . .
O405 C422 H42G 109.4 . .
C423 C422 H42G 109.4 . .
H42F C422 H42G 108.0 . .
C424 C423 C422 116.7(11) . .
C424 C423 H42H 108.1 . .
C422 C423 H42H 108.1 . .
C424 C423 H42I 108.1 . .
C422 C423 H42I 108.1 . .
H42H C423 H42I 107.3 . .
C423 C424 H42J 109.5 . .
C423 C424 H42K 109.5 . .
H42J C424 H42K 109.5 . .
C423 C424 H42L 109.5 . .
H42J C424 H42L 109.5 . .
H42K C424 H42L 109.5 . .
O405 C22D C23D 107.2(11) . .
O405 C22D H22S 110.3 . .
C23D C22D H22S 110.3 . .
O405 C22D H22T 110.3 . .
C23D C22D H22T 110.3 . .
H22S C22D H22T 108.5 . .
C24D C23D C22D 110.3(15) . .
C24D C23D H23G 109.6 . .
C22D C23D H23G 109.6 . .
C24D C23D H23H 109.6 . .
C22D C23D H23H 109.6 . .
H23G C23D H23H 108.1 . .
C23D C24D H24J 109.5 . .
C23D C24D H24K 109.5 . .
H24J C24D H24K 109.5 . .
C23D C24D H24L 109.5 . .
H24J C24D H24L 109.5 . .
H24K C24D H24L 109.5 . .
C509 C504 C505 119.8(5) . .
C509 C504 C503 121.2(4) . .
C505 C504 C503 118.9(4) . .
C506 C505 C504 119.3(5) . .
C506 C505 H505 120.4 . .
C504 C505 H505 120.4 . .
C505 C506 C507 120.3(4) . .
C505 C506 C510 119.3(4) . .
C507 C506 C510 120.3(5) . .
C508 C507 C506 120.0(5) . .
C508 C507 H507 120.0 . .
C506 C507 H507 120.0 . .
C508 C509 C504 120.6(4) . .
C508 C509 H509 119.7 . .
C504 C509 H509 119.7 . .
O503 C508 C509 118.8(4) . .
O503 C508 C507 121.4(5) . .
C509 C508 C507 119.7(4) . .
C508 O503 C13E 115.3(5) . .
C508 O503 C513 120.6(3) . .
C13E O503 C513 6.9(10) . .
C514 C513 C518 122.6(7) . .
C514 C513 O503 120.0(8) . .
C518 C513 O503 117.4(8) . .
C513 C514 C515 119.0(7) . .
C513 C514 H514 120.5 . .
C515 C514 H514 120.5 . .
O504 C515 C516 116.1(7) . .
O504 C515 C514 123.2(8) . .
C516 C515 C514 120.6(7) . .
C515 O504 C519 117.7(7) . .
O504 C519 C520 108.0(8) . .
O504 C519 H51E 110.1 . .
C520 C519 H51E 110.1 . .
O504 C519 H51F 110.1 . .
C520 C519 H51F 110.1 . .
H51E C519 H51F 108.4 . .
C521 C520 C519 111.4(12) . .
C521 C520 H52A 109.3 . .
C519 C520 H52A 109.3 . .
C521 C520 H52B 109.3 . .
C519 C520 H52B 109.3 . .
H52A C520 H52B 108.0 . .
C520 C521 H52C 109.5 . .
C520 C521 H52D 109.5 . .
H52C C521 H52D 109.5 . .
C520 C521 H52E 109.5 . .
H52C C521 H52E 109.5 . .
H52D C521 H52E 109.5 . .
C515 C516 C517 119.1(7) . .
C515 C516 H516 120.5 . .
C517 C516 H516 120.5 . .
C513 C518 C517 116.4(8) . .
C513 C518 H518 121.8 . .
C517 C518 H518 121.8 . .
O505 C517 C516 114.8(6) . .
O505 C517 C518 123.0(7) . .
C516 C517 C518 122.2(7) . .
C517 O505 C522 119.1(7) . .
O505 C522 C523 105.9(7) . .
O505 C522 H52F 110.6 . .
C523 C522 H52F 110.6 . .
O505 C522 H52G 110.6 . .
C523 C522 H52G 110.6 . .
H52F C522 H52G 108.7 . .
C522 C523 C524 113.5(9) . .
C522 C523 H52H 108.9 . .
C524 C523 H52H 108.9 . .
C522 C523 H52I 108.9 . .
C524 C523 H52I 108.9 . .
H52H C523 H52I 107.7 . .
C523 C524 H52J 109.5 . .
C523 C524 H52K 109.5 . .
H52J C524 H52K 109.5 . .
C523 C524 H52L 109.5 . .
H52J C524 H52L 109.5 . .
H52K C524 H52L 109.5 . .
C14E C13E C18E 128.3(13) . .
C14E C13E O503 115.5(13) . .
C18E C13E O503 116.2(13) . .
C13E C14E C15E 115.8(13) . .
C13E C14E H14E 122.1 . .
C15E C14E H14E 122.1 . .
C16E C15E O04E 124.7(13) . .
C16E C15E C14E 119.0(13) . .
O04E C15E C14E 116.3(13) . .
C15E O04E C19E 120.8(15) . .
O04E C19E C20E 100.8(14) . .
O04E C19E H19G 111.6 . .
C20E C19E H19G 111.6 . .
O04E C19E H19H 111.6 . .
C20E C19E H19H 111.6 . .
H19G C19E H19H 109.4 . .
C21E C20E C19E 106.8(18) . .
C21E C20E H20K 110.4 . .
C19E C20E H20K 110.4 . .
C21E C20E H20L 110.4 . .
C19E C20E H20L 110.4 . .
H20K C20E H20L 108.6 . .
C20E C21E H21P 109.5 . .
C20E C21E H21Q 109.5 . .
H21P C21E H21Q 109.5 . .
C20E C21E H21R 109.5 . .
H21P C21E H21R 109.5 . .
H21Q C21E H21R 109.5 . .
C17E C16E C15E 122.6(14) . .
C17E C16E H16E 118.7 . .
C15E C16E H16E 118.7 . .
C13E C18E C17E 113.5(13) . .
C13E C18E H18E 123.3 . .
C17E C18E H18E 123.3 . .
O05E C17E C16E 120.9(13) . .
O05E C17E C18E 118.4(13) . .
C16E C17E C18E 120.7(13) . .
C17E O05E C22E 118.8(13) . .
O05E C22E C23E 105.9(15) . .
O05E C22E H22U 110.6 . .
C23E C22E H22U 110.6 . .
O05E C22E H22V 110.6 . .
C23E C22E H22V 110.6 . .
H22U C22E H22V 108.7 . .
C22E C23E C24E 111.5(18) . .
C22E C23E H23I 109.3 . .
C24E C23E H23I 109.3 . .
C22E C23E H23J 109.3 . .
C24E C23E H23J 109.3 . .
H23I C23E H23J 108.0 . .
C23E C24E H24M 109.5 . .
C23E C24E H24N 109.5 . .
H24M C24E H24N 109.5 . .
C23E C24E H24O 109.5 . .
H24M C24E H24O 109.5 . .
H24N C24E H24O 109.5 . .
C609 C604 C605 120.0(4) . .
C609 C604 C603 122.9(4) . .
C605 C604 C603 117.1(4) . .
C606 C605 C604 119.3(4) . .
C606 C605 H605 120.4 . .
C604 C605 H605 120.4 . .
C607 C606 C605 121.1(4) . .
C607 C606 C610 120.0(4) . .
C605 C606 C610 118.8(4) . .
C606 C607 C608 118.9(4) . .
C606 C607 H607 120.5 . .
C608 C607 H607 120.5 . .
C604 C609 C608 119.6(4) . .
C604 C609 H609 120.2 . .
C608 C609 H609 120.2 . .
C607 C608 O603 119.7(4) . .
C607 C608 C609 120.8(4) . .
O603 C608 C609 119.0(4) . .
C613 O603 C608 121.8(3) . .
C614 C613 O603 124.0(4) . .
C614 C613 C618 123.0(4) . .
O603 C613 C618 113.0(4) . .
C613 C614 C615 116.7(4) . .
C613 C614 H614 121.6 . .
C615 C614 H614 121.6 . .
O604 C615 C616 123.7(5) . .
O604 C615 C614 114.4(5) . .
C616 C615 C614 121.9(4) . .
C615 O604 C19F 121.8(12) . .
C615 O604 C619 117.2(5) . .
C19F O604 C619 28(2) . .
O604 C619 C620 109.6(6) . .
O604 C619 H19I 109.7 . .
C620 C619 H19I 109.7 . .
O604 C619 H19J 109.7 . .
C620 C619 H19J 109.7 . .
H19I C619 H19J 108.2 . .
C619 C620 C621 112.0(7) . .
C619 C620 H20M 109.2 . .
C621 C620 H20M 109.2 . .
C619 C620 H20N 109.2 . .
C621 C620 H20N 109.2 . .
H20M C620 H20N 107.9 . .
C620 C621 H21S 109.5 . .
C620 C621 H21T 109.5 . .
H21S C621 H21T 109.5 . .
C620 C621 H21U 109.5 . .
H21S C621 H21U 109.5 . .
H21T C621 H21U 109.5 . .
O604 C19F C20F 108.7(17) . .
O604 C19F H61E 110.0 . .
C20F C19F H61E 110.0 . .
O604 C19F H61F 110.0 . .
C20F C19F H61F 110.0 . .
H61E C19F H61F 108.3 . .
C19F C20F C21F 115(2) . .
C19F C20F H62A 108.5 . .
C21F C20F H62A 108.5 . .
C19F C20F H62B 108.5 . .
C21F C20F H62B 108.5 . .
H62A C20F H62B 107.5 . .
C20F C21F H62C 109.5 . .
C20F C21F H62D 109.5 . .
H62C C21F H62D 109.5 . .
C20F C21F H62E 109.5 . .
H62C C21F H62E 109.5 . .
H62D C21F H62E 109.5 . .
C617 C616 C615 119.1(5) . .
C617 C616 H616 120.5 . .
C615 C616 H616 120.5 . .
C617 C618 C613 118.1(4) . .
C617 C618 H618 121.0 . .
C613 C618 H618 121.0 . .
O605 C617 C616 114.6(4) . .
O605 C617 C618 124.2(4) . .
C616 C617 C618 121.1(5) . .
C617 O605 C22F 123(2) . .
C617 O605 C622 117.3(5) . .
C22F O605 C622 7(4) . .
O605 C622 C623 106.8(6) . .
O605 C622 H22W 110.4 . .
C623 C622 H22W 110.4 . .
O605 C622 H22$ 110.4 . .
C623 C622 H22$ 110.4 . .
H22W C622 H22$ 108.6 . .
