#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:14:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179528 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/25/4342510.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_4342510
loop_
_publ_author_name
'Guillet, Gary L.'
'Gordon, Jesse B.'
'Di Francesco, Gianna N.'
'Calkins, Matthew W.'
'Čižmár, Erik'
'Abboud, Khalil A.'
'Meisel, Mark W.'
'García-Serres, Ricardo'
'Murray, Leslie J.'
_publ_section_title
;
 A family of tri- and dimetallic pyridine dicarboxamide cryptates: unusual
 o,n,o-coordination and facile access to secondary coordination sphere
 hydrogen bonding interactions.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2691
_journal_page_last               2704
_journal_paper_doi               10.1021/ic502873d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C121 H163 Cl K N9 Ni3 O23'
_chemical_formula_weight         2362.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   58.490(4)
_cell_length_b                   58.490(4)
_cell_length_c                   18.9701(12)
_cell_measurement_temperature    100(2)
_cell_volume                     56204(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_h_min       -76
_diffrn_reflns_limit_k_max       76
_diffrn_reflns_limit_k_min       -75
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            464823
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.9278
_exptl_absorpt_correction_T_min  0.8581
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             22608
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1311
_refine_ls_number_reflns         28690
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0670P)²+264.0532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                22577
_reflns_number_total             28690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502873d_si_008.cif
_cod_data_source_block           jess15
_cod_depositor_comments
'Adding full bibliography for 4342504--4342510.cif.'
_cod_database_code               4342510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.847894(6) 0.210466(6) 0.118738(18) 0.01795(8) Uani 1 1 d . . .
Ni2 Ni 0.787146(7) 0.283596(7) 0.206699(18) 0.02169(8) Uani 1 1 d . . .
Ni3 Ni 0.902470(10) 0.350419(7) 0.05179(2) 0.02055(9) Uani 0.96 1 d P . .
Ni3' Ni 0.8908(3) 0.3475(2) 0.0630(7) 0.034(3) Uiso 0.04 1 d P . .
K1 K 0.755183(15) 0.23977(2) 0.53107(5) 0.03458(18) Uani 0.90 1 d PD . .
K1' K 0.75102(18) 0.22892(19) 0.5483(5) 0.037(2) Uiso 0.10 1 d P B .
Cl1 Cl 0.825707(13) 0.298433(13) 0.15818(3) 0.02360(14) Uani 1 1 d . . .
O1 O 0.89951(4) 0.20839(4) 0.25206(10) 0.0289(4) Uani 1 1 d . . .
O2 O 0.85337(4) 0.20530(4) -0.08887(11) 0.0329(5) Uani 1 1 d . . .
O3 O 0.75707(4) 0.22079(4) -0.09350(11) 0.0297(5) Uani 1 1 d . . .
O4 O 0.87441(4) 0.26266(4) 0.46310(10) 0.0226(4) Uani 1 1 d . . .
O5 O 0.77947(4) 0.27731(5) 0.41774(11) 0.0339(5) Uani 1 1 d . B .
O6 O 0.72240(5) 0.25769(6) 0.08551(14) 0.0538(7) Uani 1 1 d . B .
O7 O 0.79704(4) 0.30137(4) -0.16218(11) 0.0315(5) Uani 1 1 d . . .
O8 O 0.89394(4) 0.32935(4) 0.45211(10) 0.0269(4) Uani 1 1 d . B .
O9 O 0.92723(9) 0.39283(7) 0.22757(19) 0.0254(9) Uiso 0.670(10) 1 d P A 1
O9' O 0.93565(19) 0.39516(14) 0.2200(4) 0.0265(19) Uiso 0.330(10) 1 d P A 2
O10 O 0.88201(9) 0.37534(7) -0.12074(19) 0.0247(9) Uiso 0.670(10) 1 d P A 1
O10' O 0.88942(18) 0.37614(13) -0.1249(4) 0.0206(18) Uiso 0.330(10) 1 d P A 2
O11 O 0.83649(4) 0.25953(4) -0.20959(10) 0.0282(4) Uani 1 1 d . . .
O12 O 0.93597(4) 0.29626(4) 0.32722(11) 0.0300(5) Uani 1 1 d . . .
O13 O 0.82061(4) 0.21476(3) 0.15789(10) 0.0226(4) Uani 1 1 d . I .
O14 O 0.90031(4) 0.31689(4) 0.04773(11) 0.0312(5) Uani 1 1 d . . .
O15 O 0.80589(5) 0.25891(4) 0.57849(11) 0.0362(5) Uani 1 1 d . B .
O16 O 0.78947(4) 0.22646(4) 0.45779(11) 0.0334(5) Uani 1 1 d . B .
O17 O 0.73715(5) 0.20479(5) 0.41114(13) 0.0450(6) Uani 1 1 d . B .
O18 O 0.70253(7) 0.19610(7) 0.52106(18) 0.0424(8) Uiso 0.70 1 d P B 1
O19 O 0.71829(6) 0.22136(6) 0.65147(17) 0.0334(7) Uiso 0.70 1 d P B 1
O20 O 0.77125(6) 0.24429(6) 0.69004(17) 0.0291(7) Uiso 0.70 1 d P B 1
O21 O 0.74819(10) 0.28243(9) 0.5619(3) 0.0372(11) Uiso 0.50 1 d PD B 1
O18' O 0.7019(2) 0.2130(2) 0.4850(6) 0.072(3) Uiso 0.30 1 d P B 2
O19' O 0.7185(5) 0.2006(5) 0.6267(14) 0.187(9) Uiso 0.30 1 d P B 2
O20' O 0.7621(5) 0.2468(5) 0.6701(12) 0.147(7) Uiso 0.30 1 d P B 2
O21' O 0.74159(19) 0.27893(15) 0.5359(5) 0.099(3) Uiso 0.50 1 d PD B 2
N1 N 0.86472(4) 0.21297(4) 0.20664(12) 0.0203(4) Uani 1 1 d . . .
N2 N 0.87387(4) 0.20539(4) 0.08382(11) 0.0182(4) Uani 1 1 d . . .
N3 N 0.83778(4) 0.20746(4) 0.02247(12) 0.0202(4) Uani 1 1 d . . .
N4 N 0.79849(4) 0.28768(4) 0.30498(12) 0.0225(5) Uani 1 1 d . B .
N5 N 0.75431(5) 0.26907(5) 0.24747(13) 0.0273(5) Uani 1 1 d . . .
N6 N 0.76660(5) 0.27679(5) 0.12070(13) 0.0279(5) Uani 1 1 d . B .
N7 N 0.91536(5) 0.35909(4) 0.14490(12) 0.0243(5) Uani 1 1 d . . .
N8 N 0.90599(10) 0.38359(8) 0.0511(2) 0.0151(11) Uiso 0.670(10) 1 d P . 1
N8' N 0.9114(2) 0.3836(2) 0.0503(5) 0.024(3) Uiso 0.330(10) 1 d P . 2
N9 N 0.88971(5) 0.34911(4) -0.03969(12) 0.0260(5) Uani 1 1 d . . .
C1 C 0.88539(5) 0.20845(5) 0.20386(14) 0.0209(5) Uani 1 1 d . . .
C2 C 0.89095(5) 0.20460(5) 0.12891(14) 0.0192(5) Uani 1 1 d . . .
C3 C 0.91167(5) 0.20170(5) 0.10433(15) 0.0230(5) Uani 1 1 d . . .
H3A H 0.9238 0.2008 0.1360 0.028 Uiso 1 1 calc R . .
C4 C 0.91422(5) 0.20010(6) 0.03199(15) 0.0262(6) Uani 1 1 d . . .
H4A H 0.9284 0.1984 0.0138 0.031 Uiso 1 1 calc R . .