C622 C623 C624 109.4(6) . .
C622 C623 H23K 109.8 . .
C624 C623 H23K 109.8 . .
C622 C623 H23L 109.8 . .
C624 C623 H23L 109.8 . .
H23K C623 H23L 108.2 . .
C623 C624 H24P 109.5 . .
C623 C624 H24Q 109.5 . .
H24P C624 H24Q 109.5 . .
C623 C624 H24R 109.5 . .
H24P C624 H24R 109.5 . .
H24Q C624 H24R 109.5 . .
O605 C22F C23F 107.2(19) . .
O605 C22F H62F 110.3 . .
C23F C22F H62F 110.3 . .
O605 C22F H62G 110.3 . .
C23F C22F H62G 110.3 . .
H62F C22F H62G 108.5 . .
C24F C23F C22F 107.8(19) . .
C24F C23F H62H 110.1 . .
C22F C23F H62H 110.1 . .
C24F C23F H62I 110.1 . .
C22F C23F H62I 110.1 . .
H62H C23F H62I 108.5 . .
C23F C24F H62J 109.5 . .
C23F C24F H62K 109.5 . .
H62J C24F H62K 109.5 . .
C23F C24F H62L 109.5 . .
H62J C24F H62L 109.5 . .
H62K C24F H62L 109.5 . .
O401 K1 O101 111.38(10) 3_545 .
O401 K1 O1Z 177.99(11) 3_545 4
O101 K1 O1Z 70.49(10) . 4
O401 K1 O1S 95.18(11) 3_545 .
O101 K1 O1S 83.24(11) . .
O1Z K1 O1S 84.27(11) 4 .
O401 K1 O1Y 101.73(11) 3_545 4
O101 K1 O1Y 146.66(11) . 4
O1Z K1 O1Y 76.35(10) 4 4
O1S K1 O1Y 90.21(11) . 4
O401 K1 O1W 108.58(10) 3_545 4
O101 K1 O1W 86.58(11) . 4
O1Z K1 O1W 72.03(10) 4 4
O1S K1 O1W 156.18(11) . 4
O1Y K1 O1W 86.54(11) 4 4
O401 K1 C1W 120.69(11) 3_545 4
O101 K1 C1W 66.16(11) . 4
O1Z K1 C1W 60.53(11) 4 4
O1S K1 C1W 138.86(12) . 4
O1Y K1 C1W 100.42(12) 4 4
O1W K1 C1W 21.39(10) 4 4
O401 K1 C1Y 106.34(12) 3_545 4
O101 K1 C1Y 136.53(11) . 4
O1Z K1 C1Y 71.66(12) 4 4
O1S K1 C1Y 72.45(11) . 4
O1Y K1 C1Y 18.13(10) 4 4
O1W K1 C1Y 101.36(11) 4 4
C1W K1 C1Y 111.26(13) 4 4
O401 K1 K2 134.48(8) 3_545 4
O101 K1 K2 106.53(8) . 4
O1Z K1 K2 44.44(7) 4 4
O1S K1 K2 113.69(9) . 4
O1Y K1 K2 47.10(8) 4 4
O1W K1 K2 49.33(7) 4 4
C1W K1 K2 55.54(8) 4 4
C1Y K1 K2 55.73(9) 4 4
O201 K2 O1Z 172.68(12) . .
O201 K2 O601 98.94(10) . 3_545
O1Z K2 O601 87.00(10) . 3_545
O201 K2 O1Y 107.25(11) . .
O1Z K2 O1Y 77.41(11) . .
O601 K2 O1Y 84.82(11) 3_545 .
O201 K2 O1X 99.44(12) . .
O1Z K2 O1X 77.04(12) . .
O601 K2 O1X 81.98(13) 3_545 .
O1Y K2 O1X 151.73(12) . .
O201 K2 O1W 102.47(10) . .
O1Z K2 O1W 71.98(10) . .
O601 K2 O1W 158.24(10) 3_545 .
O1Y K2 O1W 85.16(10) . .
O1X K2 O1W 98.21(12) . .
O201 K2 C1W 112.23(11) . .
O1Z K2 C1W 60.91(11) . .
O601 K2 C1W 145.02(11) 3_545 .
O1Y K2 C1W 100.02(11) . .
O1X K2 C1W 77.73(12) . .
O1W K2 C1W 21.53(10) . .
O201 K2 C1Y 112.36(11) . .
O1Z K2 C1Y 73.95(12) . .
O601 K2 C1Y 65.63(12) 3_545 .
O1Y K2 C1Y 19.55(11) . .
O1X K2 C1Y 137.03(12) . .
O1W K2 C1Y 102.08(11) . .
C1W K2 C1Y 113.23(12) . .
O201 K2 C1X 110.68(12) . .
O1Z K2 C1X 67.86(11) . .
O601 K2 C1X 65.28(12) 3_545 .
O1Y K2 C1X 134.38(12) . .
O1X K2 C1X 19.41(13) . .
O1W K2 C1X 109.86(11) . .
C1W K2 C1X 88.35(12) . .
C1Y K2 C1X 117.88(13) . .
O201 K2 K1 133.51(8) . 4_454
O1Z K2 K1 45.97(7) . 4_454
O601 K2 K1 112.80(8) 3_545 4_454
O1Y K2 K1 46.97(7) . 4_454
O1X K2 K1 117.32(9) . 4_454
O1W K2 K1 47.82(7) . 4_454
C1W K2 K1 55.25(8) . 4_454
C1Y K2 K1 57.98(8) . 4_454
C1X K2 K1 113.11(9) . 4_454
O1N K3 O302 104.1(3) . .
O1N K3 O402 121.6(3) . .
O302 K3 O402 103.46(12) . .
O1N K3 O1Q 111.4(4) . .
O302 K3 O1Q 127.7(3) . .
O402 K3 O1Q 89.4(3) . .
O1N K3 O1P 105.1(5) . .
O302 K3 O1P 134.8(4) . .
O402 K3 O1P 89.5(5) . .
O1Q K3 O1P 7.5(6) . .
O1N K3 O1U 49.1(3) . .
O302 K3 O1U 88.14(15) . .
O402 K3 O1U 167.35(16) . .
O1Q K3 O1U 87.3(3) . .
O1P K3 O1U 85.7(5) . .
O1N K3 O1T 32.7(3) . .
O302 K3 O1T 93.54(16) . .
O402 K3 O1T 95.60(15) . .
O1Q K3 O1T 136.0(3) . .
O1P K3 O1T 128.5(4) . .
O1U K3 O1T 78.42(18) . .
O1N K3 O1M 70.1(4) . .
O302 K3 O1M 81.7(3) . .
O402 K3 O1M 164.5(3) . .
O1Q K3 O1M 76.1(4) . .
O1P K3 O1M 76.9(5) . .
O1U K3 O1M 20.9(3) . .
O1T K3 O1M 98.7(3) . .
O1N K3 O1V 59.7(3) . 2_565
O302 K3 O1V 162.80(17) . 2_565
O402 K3 O1V 82.84(17) . 2_565
O1Q K3 O1V 67.6(3) . 2_565
O1P K3 O1V 60.2(4) . 2_565
O1U K3 O1V 84.6(2) . 2_565
O1T K3 O1V 69.74(19) . 2_565
O1M K3 O1V 96.5(3) . 2_565
O1N K3 C1V 63.1(3) . 2_565
O302 K3 C1V 147.86(18) . 2_565
O402 K3 C1V 66.20(17) . 2_565
O1Q K3 C1V 83.7(3) . 2_565
O1P K3 C1V 76.9(4) . 2_565
O1U K3 C1V 101.3(2) . 2_565
O1T K3 C1V 59.23(18) . 2_565
O1M K3 C1V 116.7(3) . 2_565
O1V K3 C1V 22.60(18) 2_565 2_565
O1N K3 C1Q 119.7(3) . .
O302 K3 C1Q 133.01(16) . .
O402 K3 C1Q 68.63(14) . .
O1Q K3 C1Q 20.9(3) . .
O1P K3 C1Q 21.5(5) . .
O1U K3 C1Q 107.15(17) . .
O1T K3 C1Q 132.55(18) . .
O1M K3 C1Q 97.0(3) . .
O1V K3 C1Q 64.17(18) 2_565 .
C1V K3 C1Q 73.68(18) 2_565 .
O1N K3 C1U 54.1(3) . .
O302 K3 C1U 69.51(18) . .
O402 K3 C1U 168.41(17) . .
O1Q K3 C1U 102.2(3) . .
O1P K3 C1U 102.0(5) . .
O1U K3 C1U 19.15(18) . .
O1T K3 C1U 76.11(18) . .
O1M K3 C1U 26.7(3) . .
O1V K3 C1U 101.4(2) 2_565 .
C1V K3 C1U 114.6(2) 2_565 .
C1Q K3 C1U 123.0(2) . .
O1U K4 O1P 92.4(3) 2_564 2_564
O1U K4 O1O 117.4(2) 2_564 .
O1P K4 O1O 81.7(5) 2_564 .
O1U K4 O202 132.65(16) 2_564 .
O1P K4 O202 86.5(4) 2_564 .
O1O K4 O202 109.2(2) . .
O1U K4 O502 83.45(16) 2_564 .
O1P K4 O502 168.6(4) 2_564 .
O1O K4 O502 90.8(3) . .
O202 K4 O502 104.17(12) . .
O1U K4 O1V 96.0(2) 2_564 .
O1P K4 O1V 66.0(5) 2_564 .
O1O K4 O1V 26.2(3) . .
O202 K4 O1V 125.74(19) . .
O502 K4 O1V 103.75(19) . .
O1U K4 O1M 22.1(3) 2_564 2_564
O1P K4 O1M 81.4(4) 2_564 2_564
O1O K4 O1M 133.6(4) . 2_564
O202 K4 O1M 112.4(3) . 2_564
O502 K4 O1M 98.0(3) . 2_564
O1V K4 O1M 108.5(3) . 2_564
O1U K4 O1Q 88.1(2) 2_564 2_564
O1P K4 O1Q 5.7(5) 2_564 2_564
O1O K4 O1Q 86.9(3) . 2_564
O202 K4 O1Q 86.6(3) . 2_564
O502 K4 O1Q 169.1(3) . 2_564
O1V K4 O1Q 70.2(3) . 2_564
O1M K4 O1Q 76.2(3) 2_564 2_564
O1U K4 O1N 43.4(3) 2_564 2_564
O1P K4 O1N 89.7(4) 2_564 2_564
O1O K4 O1N 74.2(3) . 2_564
O202 K4 O1N 174.4(2) . 2_564
O502 K4 O1N 80.0(2) . 2_564
O1V K4 O1N 55.8(3) . 2_564
O1M K4 O1N 62.9(4) 2_564 2_564
O1Q K4 O1N 89.1(3) 2_564 2_564
O1U K4 C1P 112.9(2) 2_564 2_564
O1P K4 C1P 22.1(3) 2_564 2_564
O1O K4 C1P 80.0(3) . 2_564
O202 K4 C1P 66.8(2) . 2_564
O502 K4 C1P 163.5(2) . 2_564
O1V K4 C1P 73.5(3) . 2_564
O1M K4 C1P 98.3(3) 2_564 2_564
O1Q K4 C1P 25.2(3) 2_564 2_564
O1N K4 C1P 110.1(3) 2_564 2_564
O1U K4 C1O 99.5(3) 2_564 .
O1P K4 C1O 70.5(5) 2_564 .
O1O K4 C1O 20.9(3) . .
O202 K4 C1O 124.2(2) . .
O502 K4 C1O 99.7(3) . .
O1V K4 C1O 5.6(3) . .
O1M K4 C1O 113.2(4) 2_564 .
O1Q K4 C1O 74.8(4) 2_564 .
O1N K4 C1O 57.9(3) 2_564 .
C1P K4 C1O 76.4(3) 2_564 .
O1U K4 K3 50.87(12) 2_564 2_564
O1P K4 K3 49.8(4) 2_564 2_564
O1O K4 K3 82.4(2) . 2_564
O202 K4 K3 133.52(8) . 2_564
O502 K4 K3 120.94(10) . 2_564
O1V K4 K3 56.22(17) . 2_564
O1M K4 K3 54.2(3) 2_564 2_564
O1Q K4 K3 48.2(2) 2_564 2_564
O1N K4 K3 41.6(2) 2_564 2_564
C1P K4 K3 71.6(2) 2_564 2_564
C1O K4 K3 61.6(3) . 2_564
C1Z O1Z K2 141.8(3) . .
C1Z O1Z K1 128.6(3) . 4_454
K2 O1Z K1 89.59(9) . 4_454
C1Z N1Z C2Z 123.4(5) . .
C1Z N1Z C3Z 119.4(4) . .
C2Z N1Z C3Z 117.2(5) . .
O1Z C1Z N1Z 125.2(5) . .
O1Z C1Z H1Z 117.4 . .
N1Z C1Z H1Z 117.4 . .
N1Z C2Z H2Z1 109.5 . .
N1Z C2Z H2Z2 109.5 . .
H2Z1 C2Z H2Z2 109.5 . .
N1Z C2Z H2Z3 109.5 . .
H2Z1 C2Z H2Z3 109.5 . .
H2Z2 C2Z H2Z3 109.5 . .
N1Z C2Z H2Z4 109.5 . .
H2Z1 C2Z H2Z4 141.1 . .
H2Z2 C2Z H2Z4 56.3 . .
H2Z3 C2Z H2Z4 56.3 . .
N1Z C2Z H2Z5 109.5 . .
H2Z1 C2Z H2Z5 56.3 . .
H2Z2 C2Z H2Z5 141.1 . .
H2Z3 C2Z H2Z5 56.3 . .
H2Z4 C2Z H2Z5 109.5 . .
N1Z C2Z H2Z6 109.5 . .
H2Z1 C2Z H2Z6 56.3 . .
H2Z2 C2Z H2Z6 56.3 . .
H2Z3 C2Z H2Z6 141.1 . .
H2Z4 C2Z H2Z6 109.5 . .
H2Z5 C2Z H2Z6 109.5 . .
N1Z C3Z H3Z1 109.5 . .
N1Z C3Z H3Z2 109.5 . .
H3Z1 C3Z H3Z2 109.5 . .
N1Z C3Z H3Z3 109.5 . .
H3Z1 C3Z H3Z3 109.5 . .
H3Z2 C3Z H3Z3 109.5 . .
N1Z C3Z H3Z4 109.5 . .
H3Z1 C3Z H3Z4 141.1 . .
H3Z2 C3Z H3Z4 56.3 . .
H3Z3 C3Z H3Z4 56.3 . .
N1Z C3Z H3Z5 109.5 . .
H3Z1 C3Z H3Z5 56.3 . .
H3Z2 C3Z H3Z5 141.1 . .
H3Z3 C3Z H3Z5 56.3 . .
H3Z4 C3Z H3Z5 109.5 . .
N1Z C3Z H3Z6 109.5 . .
H3Z1 C3Z H3Z6 56.3 . .
H3Z2 C3Z H3Z6 56.3 . .
H3Z3 C3Z H3Z6 141.1 . .
H3Z4 C3Z H3Z6 109.5 . .
H3Z5 C3Z H3Z6 109.5 . .
C1Y O1Y K1 117.1(3) . 4_454
C1Y O1Y K2 111.0(3) . .
K1 O1Y K2 85.93(10) 4_454 .
C1Y N1Y C3Y 120.5(5) . .
C1Y N1Y C2Y 119.7(6) . .
C3Y N1Y C2Y 119.7(6) . .
O1Y C1Y N1Y 124.7(5) . .
O1Y C1Y K2 49.4(3) . .
N1Y C1Y K2 168.1(3) . .
O1Y C1Y K1 44.8(2) . 4_454
N1Y C1Y K1 102.1(3) . 4_454
K2 C1Y K1 66.29(9) . 4_454
O1Y C1Y H1Y 117.7 . .
N1Y C1Y H1Y 117.7 . .
K2 C1Y H1Y 69.3 . .
K1 C1Y H1Y 122.5 4_454 .
N1Y C2Y H2Y1 109.5 . .
N1Y C2Y H2Y2 109.5 . .
H2Y1 C2Y H2Y2 109.5 . .
N1Y C2Y H2Y3 109.5 . .
H2Y1 C2Y H2Y3 109.5 . .
H2Y2 C2Y H2Y3 109.5 . .
N1Y C2Y H2Y4 109.5 . .
H2Y1 C2Y H2Y4 141.1 . .
H2Y2 C2Y H2Y4 56.3 . .
H2Y3 C2Y H2Y4 56.3 . .
N1Y C2Y H2Y5 109.5 . .
H2Y1 C2Y H2Y5 56.3 . .
H2Y2 C2Y H2Y5 141.1 . .
H2Y3 C2Y H2Y5 56.3 . .
H2Y4 C2Y H2Y5 109.5 . .
N1Y C2Y H2Y6 109.5 . .
H2Y1 C2Y H2Y6 56.3 . .
H2Y2 C2Y H2Y6 56.3 . .
H2Y3 C2Y H2Y6 141.1 . .
H2Y4 C2Y H2Y6 109.5 . .
H2Y5 C2Y H2Y6 109.5 . .
N1Y C3Y H3Y1 109.5 . .
N1Y C3Y H3Y2 109.5 . .
H3Y1 C3Y H3Y2 109.5 . .
N1Y C3Y H3Y3 109.5 . .
H3Y1 C3Y H3Y3 109.5 . .
H3Y2 C3Y H3Y3 109.5 . .
N1Y C3Y H3Y4 109.5 . .
H3Y1 C3Y H3Y4 141.1 . .
H3Y2 C3Y H3Y4 56.3 . .
H3Y3 C3Y H3Y4 56.3 . .
N1Y C3Y H3Y5 109.5 . .
H3Y1 C3Y H3Y5 56.3 . .
H3Y2 C3Y H3Y5 141.1 . .
H3Y3 C3Y H3Y5 56.3 . .
H3Y4 C3Y H3Y5 109.5 . .
N1Y C3Y H3Y6 109.5 . .
H3Y1 C3Y H3Y6 56.3 . .
H3Y2 C3Y H3Y6 56.3 . .
H3Y3 C3Y H3Y6 141.1 . .
H3Y4 C3Y H3Y6 109.5 . .
H3Y5 C3Y H3Y6 109.5 . .
C1X O1X K2 112.4(4) . .
C1X N1X C2X 121.5(5) . .
C1X N1X C3X 121.3(5) . .
C2X N1X C3X 117.0(5) . .
O1X C1X N1X 123.9(5) . .
O1X C1X K2 48.2(3) . .
N1X C1X K2 166.6(3) . .
O1X C1X H1X 118.0 . .
N1X C1X H1X 118.0 . .
K2 C1X H1X 71.0 . .
N1X C2X H2X1 109.5 . .
N1X C2X H2X2 109.5 . .
H2X1 C2X H2X2 109.5 . .
N1X C2X H2X3 109.5 . .
H2X1 C2X H2X3 109.5 . .
H2X2 C2X H2X3 109.5 . .
N1X C2X H2X4 109.5 . .
H2X1 C2X H2X4 141.1 . .
H2X2 C2X H2X4 56.3 . .
H2X3 C2X H2X4 56.3 . .
N1X C2X H2X5 109.5 . .
H2X1 C2X H2X5 56.3 . .
H2X2 C2X H2X5 141.1 . .
H2X3 C2X H2X5 56.3 . .
H2X4 C2X H2X5 109.5 . .
N1X C2X H2X6 109.5 . .
H2X1 C2X H2X6 56.3 . .
H2X2 C2X H2X6 56.3 . .
H2X3 C2X H2X6 141.1 . .
H2X4 C2X H2X6 109.5 . .
H2X5 C2X H2X6 109.5 . .
N1X C3X H3X1 109.5 . .
N1X C3X H3X2 109.5 . .
H3X1 C3X H3X2 109.5 . .
N1X C3X H3X3 109.5 . .
H3X1 C3X H3X3 109.5 . .
H3X2 C3X H3X3 109.5 . .
N1X C3X H3X4 109.5 . .
H3X1 C3X H3X4 141.1 . .
H3X2 C3X H3X4 56.3 . .
H3X3 C3X H3X4 56.3 . .
N1X C3X H3X5 109.5 . .
H3X1 C3X H3X5 56.3 . .
H3X2 C3X H3X5 141.1 . .
H3X3 C3X H3X5 56.3 . .
H3X4 C3X H3X5 109.5 . .
N1X C3X H3X6 109.5 . .
H3X1 C3X H3X6 56.3 . .
H3X2 C3X H3X6 56.3 . .
H3X3 C3X H3X6 141.1 . .
H3X4 C3X H3X6 109.5 . .
H3X5 C3X H3X6 109.5 . .
C1W O1W K1 102.6(3) . 4_454
C1W O1W K2 99.8(3) . .
K1 O1W K2 82.86(9) 4_454 .
C1W N1W C3W 121.6(5) . .
C1W N1W C2W 120.5(5) . .
C3W N1W C2W 117.6(5) . .
O1W C1W N1W 125.7(5) . .
O1W C1W K1 56.0(2) . 4_454
N1W C1W K1 162.0(3) . 4_454
O1W C1W K2 58.7(2) . .
N1W C1W K2 96.1(3) . .