C5 C 0.89623(6) 0.20097(6) -0.01412(15) 0.0260(6) Uani 1 1 d . . .
H5A H 0.8979 0.1998 -0.0636 0.031 Uiso 1 1 calc R . .
C6 C 0.87569(5) 0.20366(5) 0.01433(14) 0.0218(5) Uani 1 1 d . . .
C7 C 0.85424(6) 0.20546(5) -0.02415(15) 0.0238(6) Uani 1 1 d . . .
C8 C 0.81679(5) 0.21035(5) -0.00718(14) 0.0211(5) Uani 1 1 d . . .
C9 C 0.82218(5) 0.23483(5) -0.03328(14) 0.0224(5) Uani 1 1 d . . .
H9A H 0.8397 0.2493 -0.0312 0.027 Uiso 1 1 calc R . .
C10 C 0.80244(6) 0.23850(5) -0.06231(14) 0.0232(6) Uani 1 1 d . . .
C11 C 0.77653(5) 0.21671(5) -0.06406(15) 0.0238(6) Uani 1 1 d . . .
C12 C 0.77078(5) 0.19168(5) -0.04123(14) 0.0225(5) Uani 1 1 d . . .
C13 C 0.79136(5) 0.18904(5) -0.01156(14) 0.0214(5) Uani 1 1 d . . .
H13A H 0.7878 0.1723 0.0058 0.026 Uiso 1 1 calc R . .
C14 C 0.80840(6) 0.26492(5) -0.09519(15) 0.0238(6) Uani 1 1 d . A .
H14A H 0.8001 0.2605 -0.1430 0.029 Uiso 1 1 calc R . .
C15 C 0.73732(6) 0.21890(6) -0.04437(18) 0.0335(7) Uani 1 1 d . . .
H15A H 0.7457 0.2275 0.0008 0.040 Uiso 1 1 calc R . .
H15B H 0.7243 0.2001 -0.0349 0.040 Uiso 1 1 calc R . .
C16 C 0.72377(7) 0.23249(7) -0.0765(2) 0.0439(9) Uani 1 1 d . . .
H16A H 0.7102 0.2314 -0.0441 0.066 Uiso 1 1 calc R . .
H16B H 0.7155 0.2239 -0.1211 0.066 Uiso 1 1 calc R . .
H16C H 0.7368 0.2511 -0.0853 0.066 Uiso 1 1 calc R . .
C17 C 0.74348(5) 0.16749(5) -0.04874(15) 0.0250(6) Uani 1 1 d . . .
H17A H 0.7323 0.1727 -0.0769 0.030 Uiso 1 1 calc R . .
C18 C 0.73027(6) 0.15760(6) 0.02330(18) 0.0347(7) Uani 1 1 d . . .
H18A H 0.7295 0.1719 0.0480 0.052 Uiso 1 1 calc R . .
H18B H 0.7405 0.1518 0.0513 0.052 Uiso 1 1 calc R . .
H18C H 0.7123 0.1428 0.0166 0.052 Uiso 1 1 calc R . .
C19 C 0.74448(6) 0.14510(6) -0.08787(18) 0.0317(7) Uani 1 1 d . . .
H19A H 0.7528 0.1514 -0.1340 0.048 Uiso 1 1 calc R . .
H19B H 0.7265 0.1303 -0.0944 0.048 Uiso 1 1 calc R . .
H19C H 0.7548 0.1392 -0.0603 0.048 Uiso 1 1 calc R . .
C20 C 0.86244(5) 0.22400(5) 0.27183(14) 0.0197(5) Uani 1 1 d . . .
C21 C 0.87094(5) 0.25094(5) 0.27346(14) 0.0201(5) Uani 1 1 d . . .
H21A H 0.8741 0.2604 0.2305 0.024 Uiso 1 1 calc R . .
C22 C 0.87485(5) 0.26406(5) 0.33713(14) 0.0187(5) Uani 1 1 d . . .