K1 C1W K2 69.21(9) 4_454 .
O1W C1W H1W 117.1 . .
N1W C1W H1W 117.1 . .
K1 C1W H1W 64.5 4_454 .
K2 C1W H1W 117.0 . .
N1W C2W H2W1 109.5 . .
N1W C2W H2W2 109.5 . .
H2W1 C2W H2W2 109.5 . .
N1W C2W H2W3 109.5 . .
H2W1 C2W H2W3 109.5 . .
H2W2 C2W H2W3 109.5 . .
N1W C2W H2W4 109.5 . .
H2W1 C2W H2W4 141.1 . .
H2W2 C2W H2W4 56.3 . .
H2W3 C2W H2W4 56.3 . .
N1W C2W H2W5 109.5 . .
H2W1 C2W H2W5 56.3 . .
H2W2 C2W H2W5 141.1 . .
H2W3 C2W H2W5 56.3 . .
H2W4 C2W H2W5 109.5 . .
N1W C2W H2W6 109.5 . .
H2W1 C2W H2W6 56.3 . .
H2W2 C2W H2W6 56.3 . .
H2W3 C2W H2W6 141.1 . .
H2W4 C2W H2W6 109.5 . .
H2W5 C2W H2W6 109.5 . .
N1W C3W H3W1 109.5 . .
N1W C3W H3W2 109.5 . .
H3W1 C3W H3W2 109.5 . .
N1W C3W H3W3 109.5 . .
H3W1 C3W H3W3 109.5 . .
H3W2 C3W H3W3 109.5 . .
N1W C3W H3W4 109.5 . .
H3W1 C3W H3W4 141.1 . .
H3W2 C3W H3W4 56.3 . .
H3W3 C3W H3W4 56.3 . .
N1W C3W H3W5 109.5 . .
H3W1 C3W H3W5 56.3 . .
H3W2 C3W H3W5 141.1 . .
H3W3 C3W H3W5 56.3 . .
H3W4 C3W H3W5 109.5 . .
N1W C3W H3W6 109.5 . .
H3W1 C3W H3W6 56.3 . .
H3W2 C3W H3W6 56.3 . .
H3W3 C3W H3W6 141.1 . .
H3W4 C3W H3W6 109.5 . .
H3W5 C3W H3W6 109.5 . .
C1V O1V K4 161.2(6) . .
C1V O1V K3 89.4(5) . 2_564
K4 O1V K3 75.97(17) . 2_564
C1V N1V C3V 121.2(9) . .
C1V N1V C2V 121.1(9) . .
C3V N1V C2V 117.5(9) . .
O1V C1V N1V 122.3(8) . .
O1V C1V K3 68.0(5) . 2_564
N1V C1V K3 147.2(7) . 2_564
O1V C1V H1V 118.8 . .
N1V C1V H1V 118.8 . .
K3 C1V H1V 61.1 2_564 .
N1V C2V H2V1 109.5 . .
N1V C2V H2V2 109.5 . .
H2V1 C2V H2V2 109.5 . .
N1V C2V H2V3 109.5 . .
H2V1 C2V H2V3 109.5 . .
H2V2 C2V H2V3 109.5 . .
N1V C2V H2V4 109.5 . .
H2V1 C2V H2V4 141.1 . .
H2V2 C2V H2V4 56.3 . .
H2V3 C2V H2V4 56.3 . .
N1V C2V H2V5 109.5 . .
H2V1 C2V H2V5 56.3 . .
H2V2 C2V H2V5 141.1 . .
H2V3 C2V H2V5 56.3 . .
H2V4 C2V H2V5 109.5 . .
N1V C2V H2V6 109.5 . .
H2V1 C2V H2V6 56.3 . .
H2V2 C2V H2V6 56.3 . .
H2V3 C2V H2V6 141.1 . .
H2V4 C2V H2V6 109.5 . .
H2V5 C2V H2V6 109.5 . .
N1V C3V H3V1 109.5 . .
N1V C3V H3V2 109.5 . .
H3V1 C3V H3V2 109.5 . .
N1V C3V H3V3 109.5 . .
H3V1 C3V H3V3 109.5 . .
H3V2 C3V H3V3 109.5 . .
N1V C3V H3V4 109.5 . .
H3V1 C3V H3V4 141.1 . .
H3V2 C3V H3V4 56.3 . .
H3V3 C3V H3V4 56.3 . .
N1V C3V H3V5 109.5 . .
H3V1 C3V H3V5 56.3 . .
H3V2 C3V H3V5 141.1 . .
H3V3 C3V H3V5 56.3 . .
H3V4 C3V H3V5 109.5 . .
N1V C3V H3V6 109.5 . .
H3V1 C3V H3V6 56.3 . .
H3V2 C3V H3V6 56.3 . .
H3V3 C3V H3V6 141.1 . .
H3V4 C3V H3V6 109.5 . .
H3V5 C3V H3V6 109.5 . .
C1O O1O K4 110.5(8) . .
C1O N1O C3O 124.0(13) . .
C1O N1O C2O 119.2(12) . .
C3O N1O C2O 116.6(11) . .
O1O C1O N1O 123.5(13) . .
O1O C1O K4 48.6(6) . .
N1O C1O K4 150.3(9) . .
O1O C1O K3 111.3(8) . 2_564
N1O C1O K3 117.9(9) . 2_564
K4 C1O K3 63.0(2) . 2_564
O1O C1O H1O 118.3 . .
N1O C1O H1O 118.3 . .
K4 C1O H1O 77.4 . .
K3 C1O H1O 28.6 2_564 .
N1O C2O H2O1 109.5 . .
N1O C2O H2O2 109.5 . .
H2O1 C2O H2O2 109.5 . .
N1O C2O H2O3 109.5 . .
H2O1 C2O H2O3 109.5 . .
H2O2 C2O H2O3 109.5 . .
N1O C2O H2O4 109.5 . .
H2O1 C2O H2O4 141.1 . .
H2O2 C2O H2O4 56.3 . .
H2O3 C2O H2O4 56.3 . .
N1O C2O H2O5 109.5 . .
H2O1 C2O H2O5 56.3 . .
H2O2 C2O H2O5 141.1 . .
H2O3 C2O H2O5 56.3 . .
H2O4 C2O H2O5 109.5 . .
N1O C2O H2O6 109.5 . .
H2O1 C2O H2O6 56.3 . .
H2O2 C2O H2O6 56.3 . .
H2O3 C2O H2O6 141.1 . .
H2O4 C2O H2O6 109.5 . .
H2O5 C2O H2O6 109.5 . .
N1O C3O H3O1 109.5 . .
N1O C3O H3O2 109.5 . .
H3O1 C3O H3O2 109.5 . .
N1O C3O H3O3 109.5 . .
H3O1 C3O H3O3 109.5 . .
H3O2 C3O H3O3 109.5 . .
N1O C3O H3O4 109.5 . .
H3O1 C3O H3O4 141.1 . .
H3O2 C3O H3O4 56.3 . .
H3O3 C3O H3O4 56.3 . .
N1O C3O H3O5 109.5 . .
H3O1 C3O H3O5 56.3 . .
H3O2 C3O H3O5 141.1 . .
H3O3 C3O H3O5 56.3 . .
H3O4 C3O H3O5 109.5 . .
N1O C3O H3O6 109.5 . .
H3O1 C3O H3O6 56.3 . .
H3O2 C3O H3O6 56.3 . .
H3O3 C3O H3O6 141.1 . .
H3O4 C3O H3O6 109.5 . .
H3O5 C3O H3O6 109.5 . .
C1U O1U K4 161.4(5) . 2_565
C1U O1U K3 115.0(5) . .
K4 O1U K3 83.35(15) 2_565 .
C1U N1U C2U 123.3(7) . .
C1U N1U C3U 120.4(9) . .
C2U N1U C3U 116.3(8) . .
O1U C1U N1U 122.9(8) . .
O1U C1U K3 45.8(4) . .
N1U C1U K3 166.7(6) . .
O1U C1U H1U 118.6 . .
N1U C1U H1U 118.6 . .
K3 C1U H1U 73.2 . .
N1U C2U H2U1 109.5 . .
N1U C2U H2U2 109.5 . .
H2U1 C2U H2U2 109.5 . .
N1U C2U H2U3 109.5 . .
H2U1 C2U H2U3 109.5 . .
H2U2 C2U H2U3 109.5 . .
N1U C2U H2U4 109.5 . .
H2U1 C2U H2U4 141.1 . .
H2U2 C2U H2U4 56.3 . .
H2U3 C2U H2U4 56.3 . .
N1U C2U H2U5 109.5 . .
H2U1 C2U H2U5 56.3 . .
H2U2 C2U H2U5 141.1 . .
H2U3 C2U H2U5 56.3 . .
H2U4 C2U H2U5 109.5 . .
N1U C2U H2U6 109.5 . .
H2U1 C2U H2U6 56.3 . .
H2U2 C2U H2U6 56.3 . .
H2U3 C2U H2U6 141.1 . .
H2U4 C2U H2U6 109.5 . .
H2U5 C2U H2U6 109.5 . .
N1U C3U H3U1 109.5 . .
N1U C3U H3U2 109.5 . .
H3U1 C3U H3U2 109.5 . .
N1U C3U H3U3 109.5 . .
H3U1 C3U H3U3 109.5 . .
H3U2 C3U H3U3 109.5 . .
N1U C3U H3U4 109.5 . .
H3U1 C3U H3U4 141.1 . .
H3U2 C3U H3U4 56.3 . .
H3U3 C3U H3U4 56.3 . .
N1U C3U H3U5 109.5 . .
H3U1 C3U H3U5 56.3 . .
H3U2 C3U H3U5 141.1 . .
H3U3 C3U H3U5 56.3 . .
H3U4 C3U H3U5 109.5 . .
N1U C3U H3U6 109.5 . .
H3U1 C3U H3U6 56.3 . .
H3U2 C3U H3U6 56.3 . .
H3U3 C3U H3U6 141.1 . .
H3U4 C3U H3U6 109.5 . .
H3U5 C3U H3U6 109.5 . .
C1N O1N K3 153.9(10) . .
C1N O1N K4 110.1(9) . 2_565
K3 O1N K4 78.2(3) . 2_565
C1N N1N C2N 121.5(13) . .
C1N N1N C3N 120.3(14) . .
C2N N1N C3N 118.2(12) . .
O1N C1N N1N 124.8(14) . .
O1N C1N K3 17.4(7) . .
N1N C1N K3 110.0(10) . .
O1N C1N H1N 117.6 . .
N1N C1N H1N 117.6 . .
K3 C1N H1N 131.4 . .
N1N C2N H2N1 109.5 . .
N1N C2N H2N2 109.5 . .
H2N1 C2N H2N2 109.5 . .
N1N C2N H2N3 109.5 . .
H2N1 C2N H2N3 109.5 . .
H2N2 C2N H2N3 109.5 . .
N1N C2N H2N4 109.5 . .
H2N1 C2N H2N4 141.1 . .
H2N2 C2N H2N4 56.3 . .
H2N3 C2N H2N4 56.3 . .
N1N C2N H2N5 109.5 . .
H2N1 C2N H2N5 56.3 . .
H2N2 C2N H2N5 141.1 . .
H2N3 C2N H2N5 56.3 . .
H2N4 C2N H2N5 109.5 . .
N1N C2N H2N6 109.5 . .
H2N1 C2N H2N6 56.3 . .
H2N2 C2N H2N6 56.3 . .
H2N3 C2N H2N6 141.1 . .
H2N4 C2N H2N6 109.5 . .
H2N5 C2N H2N6 109.5 . .
N1N C3N H3N1 109.5 . .
N1N C3N H3N2 109.5 . .
H3N1 C3N H3N2 109.5 . .
N1N C3N H3N3 109.5 . .
H3N1 C3N H3N3 109.5 . .
H3N2 C3N H3N3 109.5 . .
N1N C3N H3N4 109.5 . .
H3N1 C3N H3N4 141.1 . .
H3N2 C3N H3N4 56.3 . .
H3N3 C3N H3N4 56.3 . .
N1N C3N H3N5 109.5 . .
H3N1 C3N H3N5 56.3 . .
H3N2 C3N H3N5 141.1 . .
H3N3 C3N H3N5 56.3 . .
H3N4 C3N H3N5 109.5 . .
N1N C3N H3N6 109.5 . .
H3N1 C3N H3N6 56.3 . .
H3N2 C3N H3N6 56.3 . .
H3N3 C3N H3N6 141.1 . .
H3N4 C3N H3N6 109.5 . .
H3N5 C3N H3N6 109.5 . .
C1T O1T K3 119.3(5) . .
C1T N1T C3T 121.0(8) . .
C1T N1T C2T 121.4(8) . .
C3T N1T C2T 117.2(8) . .
O1T C1T N1T 124.2(8) . .
O1T C1T H1T 117.9 . .
N1T C1T H1T 117.9 . .
N1T C2T H2T1 109.5 . .
N1T C2T H2T2 109.5 . .
H2T1 C2T H2T2 109.5 . .
N1T C2T H2T3 109.5 . .
H2T1 C2T H2T3 109.5 . .
H2T2 C2T H2T3 109.5 . .
N1T C2T H2T4 109.5 . .
H2T1 C2T H2T4 141.1 . .
H2T2 C2T H2T4 56.3 . .
H2T3 C2T H2T4 56.3 . .
N1T C2T H2T5 109.5 . .
H2T1 C2T H2T5 56.3 . .
H2T2 C2T H2T5 141.1 . .
H2T3 C2T H2T5 56.3 . .
H2T4 C2T H2T5 109.5 . .
N1T C2T H2T6 109.5 . .
H2T1 C2T H2T6 56.3 . .
H2T2 C2T H2T6 56.3 . .
H2T3 C2T H2T6 141.1 . .
H2T4 C2T H2T6 109.5 . .
H2T5 C2T H2T6 109.5 . .
N1T C3T H3T1 109.5 . .
N1T C3T H3T2 109.5 . .
H3T1 C3T H3T2 109.5 . .
N1T C3T H3T3 109.5 . .
H3T1 C3T H3T3 109.5 . .
H3T2 C3T H3T3 109.5 . .
N1T C3T H3T4 109.5 . .
H3T1 C3T H3T4 141.1 . .
H3T2 C3T H3T4 56.3 . .
H3T3 C3T H3T4 56.3 . .
N1T C3T H3T5 109.5 . .
H3T1 C3T H3T5 56.3 . .
H3T2 C3T H3T5 141.1 . .
H3T3 C3T H3T5 56.3 . .
H3T4 C3T H3T5 109.5 . .
N1T C3T H3T6 109.5 . .
H3T1 C3T H3T6 56.3 . .
H3T2 C3T H3T6 56.3 . .
H3T3 C3T H3T6 141.1 . .
H3T4 C3T H3T6 109.5 . .
H3T5 C3T H3T6 109.5 . .
C1M O1M K4 139.1(11) . 2_565
C1M O1M K3 112.1(10) . .
K4 O1M K3 75.7(3) 2_565 .
C1M N1M C3M 120.8(14) . .
C1M N1M C2M 121.2(14) . .
C3M N1M C2M 117.8(12) . .
O1M C1M N1M 127.6(16) . .
O1M C1M H1M 116.2 . .
N1M C1M H1M 116.2 . .
N1M C2M H2M1 109.5 . .
N1M C2M H2M2 109.5 . .
H2M1 C2M H2M2 109.5 . .
N1M C2M H2M3 109.5 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
N1M C2M H2M4 109.5 . .
H2M1 C2M H2M4 141.1 . .
H2M2 C2M H2M4 56.3 . .
H2M3 C2M H2M4 56.3 . .
N1M C2M H2M5 109.5 . .
H2M1 C2M H2M5 56.3 . .
H2M2 C2M H2M5 141.1 . .
H2M3 C2M H2M5 56.3 . .
H2M4 C2M H2M5 109.5 . .
N1M C2M H2M6 109.5 . .
H2M1 C2M H2M6 56.3 . .
H2M2 C2M H2M6 56.3 . .
H2M3 C2M H2M6 141.1 . .
H2M4 C2M H2M6 109.5 . .
H2M5 C2M H2M6 109.5 . .
N1M C3M H3M1 109.5 . .
N1M C3M H3M2 109.5 . .
H3M1 C3M H3M2 109.5 . .
N1M C3M H3M3 109.5 . .
H3M1 C3M H3M3 109.5 . .
H3M2 C3M H3M3 109.5 . .
N1M C3M H3M4 109.5 . .
H3M1 C3M H3M4 141.1 . .
H3M2 C3M H3M4 56.3 . .
H3M3 C3M H3M4 56.3 . .
N1M C3M H3M5 109.5 . .
H3M1 C3M H3M5 56.3 . .
H3M2 C3M H3M5 141.1 . .
H3M3 C3M H3M5 56.3 . .
H3M4 C3M H3M5 109.5 . .
N1M C3M H3M6 109.5 . .
H3M1 C3M H3M6 56.3 . .
H3M2 C3M H3M6 56.3 . .
H3M3 C3M H3M6 141.1 . .
H3M4 C3M H3M6 109.5 . .
H3M5 C3M H3M6 109.5 . .
C1S O1S K1 122.3(3) . .
C1S N1S C3S 123.5(5) . .
C1S N1S C2S 118.7(5) . .
C3S N1S C2S 117.7(4) . .
O1S C1S N1S 125.8(5) . .
O1S C1S H1S 117.1 . .
N1S C1S H1S 117.1 . .
N1S C2S H2S1 109.5 . .
N1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
N1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N1S C2S H2S4 109.5 . .
H2S1 C2S H2S4 141.1 . .
H2S2 C2S H2S4 56.3 . .
H2S3 C2S H2S4 56.3 . .
N1S C2S H2S5 109.5 . .
H2S1 C2S H2S5 56.3 . .
H2S2 C2S H2S5 141.1 . .
H2S3 C2S H2S5 56.3 . .
H2S4 C2S H2S5 109.5 . .
N1S C2S H2S6 109.5 . .
H2S1 C2S H2S6 56.3 . .
H2S2 C2S H2S6 56.3 . .
H2S3 C2S H2S6 141.1 . .
H2S4 C2S H2S6 109.5 . .
H2S5 C2S H2S6 109.5 . .
N1S C3S H3S1 109.5 . .
N1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
N1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N1S C3S H3S4 109.5 . .
H3S1 C3S H3S4 141.1 . .
H3S2 C3S H3S4 56.3 . .
H3S3 C3S H3S4 56.3 . .
N1S C3S H3S5 109.5 . .
H3S1 C3S H3S5 56.3 . .
H3S2 C3S H3S5 141.1 . .
H3S3 C3S H3S5 56.3 . .
H3S4 C3S H3S5 109.5 . .
N1S C3S H3S6 109.5 . .
H3S1 C3S H3S6 56.3 . .
H3S2 C3S H3S6 56.3 . .
H3S3 C3S H3S6 141.1 . .
H3S4 C3S H3S6 109.5 . .
H3S5 C3S H3S6 109.5 . .
C1Q O1Q K3 108.2(9) . .
C1Q O1Q K4 130.4(7) . 2_565
K3 O1Q K4 79.6(2) . 2_565
C1Q N1Q C3Q 120.6(8) . .
C1Q N1Q C2Q 122.1(8) . .
C3Q N1Q C2Q 117.2(7) . .
O1Q C1Q N1Q 126.2(9) . .
O1Q C1Q K3 50.8(6) . .
N1Q C1Q K3 172.5(6) . .
O1Q C1Q H1Q 116.9 . .
N1Q C1Q H1Q 116.9 . .
K3 C1Q H1Q 66.6 . .
N1Q C2Q H2Q1 109.5 . .
N1Q C2Q H2Q2 109.5 . .
H2Q1 C2Q H2Q2 109.5 . .
N1Q C2Q H2Q3 109.5 . .
H2Q1 C2Q H2Q3 109.5 . .
H2Q2 C2Q H2Q3 109.5 . .
N1Q C2Q H2Q4 109.5 . .
H2Q1 C2Q H2Q4 141.1 . .
H2Q2 C2Q H2Q4 56.3 . .
H2Q3 C2Q H2Q4 56.3 . .
N1Q C2Q H2Q5 109.5 . .
H2Q1 C2Q H2Q5 56.3 . .
H2Q2 C2Q H2Q5 141.1 . .
H2Q3 C2Q H2Q5 56.3 . .
H2Q4 C2Q H2Q5 109.5 . .
N1Q C2Q H2Q6 109.5 . .
H2Q1 C2Q H2Q6 56.3 . .
H2Q2 C2Q H2Q6 56.3 . .
H2Q3 C2Q H2Q6 141.1 . .
H2Q4 C2Q H2Q6 109.5 . .
H2Q5 C2Q H2Q6 109.5 . .
N1Q C3Q H3Q1 109.5 . .
N1Q C3Q H3Q2 109.5 . .
H3Q1 C3Q H3Q2 109.5 . .
N1Q C3Q H3Q3 109.5 . .
H3Q1 C3Q H3Q3 109.5 . .
H3Q2 C3Q H3Q3 109.5 . .
N1Q C3Q H3Q4 109.5 . .
H3Q1 C3Q H3Q4 141.1 . .
H3Q2 C3Q H3Q4 56.3 . .
H3Q3 C3Q H3Q4 56.3 . .