C23 C 0.86925(5) 0.24930(5) 0.39912(14) 0.0202(5) Uani 1 1 d . . .
C24 C 0.85832(5) 0.22187(5) 0.39908(14) 0.0210(5) Uani 1 1 d . . .
C25 C 0.85533(5) 0.20958(5) 0.33391(14) 0.0208(5) Uani 1 1 d . . .
H25A H 0.8483 0.1910 0.3321 0.025 Uiso 1 1 calc R . .
C26 C 0.88686(5) 0.29396(5) 0.34288(14) 0.0195(5) Uani 1 1 d . A .
H26A H 0.8980 0.2990 0.3863 0.023 Uiso 1 1 calc R . .
C27 C 0.89964(6) 0.26877(6) 0.49247(15) 0.0283(6) Uani 1 1 d . . .
H27A H 0.9141 0.2803 0.4599 0.034 Uiso 1 1 calc R . .
H27B H 0.9003 0.2524 0.5003 0.034 Uiso 1 1 calc R . .
C28 C 0.90253(8) 0.28273(8) 0.56134(18) 0.0463(9) Uani 1 1 d . . .
H28A H 0.9195 0.2873 0.5829 0.069 Uiso 1 1 calc R . .
H28B H 0.8882 0.2711 0.5931 0.069 Uiso 1 1 calc R . .
H28C H 0.9018 0.2989 0.5528 0.069 Uiso 1 1 calc R . .
C29 C 0.85053(6) 0.20639(5) 0.46759(15) 0.0258(6) Uani 1 1 d . . .
H29A H 0.8552 0.2193 0.5071 0.031 Uiso 1 1 calc R . .
C30 C 0.86562(7) 0.19153(6) 0.47911(17) 0.0323(7) Uani 1 1 d . . .
H30A H 0.8846 0.2040 0.4773 0.048 Uiso 1 1 calc R . .
H30B H 0.8609 0.1782 0.4421 0.048 Uiso 1 1 calc R . .
H30C H 0.8610 0.1829 0.5253 0.048 Uiso 1 1 calc R . .
C31 C 0.82061(6) 0.18743(6) 0.47045(19) 0.0375(8) Uani 1 1 d . . .
H31A H 0.8114 0.1973 0.4629 0.056 Uiso 1 1 calc R . .
H31B H 0.8158 0.1788 0.5167 0.056 Uiso 1 1 calc R . .
H31C H 0.8155 0.1740 0.4336 0.056 Uiso 1 1 calc R . .
C32 C 0.77859(6) 0.27836(6) 0.35246(16) 0.0271(6) Uani 1 1 d . . .
C33 C 0.75239(6) 0.26747(6) 0.31723(16) 0.0293(6) Uani 1 1 d . B .
C34 C 0.72808(7) 0.25687(8) 0.3501(2) 0.0426(8) Uani 1 1 d . . .
H34A H 0.7267 0.2561 0.4000 0.051 Uiso 1 1 calc R B .
C35 C 0.70561(7) 0.24737(9) 0.3079(2) 0.0522(10) Uani 1 1 d . B .
H35A H 0.6886 0.2398 0.3289 0.063 Uiso 1 1 calc R . .
C36 C 0.70814(7) 0.24908(8) 0.2354(2) 0.0488(9) Uani 1 1 d . . .
H36A H 0.6930 0.2427 0.2061 0.059 Uiso 1 1 calc R B .
C37 C 0.73306(6) 0.26018(7) 0.20641(18) 0.0357(7) Uani 1 1 d . B .
C38 C 0.74005(6) 0.26474(7) 0.13009(18) 0.0369(7) Uani 1 1 d . . .
C39 C 0.77490(6) 0.28348(6) 0.04892(16) 0.0282(6) Uani 1 1 d . . .
C40 C 0.78865(5) 0.27308(5) 0.01486(15) 0.0243(6) Uani 1 1 d . B .
H40A H 0.7936 0.2623 0.0406 0.029 Uiso 1 1 calc R . .