N1Q C3Q H3Q5 109.5 . .
H3Q1 C3Q H3Q5 56.3 . .
H3Q2 C3Q H3Q5 141.1 . .
H3Q3 C3Q H3Q5 56.3 . .
H3Q4 C3Q H3Q5 109.5 . .
N1Q C3Q H3Q6 109.5 . .
H3Q1 C3Q H3Q6 56.3 . .
H3Q2 C3Q H3Q6 56.3 . .
H3Q3 C3Q H3Q6 141.1 . .
H3Q4 C3Q H3Q6 109.5 . .
H3Q5 C3Q H3Q6 109.5 . .
C1P O1P K4 105.7(13) . 2_565
C1P O1P K3 167.5(16) . .
K4 O1P K3 83.1(4) 2_565 .
C1P N1P C2P 122.5(11) . .
C1P N1P C3P 120.4(11) . .
C2P N1P C3P 117.1(10) . .
O1P C1P N1P 123.9(14) . .
O1P C1P K4 52.2(11) . 2_565
N1P C1P K4 162.5(9) . 2_565
O1P C1P H1P 118.1 . .
N1P C1P H1P 118.1 . .
K4 C1P H1P 68.8 2_565 .
N1P C2P H2P1 109.5 . .
N1P C2P H2P2 109.5 . .
H2P1 C2P H2P2 109.5 . .
N1P C2P H2P3 109.5 . .
H2P1 C2P H2P3 109.5 . .
H2P2 C2P H2P3 109.5 . .
N1P C2P H2P4 109.5 . .
H2P1 C2P H2P4 141.1 . .
H2P2 C2P H2P4 56.3 . .
H2P3 C2P H2P4 56.3 . .
N1P C2P H2P5 109.5 . .
H2P1 C2P H2P5 56.3 . .
H2P2 C2P H2P5 141.1 . .
H2P3 C2P H2P5 56.3 . .
H2P4 C2P H2P5 109.5 . .
N1P C2P H2P6 109.5 . .
H2P1 C2P H2P6 56.3 . .
H2P2 C2P H2P6 56.3 . .
H2P3 C2P H2P6 141.1 . .
H2P4 C2P H2P6 109.5 . .
H2P5 C2P H2P6 109.5 . .
N1P C3P H3P1 109.5 . .
N1P C3P H3P2 109.5 . .
H3P1 C3P H3P2 109.5 . .
N1P C3P H3P3 109.5 . .
H3P1 C3P H3P3 109.5 . .
H3P2 C3P H3P3 109.5 . .
N1P C3P H3P4 109.5 . .
H3P1 C3P H3P4 141.1 . .
H3P2 C3P H3P4 56.3 . .
H3P3 C3P H3P4 56.3 . .
N1P C3P H3P5 109.5 . .
H3P1 C3P H3P5 56.3 . .
H3P2 C3P H3P5 141.1 . .
H3P3 C3P H3P5 56.3 . .
H3P4 C3P H3P5 109.5 . .
N1P C3P H3P6 109.5 . .
H3P1 C3P H3P6 56.3 . .
H3P2 C3P H3P6 56.3 . .
H3P3 C3P H3P6 141.1 . .
H3P4 C3P H3P6 109.5 . .
H3P5 C3P H3P6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N301 1.964(4) .
Ni1 N201 1.965(4) .
Ni1 N101 1.974(4) .
Ni1 N1 2.059(4) .
N1 C301 1.483(6) .
N1 C101 1.495(6) .
N1 C201 1.501(6) .
C101 C102 1.531(6) .
C101 H10C 0.9900 .
C101 H10D 0.9900 .
C102 N101 1.475(5) .
C102 H10A 0.9900 .
C102 H10B 0.9900 .
N101 C103 1.320(6) .
O101 C103 1.267(5) .
O101 K1 2.678(3) .
C103 C104 1.500(5) .
C201 C202 1.498(7) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 N201 1.487(5) .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
N201 C203 1.318(5) .
O201 C203 1.235(5) .
O201 K2 2.584(3) .
C203 C204 1.507(5) .
C301 C302 1.542(7) .
C301 H30C 0.9900 .
C301 H30D 0.9900 .
C302 N301 1.484(6) .
C302 H30A 0.9900 .
C302 H30B 0.9900 .
N301 C303 1.306(6) .
O301 C303 1.268(6) .
C303 C304 1.503(6) .
Ni2 N102 1.952(4) .
Ni2 N202 1.968(4) .
Ni2 N302 1.974(4) .
Ni2 N2 2.067(3) .
N2 C211 1.481(6) .
N2 C311 1.485(6) .
N2 C111 1.486(6) .
C111 C112 1.520(7) .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 N102 1.478(5) .
C112 H11E 0.9900 .
C112 H11F 0.9900 .
N102 C110 1.332(6) .
O102 C110 1.235(5) .
C110 C106 1.513(5) .
C211 C212 1.519(7) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 N202 1.478(6) .
C212 H21C 0.9900 .
C212 H21D 0.9900 .
N202 C210 1.347(5) .
O202 C210 1.247(5) .
O202 K4 2.625(3) .
C210 C206 1.502(6) .
C311 C312 1.523(7) .
C311 H31C 0.9900 .
C311 H31D 0.9900 .
C312 N302 1.455(6) .
C312 H31E 0.9900 .
C312 H31F 0.9900 .
N302 C310 1.339(6) .
O302 C310 1.255(6) .
O302 K3 2.546(4) .
C310 C306 1.490(6) .
C104 C109 1.388(6) .
C104 C105 1.394(6) .
C105 C106 1.414(6) .
C105 H105 0.9500 .
C106 C107 1.382(6) .
C107 C108 1.376(6) .
C107 H107 0.9500 .
C109 C108 1.390(6) .
C109 H109 0.9500 .
C108 O103 1.381(5) .
O103 C113 1.391(5) .
C113 C114 1.362(6) .
C113 C18A 1.386(9) .
C113 C14A 1.391(9) .
C113 C118 1.400(6) .
C114 C115 1.375(7) .
C114 H114 0.9500 .
C115 O104 1.364(6) .
C115 C116 1.378(7) .
O104 C119 1.402(8) .
C119 C120 1.514(9) .
C119 H11A 0.9900 .
C119 H11B 0.9900 .
C120 C121 1.564(11) .
C120 H12A 0.9900 .
C120 H12B 0.9900 .
C121 H12C 0.9800 .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C116 C117 1.378(7) .
C116 H116 0.9500 .
C118 C117 1.403(7) .
C118 H118 0.9500 .
C117 O105 1.361(6) .
O105 C122 1.439(6) .
C122 C123 1.503(8) .
C122 H12F 0.9900 .
C122 H12G 0.9900 .
C123 C124 1.518(10) .
C123 H12H 0.9900 .
C123 H12I 0.9900 .
C124 H12J 0.9800 .
C124 H12K 0.9800 .
C124 H12L 0.9800 .
C14A C15A 1.387(10) .
C14A H14A 0.9500 .
C15A O04A 1.366(10) .
C15A C16A 1.387(10) .
O04A C19A 1.404(11) .
C19A C20A 1.530(13) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C20A C21A 1.569(15) .
C20A H20E 0.9900 .
C20A H20F 0.9900 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C21A H21G 0.9800 .
C16A C17A 1.374(10) .
C16A H16A 0.9500 .
C18A C17A 1.406(10) .
C18A H18A 0.9500 .
C17A O05A 1.364(9) .
O05A C22A 1.441(10) .
C22A C23A 1.514(11) .
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C23A C24A 1.523(14) .
C23A H23A 0.9900 .
C23A H23B 0.9900 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C204 C209 1.391(6) .
C204 C205 1.395(6) .
C205 C206 1.411(5) .
C205 H205 0.9500 .
C206 C207 1.381(6) .
C207 C208 1.364(6) .
C207 H207 0.9500 .
C209 C208 1.407(5) .
C209 H209 0.9500 .
C208 O203 1.388(5) .
O203 C213 1.392(8) .
O203 C13B 1.420(11) .
C213 C218 1.385(9) .
C213 C214 1.389(10) .
C214 C215 1.396(9) .
C214 H214 0.9500 .
C215 C216 1.361(9) .
C215 O204 1.367(9) .
O204 C219 1.415(9) .
C219 C220 1.519(12) .
C219 H21H 0.9900 .
C219 H21I 0.9900 .
C220 C221 1.546(12) .
C220 H22C 0.9900 .
C220 H22D 0.9900 .
C221 H22E 0.9800 .
C221 H22F 0.9800 .
C221 H22G 0.9800 .
C216 C217 1.391(10) .
C216 H216 0.9500 .
C218 C217 1.392(10) .
C218 H218 0.9500 .
C217 O205 1.360(9) .
O205 C222 1.431(11) .
C222 C223 1.512(10) .
C222 H22H 0.9900 .
C222 H22I 0.9900 .
C223 C224 1.525(12) .
C223 H22J 0.9900 .
C223 H22K 0.9900 .
C224 H22L 0.9800 .
C224 H22M 0.9800 .
C224 H22N 0.9800 .
C13B C14B 1.387(12) .
C13B C18B 1.392(12) .
C14B C15B 1.409(12) .
C14B H14B 0.9500 .
C15B C16B 1.383(12) .
C15B O04B 1.387(12) .
O04B C19B 1.418(13) .
C19B C20B 1.511(14) .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
C20B C21B 1.572(15) .
C20B H20G 0.9900 .
C20B H20H 0.9900 .
C21B H21J 0.9800 .
C21B H21K 0.9800 .
C21B H21L 0.9800 .
C16B C17B 1.393(12) .
C16B H16B 0.9500 .
C18B C17B 1.393(12) .
C18B H18B 0.9500 .
C17B O05B 1.378(12) .
O05B C22B 1.430(14) .
C22B C23B 1.506(14) .
C22B H22O 0.9900 .
C22B H22P 0.9900 .
C23B C24B 1.517(15) .
C23B H23C 0.9900 .
C23B H23D 0.9900 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C304 C309 1.391(7) .
C304 C305 1.397(6) .
C305 C306 1.388(6) .
C305 H305 0.9500 .
C306 C307 1.393(6) .
C307 C308 1.400(6) .
C307 H307 0.9500 .
C309 C308 1.387(6) .
C309 H309 0.9500 .
C308 O303 1.391(5) .
O303 C13C 1.392(10) .
O303 C313 1.426(9) .
C313 C314 1.377(10) .
C313 C318 1.385(10) .
C314 C315 1.416(10) .
C314 H314 0.9500 .
C315 C316 1.379(10) .
C315 O304 1.379(9) .
O304 C319 1.459(11) .
C319 C320 1.483(12) .
C319 H31A 0.9900 .
C319 H31B 0.9900 .
C320 C321 1.485(9) .
C320 H32A 0.9900 .
C320 H32B 0.9900 .
C321 H32C 0.9800 .
C321 H32D 0.9800 .
C321 H32E 0.9800 .
C316 C317 1.381(10) .
C316 H316 0.9500 .
C318 C317 1.408(10) .
C318 H318 0.9500 .
C317 O305 1.382(9) .
O305 C322 1.426(10) .
C322 C323 1.532(11) .
C322 H32F 0.9900 .
C322 H32G 0.9900 .
C323 C324 1.470(13) .
C323 H32H 0.9900 .
C323 H32I 0.9900 .
C324 H32J 0.9800 .
C324 H32K 0.9800 .
C324 H32L 0.9800 .
C13C C14C 1.372(11) .
C13C C18C 1.375(11) .
C14C C15C 1.414(11) .
C14C H14C 0.9500 .
C15C C16C 1.361(11) .
C15C O04C 1.366(11) .
O04C C19C 1.431(11) .
C19C C20C 1.502(13) .
C19C H19E 0.9900 .
C19C H19F 0.9900 .
C20C C21C 1.531(13) .
C20C H20I 0.9900 .
C20C H20J 0.9900 .
C21C H21M 0.9800 .
C21C H21N 0.9800 .
C21C H21O 0.9800 .
C16C C17C 1.386(11) .
C16C H16C 0.9500 .
C18C C17C 1.391(11) .
C18C H18C 0.9500 .
C17C O05C 1.351(10) .
O05C C22C 1.432(12) .
C22C C23C 1.531(12) .
C22C H22Q 0.9900 .
C22C H22R 0.9900 .
C23C C24C 1.517(13) .
C23C H23E 0.9900 .
C23C H23F 0.9900 .
C24C H24G 0.9800 .
C24C H24H 0.9800 .
C24C H24I 0.9800 .
Ni3 N401 1.961(4) .
Ni3 N601 1.968(4) .
Ni3 N501 1.969(4) .
Ni3 N3 2.066(3) .
N3 C401 1.457(6) .
N3 C501 1.484(7) .
N3 C601 1.492(6) .
C401 C402 1.552(7) .
C401 H40C 0.9900 .
C401 H40D 0.9900 .
C402 N401 1.483(5) .
C402 H40A 0.9900 .
C402 H40B 0.9900 .
N401 C403 1.337(5) .
O401 C403 1.244(5) .
O401 K1 2.650(3) 3_455
C403 C404 1.509(6) .
C501 C502 1.516(7) .
C501 H50C 0.9900 .
C501 H50D 0.9900 .
C502 N501 1.469(7) .
C502 H50A 0.9900 .
C502 H50B 0.9900 .
N501 C503 1.325(6) .
O501 C503 1.245(6) .
C503 C504 1.529(7) .
C601 C602 1.517(6) .
C601 H60C 0.9900 .
C601 H60D 0.9900 .
C602 N601 1.481(5) .
C602 H60A 0.9900 .
C602 H60B 0.9900 .
N601 C603 1.327(6) .
O601 C603 1.248(5) .
O601 K2 2.669(3) 3_455
C603 C604 1.513(6) .
Ni4 N602 1.961(4) .
Ni4 N402 1.983(4) .
Ni4 N502 1.998(4) .
Ni4 N4 2.064(4) .
N4 C611 1.483(6) .
N4 C511 1.487(7) .
N4 C411 1.502(7) .
C412 N402 1.454(6) .
C412 C411 1.503(6) .
C412 H41C 0.9900 .
C412 H41D 0.9900 .
C411 H41E 0.9900 .
C411 H41F 0.9900 .
N402 C410 1.321(5) .
O402 C410 1.238(5) .
O402 K3 2.611(3) .
C410 C406 1.527(6) .
C511 C512 1.509(8) .
C511 H51A 0.9900 .
C511 H51B 0.9900 .
C512 N502 1.475(6) .
C512 H51C 0.9900 .
C512 H51D 0.9900 .
N502 C510 1.286(7) .
O502 C510 1.253(6) .
O502 K4 2.677(4) .
C510 C506 1.520(6) .
C611 C612 1.517(7) .
C611 H61A 0.9900 .
C611 H61B 0.9900 .
C612 N602 1.482(6) .
C612 H61C 0.9900 .
C612 H61D 0.9900 .
N602 C610 1.323(6) .
O602 C610 1.276(6) .
C610 C606 1.520(6) .
C404 C409 1.390(6) .
C404 C405 1.398(6) .
C405 C406 1.392(6) .
C405 H405 0.9500 .
C406 C407 1.388(6) .
C407 C408 1.413(6) .
C407 H407 0.9500 .
C409 C408 1.381(6) .
C409 H409 0.9500 .
C408 O403 1.385(5) .
O403 C413 1.390(5) .
C413 C418 1.383(6) .
C413 C414 1.396(6) .
C414 C415 1.395(6) .
C414 H414 0.9500 .
C415 O404 1.366(5) .
C415 C416 1.389(7) .
O404 C419 1.452(7) .
C419 C420 1.496(7) .
C419 H41A 0.9900 .
C419 H41B 0.9900 .
C420 C421 1.523(8) .
C420 H42A 0.9900 .
C420 H42B 0.9900 .
C421 H42C 0.9800 .
C421 H42D 0.9800 .
C421 H42E 0.9800 .
C416 C417 1.373(6) .
C416 H416 0.9500 .
C418 C417 1.400(6) .
C418 H418 0.9500 .
C417 O405 1.368(6) .
O405 C22D 1.396(11) .
O405 C422 1.432(9) .
C422 C423 1.500(11) .
C422 H42F 0.9900 .
C422 H42G 0.9900 .
C423 C424 1.472(13) .
C423 H42H 0.9900 .
C423 H42I 0.9900 .
C424 H42J 0.9800 .
C424 H42K 0.9800 .
C424 H42L 0.9800 .
C22D C23D 1.523(13) .
C22D H22S 0.9900 .
C22D H22T 0.9900 .
C23D C24D 1.507(14) .
C23D H23G 0.9900 .
C23D H23H 0.9900 .
C24D H24J 0.9800 .
C24D H24K 0.9800 .
C24D H24L 0.9800 .
C504 C509 1.385(7) .
C504 C505 1.410(6) .
C505 C506 1.380(7) .
C505 H505 0.9500 .
C506 C507 1.395(7) .
C507 C508 1.395(6) .
C507 H507 0.9500 .
C509 C508 1.377(7) .
C509 H509 0.9500 .
C508 O503 1.359(6) .
O503 C13E 1.394(11) .
O503 C513 1.411(8) .
C513 C514 1.377(9) .
C513 C518 1.394(9) .
C514 C515 1.388(9) .
C514 H514 0.9500 .
C515 O504 1.368(9) .
C515 C516 1.383(9) .
O504 C519 1.427(10) .
C519 C520 1.537(11) .
C519 H51E 0.9900 .
C519 H51F 0.9900 .
C520 C521 1.441(13) .
C520 H52A 0.9900 .
C520 H52B 0.9900 .
C521 H52C 0.9800 .
C521 H52D 0.9800 .
C521 H52E 0.9800 .
C516 C517 1.385(9) .
C516 H516 0.9500 .
C518 C517 1.401(8) .
C518 H518 0.9500 .
C517 O505 1.361(8) .
O505 C522 1.401(9) .
C522 C523 1.492(10) .
C522 H52F 0.9900 .
C522 H52G 0.9900 .
C523 C524 1.533(11) .
C523 H52H 0.9900 .
C523 H52I 0.9900 .
C524 H52J 0.9800 .
C524 H52K 0.9800 .
C524 H52L 0.9800 .
C13E C14E 1.370(13) .
C13E C18E 1.377(12) .
C14E C15E 1.389(13) .
C14E H14E 0.9500 .
C15E C16E 1.377(13) .
C15E O04E 1.378(12) .
O04E C19E 1.420(13) .
C19E C20E 1.527(14) .
C19E H19G 0.9900 .
C19E H19H 0.9900 .
C20E C21E 1.520(15) .
C20E H20K 0.9900 .
C20E H20L 0.9900 .
C21E H21P 0.9800 .
C21E H21Q 0.9800 .
C21E H21R 0.9800 .
C16E C17E 1.376(12) .
C16E H16E 0.9500 .
C18E C17E 1.401(13) .
C18E H18E 0.9500 .
C17E O05E 1.353(12) .
O05E C22E 1.419(13) .
C22E C23E 1.506(14) .
C22E H22U 0.9900 .
C22E H22V 0.9900 .
C23E C24E 1.523(14) .
C23E H23I 0.9900 .
C23E H23J 0.9900 .
C24E H24M 0.9800 .
C24E H24N 0.9800 .
C24E H24O 0.9800 .
C604 C609 1.378(6) .
C604 C605 1.409(6) .
C605 C606 1.393(6) .
C605 H605 0.9500 .
C606 C607 1.385(7) .
C607 C608 1.389(6) .
C607 H607 0.9500 .
C609 C608 1.405(6) .
C609 H609 0.9500 .
C608 O603 1.389(5) .
O603 C613 1.377(5) .
C613 C614 1.376(6) .
C613 C618 1.399(6) .
C614 C615 1.398(7) .
C614 H614 0.9500 .
C615 O604 1.373(6) .
C615 C616 1.390(8) .
O604 C19F 1.422(14) .
O604 C619 1.436(8) .
C619 C620 1.502(8) .
C619 H19I 0.9900 .
C619 H19J 0.9900 .
C620 C621 1.503(10) .
C620 H20M 0.9900 .
C620 H20N 0.9900 .
C621 H21S 0.9800 .
C621 H21T 0.9800 .
C621 H21U 0.9800 .
C19F C20F 1.505(15) .
C19F H61E 0.9900 .
C19F H61F 0.9900 .
C20F C21F 1.508(15) .
C20F H62A 0.9900 .
C20F H62B 0.9900 .
C21F H62C 0.9800 .
C21F H62D 0.9800 .
C21F H62E 0.9800 .
C616 C617 1.380(6) .
C616 H616 0.9500 .
C618 C617 1.381(6) .
C618 H618 0.9500 .
C617 O605 1.367(6) .
O605 C22F 1.415(14) .
O605 C622 1.434(7) .
C622 C623 1.529(9) .
C622 H22W 0.9900 .
C622 H22$ 0.9900 .
C623 C624 1.530(8) .
C623 H23K 0.9900 .
C623 H23L 0.9900 .
C624 H24P 0.9800 .
C624 H24Q 0.9800 .
C624 H24R 0.9800 .
C22F C23F 1.525(15) .
C22F H62F 0.9900 .
C22F H62G 0.9900 .
C23F C24F 1.517(15) .
C23F H62H 0.9900 .