C41 C 0.79536(6) 0.27809(5) -0.05629(15) 0.0249(6) Uani 1 1 d . . .
C42 C 0.78891(6) 0.29499(6) -0.09237(15) 0.0279(6) Uani 1 1 d . B .
C43 C 0.77404(7) 0.30492(6) -0.06044(16) 0.0324(7) Uani 1 1 d . . .
C44 C 0.76740(6) 0.29890(6) 0.01064(17) 0.0320(7) Uani 1 1 d . B .
H44A H 0.7575 0.3056 0.0334 0.038 Uiso 1 1 calc R . .
C45 C 0.81983(8) 0.32782(6) -0.16908(18) 0.0423(8) Uani 1 1 d . . .
H45A H 0.8329 0.3307 -0.1318 0.051 Uiso 1 1 calc R . .
H45B H 0.8142 0.3411 -0.1629 0.051 Uiso 1 1 calc R . .
C46 C 0.83210(9) 0.33110(7) -0.2388(2) 0.0494(9) Uani 1 1 d . . .
H46A H 0.8473 0.3490 -0.2429 0.074 Uiso 1 1 calc R . .
H46B H 0.8192 0.3284 -0.2756 0.074 Uiso 1 1 calc R . .
H46C H 0.8379 0.3181 -0.2445 0.074 Uiso 1 1 calc R . .
C47 C 0.76314(8) 0.31949(7) -0.10331(19) 0.0418(8) Uani 1 1 d . B .
H47X H 0.7772 0.3290 -0.1395 0.050 Uiso 0.70 1 calc PR C 1
H47Y H 0.7740 0.3294 -0.1451 0.050 Uiso 0.30 1 d PR C 2
C48 C 0.76261(14) 0.34144(13) -0.0657(3) 0.0456(16) Uiso 0.70 1 d P B 1
H48A H 0.7807 0.3553 -0.0553 0.068 Uiso 0.70 1 calc PR B 1
H48B H 0.7528 0.3348 -0.0216 0.068 Uiso 0.70 1 calc PR B 1
H48C H 0.7540 0.3486 -0.0954 0.068 Uiso 0.70 1 calc PR B 1
C48' C 0.7543(2) 0.3355(2) -0.0549(5) 0.020(2) Uiso 0.30 1 d P B 2
H48D H 0.7699 0.3511 -0.0362 0.031 Uiso 0.30 1 calc PR B 2
H48E H 0.7436 0.3243 -0.0157 0.031 Uiso 0.30 1 calc PR B 2
H48F H 0.7438 0.3411 -0.0825 0.031 Uiso 0.30 1 calc PR B 2
C49 C 0.74025(12) 0.30080(12) -0.1467(3) 0.0503(14) Uiso 0.70 1 d P B 1
H49A H 0.7463 0.2997 -0.1940 0.075 Uiso 0.70 1 calc PR B 1
H49B H 0.7276 0.3071 -0.1501 0.075 Uiso 0.70 1 calc PR B 1
H49C H 0.7317 0.2833 -0.1247 0.075 Uiso 0.70 1 calc PR B 1
C49' C 0.7315(2) 0.2977(2) -0.1210(6) 0.028(2) Uiso 0.30 1 d P B 2
H49D H 0.7306 0.2840 -0.1529 0.042 Uiso 0.30 1 calc PR B 2
H49E H 0.7232 0.3067 -0.1435 0.042 Uiso 0.30 1 calc PR B 2
H49F H 0.7222 0.2894 -0.0771 0.042 Uiso 0.30 1 calc PR B 2
C50 C 0.82437(5) 0.29993(5) 0.33603(14) 0.0215(5) Uani 1 1 d . . .
C51 C 0.84233(5) 0.29175(5) 0.32141(13) 0.0190(5) Uani 1 1 d . B .
H51A H 0.8383 0.2788 0.2861 0.023 Uiso 1 1 calc R . .