C23F H62I 0.9900 .
C24F H62J 0.9800 .
C24F H62K 0.9800 .
C24F H62L 0.9800 .
K1 O401 2.650(3) 3_545
K1 O1Z 2.706(3) 4
K1 O1S 2.748(4) .
K1 O1Y 2.758(3) 4
K1 O1W 2.811(3) 4
K1 C1W 3.308(5) 4
K1 C1Y 3.486(5) 4
K1 K2 3.7640(11) 4
K2 O1Z 2.636(3) .
K2 O601 2.669(3) 3_545
K2 O1Y 2.764(4) .
K2 O1X 2.792(4) .
K2 O1W 2.877(3) .
K2 C1W 3.320(5) .
K2 C1Y 3.397(5) .
K2 C1X 3.464(5) .
K2 K1 3.7641(11) 4_454
K3 O1N 2.398(11) .
K3 O1Q 2.678(11) .
K3 O1P 2.718(15) .
K3 O1U 2.760(5) .
K3 O1T 2.801(6) .
K3 O1M 2.957(13) .
K3 O1V 3.028(8) 2_565
K3 C1V 3.265(8) 2_565
K3 C1Q 3.281(7) .
K3 C1U 3.487(7) .
K4 O1U 2.550(6) 2_564
K4 O1P 2.61(2) 2_564
K4 O1O 2.616(9) .
K4 O1V 2.699(7) .
K4 O1M 2.801(14) 2_564
K4 O1Q 2.841(12) 2_564
K4 O1N 3.134(12) 2_564
K4 C1P 3.180(9) 2_564
K4 C1O 3.268(12) .
K4 K3 3.5343(15) 2_564
O1Z C1Z 1.214(5) .
O1Z K1 2.706(3) 4_454
N1Z C1Z 1.313(5) .
N1Z C2Z 1.437(6) .
N1Z C3Z 1.458(7) .
C1Z H1Z 0.9500 .
C2Z H2Z1 0.9800 .
C2Z H2Z2 0.9800 .
C2Z H2Z3 0.9800 .
C2Z H2Z4 0.9800 .
C2Z H2Z5 0.9800 .
C2Z H2Z6 0.9800 .
C3Z H3Z1 0.9800 .
C3Z H3Z2 0.9800 .
C3Z H3Z3 0.9800 .
C3Z H3Z4 0.9800 .
C3Z H3Z5 0.9800 .
C3Z H3Z6 0.9800 .
O1Y C1Y 1.218(6) .
O1Y K1 2.758(3) 4_454
N1Y C1Y 1.331(7) .
N1Y C3Y 1.431(7) .
N1Y C2Y 1.453(7) .
C1Y K1 3.486(5) 4_454
C1Y H1Y 0.9500 .
C2Y H2Y1 0.9800 .
C2Y H2Y2 0.9800 .
C2Y H2Y3 0.9800 .
C2Y H2Y4 0.9800 .
C2Y H2Y5 0.9800 .
C2Y H2Y6 0.9800 .
C3Y H3Y1 0.9800 .
C3Y H3Y2 0.9800 .
C3Y H3Y3 0.9800 .
C3Y H3Y4 0.9800 .
C3Y H3Y5 0.9800 .
C3Y H3Y6 0.9800 .
O1X C1X 1.245(6) .
N1X C1X 1.344(6) .
N1X C2X 1.433(7) .
N1X C3X 1.453(7) .
C1X H1X 0.9500 .
C2X H2X1 0.9800 .
C2X H2X2 0.9800 .
C2X H2X3 0.9800 .
C2X H2X4 0.9800 .
C2X H2X5 0.9800 .
C2X H2X6 0.9800 .
C3X H3X1 0.9800 .
C3X H3X2 0.9800 .
C3X H3X3 0.9800 .
C3X H3X4 0.9800 .
C3X H3X5 0.9800 .
C3X H3X6 0.9800 .
O1W C1W 1.236(6) .
O1W K1 2.811(3) 4_454
N1W C1W 1.333(6) .
N1W C3W 1.455(7) .
N1W C2W 1.459(7) .
C1W K1 3.308(5) 4_454
C1W H1W 0.9500 .
C2W H2W1 0.9800 .
C2W H2W2 0.9800 .
C2W H2W3 0.9800 .
C2W H2W4 0.9800 .
C2W H2W5 0.9800 .
C2W H2W6 0.9800 .
C3W H3W1 0.9800 .
C3W H3W2 0.9800 .
C3W H3W3 0.9800 .
C3W H3W4 0.9800 .
C3W H3W5 0.9800 .
C3W H3W6 0.9800 .
O1V C1V 1.255(9) .
O1V K3 3.028(8) 2_564
N1V C1V 1.322(9) .
N1V C3V 1.442(9) .
N1V C2V 1.462(10) .
C1V K3 3.265(8) 2_564
C1V H1V 0.9500 .
C2V H2V1 0.9800 .
C2V H2V2 0.9800 .
C2V H2V3 0.9800 .
C2V H2V4 0.9800 .
C2V H2V5 0.9800 .
C2V H2V6 0.9800 .
C3V H3V1 0.9800 .
C3V H3V2 0.9800 .
C3V H3V3 0.9800 .
C3V H3V4 0.9800 .
C3V H3V5 0.9800 .
C3V H3V6 0.9800 .
O1O C1O 1.245(12) .
N1O C1O 1.317(12) .
N1O C3O 1.448(11) .
N1O C2O 1.462(12) .
C1O K3 3.490(15) 2_564
C1O H1O 0.9500 .
C2O H2O1 0.9800 .
C2O H2O2 0.9800 .
C2O H2O3 0.9800 .
C2O H2O4 0.9800 .
C2O H2O5 0.9800 .
C2O H2O6 0.9800 .
C3O H3O1 0.9800 .
C3O H3O2 0.9800 .
C3O H3O3 0.9800 .
C3O H3O4 0.9800 .
C3O H3O5 0.9800 .
C3O H3O6 0.9800 .
O1U C1U 1.263(9) .
O1U K4 2.550(6) 2_565
N1U C1U 1.348(9) .
N1U C2U 1.434(9) .
N1U C3U 1.467(9) .
C1U H1U 0.9500 .
C2U H2U1 0.9800 .
C2U H2U2 0.9800 .
C2U H2U3 0.9800 .
C2U H2U4 0.9800 .
C2U H2U5 0.9800 .
C2U H2U6 0.9800 .
C3U H3U1 0.9800 .
C3U H3U2 0.9800 .
C3U H3U3 0.9800 .
C3U H3U4 0.9800 .
C3U H3U5 0.9800 .
C3U H3U6 0.9800 .
O1N C1N 1.222(12) .
O1N K4 3.134(12) 2_565
N1N C1N 1.330(12) .
N1N C2N 1.443(12) .
N1N C3N 1.447(12) .
C1N H1N 0.9500 .
C2N H2N1 0.9800 .
C2N H2N2 0.9800 .
C2N H2N3 0.9800 .
C2N H2N4 0.9800 .
C2N H2N5 0.9800 .
C2N H2N6 0.9800 .
C3N H3N1 0.9800 .
C3N H3N2 0.9800 .
C3N H3N3 0.9800 .
C3N H3N4 0.9800 .
C3N H3N5 0.9800 .
C3N H3N6 0.9800 .
O1T C1T 1.203(9) .
N1T C1T 1.340(9) .
N1T C3T 1.441(9) .
N1T C2T 1.455(9) .
C1T H1T 0.9500 .
C2T H2T1 0.9800 .
C2T H2T2 0.9800 .
C2T H2T3 0.9800 .
C2T H2T4 0.9800 .
C2T H2T5 0.9800 .
C2T H2T6 0.9800 .
C3T H3T1 0.9800 .
C3T H3T2 0.9800 .
C3T H3T3 0.9800 .
C3T H3T4 0.9800 .
C3T H3T5 0.9800 .
C3T H3T6 0.9800 .
O1M C1M 1.250(13) .
O1M K4 2.801(14) 2_565
N1M C1M 1.323(12) .
N1M C3M 1.447(12) .
N1M C2M 1.454(12) .
C1M H1M 0.9500 .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
C2M H2M4 0.9800 .
C2M H2M5 0.9800 .
C2M H2M6 0.9800 .
C3M H3M1 0.9800 .
C3M H3M2 0.9800 .
C3M H3M3 0.9800 .
C3M H3M4 0.9800 .
C3M H3M5 0.9800 .
C3M H3M6 0.9800 .
O1S C1S 1.226(6) .
N1S C1S 1.323(6) .
N1S C3S 1.436(6) .
N1S C2S 1.471(6) .
C1S H1S 0.9500 .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C2S H2S4 0.9800 .
C2S H2S5 0.9800 .
C2S H2S6 0.9800 .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C3S H3S4 0.9800 .
C3S H3S5 0.9800 .
C3S H3S6 0.9800 .
O1Q C1Q 1.235(11) .
O1Q K4 2.841(12) 2_565
N1Q C1Q 1.319(9) .
N1Q C3Q 1.454(10) .
N1Q C2Q 1.465(10) .
C1Q H1Q 0.9500 .
C2Q H2Q1 0.9800 .
C2Q H2Q2 0.9800 .
C2Q H2Q3 0.9800 .
C2Q H2Q4 0.9800 .
C2Q H2Q5 0.9800 .
C2Q H2Q6 0.9800 .
C3Q H3Q1 0.9800 .
C3Q H3Q2 0.9800 .
C3Q H3Q3 0.9800 .
C3Q H3Q4 0.9800 .
C3Q H3Q5 0.9800 .
C3Q H3Q6 0.9800 .
O1P C1P 1.241(12) .
O1P K4 2.61(2) 2_565
N1P C1P 1.313(11) .
N1P C2P 1.427(12) .
N1P C3P 1.460(11) .
C1P K4 3.180(9) 2_565
C1P H1P 0.9500 .
C2P H2P1 0.9800 .
C2P H2P2 0.9800 .
C2P H2P3 0.9800 .
C2P H2P4 0.9800 .
C2P H2P5 0.9800 .
C2P H2P6 0.9800 .
C3P H3P1 0.9800 .
C3P H3P2 0.9800 .
C3P H3P3 0.9800 .
C3P H3P4 0.9800 .
C3P H3P5 0.9800 .
C3P H3P6 0.9800 .
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 0.379 0.226 0.041 286 71 ' '
2 0.879 0.726 0.041 286 71 ' '
3 0.954 0.490 0.191 91 25 ' '
4 0.454 0.990 0.191 91 25 ' '
5 0.879 0.274 0.541 286 71 ' '
6 0.379 0.774 0.541 286 71 ' '
7 0.454 0.010 0.691 91 25 ' '
8 0.954 0.510 0.691 91 25 ' '