C52 C 0.86630(5) 0.30219(5) 0.35761(13) 0.0190(5) Uani 1 1 d . . .
C53 C 0.87161(5) 0.32086(5) 0.41041(14) 0.0228(5) Uani 1 1 d . B .
C54 C 0.85409(6) 0.32988(5) 0.42580(14) 0.0248(6) Uani 1 1 d . . .
C55 C 0.83094(6) 0.31976(5) 0.38661(14) 0.0237(6) Uani 1 1 d . B .
H55A H 0.8193 0.3264 0.3943 0.028 Uiso 1 1 calc R . .
C56 C 0.91726(6) 0.35186(6) 0.42501(18) 0.0346(7) Uani 1 1 d . . .
H56X H 0.9151 0.3676 0.4224 0.041 Uiso 0.50 1 calc PR D 1
H56Y H 0.9219 0.3482 0.3777 0.041 Uiso 0.50 1 calc PR D 1
H56Z H 0.9164 0.3680 0.4351 0.041 Uiso 0.50 1 d PR D 2
H56W H 0.9178 0.3502 0.3732 0.041 Uiso 0.50 1 d PR D 2
C57 C 0.93909(15) 0.35584(15) 0.4822(4) 0.0381(17) Uiso 0.50 1 d P E 1
H57A H 0.9331 0.3574 0.5293 0.057 Uiso 0.50 1 calc PR E 1
H57B H 0.9557 0.3720 0.4714 0.057 Uiso 0.50 1 calc PR E 1
H57C H 0.9418 0.3406 0.4810 0.057 Uiso 0.50 1 calc PR E 1
C57' C 0.94146(14) 0.35471(14) 0.4552(4) 0.0336(16) Uiso 0.50 1 d P E 2
H57D H 0.9525 0.3539 0.4176 0.050 Uiso 0.50 1 calc PR E 2
H57E H 0.9370 0.3404 0.4890 0.050 Uiso 0.50 1 calc PR E 2
H57F H 0.9511 0.3717 0.4795 0.050 Uiso 0.50 1 calc PR E 2
C58 C 0.85926(6) 0.34835(6) 0.48814(16) 0.0305(6) Uani 1 1 d . B .
H58X H 0.8787 0.3609 0.4905 0.037 Uiso 0.70 1 calc PR F 1
H58Y H 0.8775 0.3546 0.5060 0.037 Uiso 0.30 1 d PR F 2
C59 C 0.84565(10) 0.36464(9) 0.4831(2) 0.0314(9) Uiso 0.70 1 d P B 1
H59A H 0.8286 0.3554 0.5073 0.047 Uiso 0.70 1 calc PR B 1
H59B H 0.8429 0.3672 0.4334 0.047 Uiso 0.70 1 calc PR B 1
H59C H 0.8567 0.3819 0.5054 0.047 Uiso 0.70 1 calc PR B 1
C59' C 0.8574(3) 0.3728(3) 0.4630(9) 0.063(4) Uiso 0.30 1 d P B 2
H59D H 0.8697 0.3814 0.4238 0.094 Uiso 0.30 1 calc PR B 2
H59E H 0.8621 0.3853 0.5021 0.094 Uiso 0.30 1 calc PR B 2
H59F H 0.8394 0.3670 0.4474 0.094 Uiso 0.30 1 calc PR B 2
C60 C 0.85121(9) 0.33158(9) 0.5558(2) 0.0301(9) Uiso 0.70 1 d P B 1
H60A H 0.8557 0.3176 0.5512 0.045 Uiso 0.70 1 calc PR B 1
H60B H 0.8321 0.3237 0.5632 0.045 Uiso 0.70 1 calc PR B 1
H60C H 0.8607 0.3428 0.5962 0.045 Uiso 0.70 1 calc PR B 1
C60' C 0.8407(4) 0.3353(4) 0.5455(11) 0.087(6) Uiso 0.30 1 d P B 2
H60D H 0.8417 0.3199 0.5611 0.130 Uiso 0.30 1 calc PR B 2
H60E H 0.8227 0.3296 0.5291 0.130 Uiso 0.30 1 calc PR B 2
H60F H 0.8451 0.3476 0.5850 0.130 Uiso 0.30 1 calc PR B 2
C61 C 0.92123(6) 0.38322(6) 0.16701(15) 0.0296(6) Uani 1 1 d . . .
C62 C 0.91479(11) 0.39782(9) 0.1102(2) 0.0171(11) Uiso 0.670(10) 1 d P . 1
C62' C 0.9214(3) 0.3983(2) 0.1065(6) 0.031(3) Uiso 0.330(10) 1 d P . 2
C63 C 0.91835(11) 0.42308(8) 0.1121(2) 0.0213(10) Uiso 0.670(10) 1 d P . 1
H63A H 0.9243 0.4335 0.1537 0.026 Uiso 0.670(10) 1 calc PR A 1
C63' C 0.9281(3) 0.4248(2) 0.1032(6) 0.035(3) Uiso 0.330(10) 1 d P . 2
H63B H 0.9352 0.4358 0.1436 0.042 Uiso 0.330(10) 1 calc PR A 2
C64 C 0.91302(10) 0.43271(8) 0.0517(2) 0.0224(11) Uiso 0.670(10) 1 d P . 1
H64A H 0.9153 0.4500 0.0520 0.027 Uiso 0.670(10) 1 calc PR A 1
C64' C 0.9244(3) 0.4351(2) 0.0423(6) 0.043(3) Uiso 0.330(10) 1 d P . 2
H64B H 0.9284 0.4530 0.0407 0.051 Uiso 0.330(10) 1 calc PR A 2
C65 C 0.90437(10) 0.41769(8) -0.0095(2) 0.0189(10) Uiso 0.670(10) 1 d P . 1
H65A H 0.9010 0.4245 -0.0512 0.023 Uiso 0.670(10) 1 calc PR A 1
C65' C 0.9146(3) 0.4192(2) -0.0174(6) 0.040(3) Uiso 0.330(10) 1 d P . 2
H65B H 0.9132 0.4262 -0.0613 0.048 Uiso 0.330(10) 1 calc PR A 2
C66 C 0.90091(11) 0.39256(10) -0.0079(3) 0.0179(12) Uiso 0.670(10) 1 d P . 1
C66' C 0.9070(3) 0.3925(2) -0.0103(6) 0.030(3) Uiso 0.330(10) 1 d P . 2
C67 C 0.89127(6) 0.37155(5) -0.06501(15) 0.0278(6) Uani 1 1 d . . .
C68 C 0.87700(6) 0.32608(5) -0.08276(15) 0.0265(6) Uani 1 1 d . . .
C69 C 0.85163(6) 0.30637(5) -0.06511(15) 0.0247(6) Uani 1 1 d . A .
H69A H 0.8436 0.3080 -0.0234 0.030 Uiso 1 1 calc R . .
C70 C 0.83783(6) 0.28419(5) -0.10798(15) 0.0242(6) Uani 1 1 d . . .
C71 C 0.85069(6) 0.28162(5) -0.16713(15) 0.0257(6) Uani 1 1 d . A .
C72 C 0.87615(6) 0.30135(6) -0.18621(15) 0.0284(6) Uani 1 1 d . . .
C73 C 0.88882(6) 0.32355(5) -0.14246(15) 0.0284(6) Uani 1 1 d . A .
H73A H 0.9061 0.3372 -0.1544 0.034 Uiso 1 1 calc R . .
C74 C 0.84407(7) 0.23959(6) -0.20299(17) 0.0330(7) Uani 1 1 d . . .
H74A H 0.8501 0.2394 -0.1543 0.040 Uiso 1 1 calc R . .
H74B H 0.8587 0.2434 -0.2359 0.040 Uiso 1 1 calc R . .
C75 C 0.82020(9) 0.21308(7) -0.2203(2) 0.0545(11) Uani 1 1 d . . .
H75A H 0.8248 0.1992 -0.2158 0.082 Uiso 1 1 calc R . .
H75B H 0.8145 0.2134 -0.2687 0.082 Uiso 1 1 calc R . .
H75C H 0.8058 0.2095 -0.1876 0.082 Uiso 1 1 calc R . .
C76 C 0.88986(7) 0.30038(6) -0.25309(17) 0.0357(7) Uani 1 1 d . A .
H76X H 0.8769 0.2850 -0.2817 0.043 Uiso 0.60 1 calc PR G 1
H76Y H 0.8783 0.2831 -0.2771 0.043 Uiso 0.40 1 d PR G 2
C77 C 0.89951(12) 0.32410(11) -0.2961(3) 0.0275(12) Uiso 0.60 1 d P A 1
H77A H 0.9188 0.3333 -0.2979 0.041 Uiso 0.60 1 calc PR A 1
H77B H 0.8938 0.3358 -0.2755 0.041 Uiso 0.60 1 calc PR A 1
H77C H 0.8924 0.3192 -0.3440 0.041 Uiso 0.60 1 calc PR A 1
C77' C 0.89206(19) 0.32497(17) -0.3054(5) 0.032(2) Uiso 0.40 1 d P A 2
H77D H 0.8746 0.3233 -0.3101 0.048 Uiso 0.40 1 calc PR A 2
H77E H 0.8986 0.3237 -0.3520 0.048 Uiso 0.40 1 calc PR A 2
H77F H 0.9043 0.3421 -0.2842 0.048 Uiso 0.40 1 calc PR A 2
C78 C 0.91313(14) 0.29566(15) -0.2323(4) 0.0364(15) Uiso 0.60 1 d P A 1
H78A H 0.9064 0.2801 -0.2018 0.055 Uiso 0.60 1 calc PR A 1
H78B H 0.9267 0.3112 -0.2071 0.055 Uiso 0.60 1 calc PR A 1
H78C H 0.9208 0.2928 -0.2750 0.055 Uiso 0.60 1 calc PR A 1
C78' C 0.9167(2) 0.3036(3) -0.2442(7) 0.054(3) Uiso 0.40 1 d P A 2
H78D H 0.9155 0.2895 -0.2141 0.081 Uiso 0.40 1 calc PR A 2
H78E H 0.9284 0.3208 -0.2224 0.081 Uiso 0.40 1 calc PR A 2
H78F H 0.9237 0.3028 -0.2905 0.081 Uiso 0.40 1 calc PR A 2
C79 C 0.92035(6) 0.34275(5) 0.19110(14) 0.0238(6) Uani 1 1 d . . .
C80 C 0.90122(5) 0.32592(5) 0.23872(14) 0.0214(5) Uani 1 1 d . A .
H80A H 0.8847 0.3254 0.2408 0.026 Uiso 1 1 calc R . .
C81 C 0.90595(5) 0.30981(5) 0.28353(14) 0.0211(5) Uani 1 1 d . . .
C82 C 0.93043(5) 0.31076(5) 0.27917(15) 0.0250(6) Uani 1 1 d . A .
C83 C 0.95003(6) 0.32800(6) 0.23211(17) 0.0309(6) Uani 1 1 d . . .
C84 C 0.94441(6) 0.34362(6) 0.18849(16) 0.0300(6) Uani 1 1 d . A .
H84A H 0.9574 0.3552 0.1560 0.036 Uiso 1 1 calc R . .
C85 C 0.93598(7) 0.27332(6) 0.2990(2) 0.0400(8) Uani 1 1 d . . .
H85A H 0.9451 0.2777 0.2529 0.048 Uiso 1 1 calc R . .
H85B H 0.9176 0.2589 0.2918 0.048 Uiso 1 1 calc R . .
C86 C 0.94967(11) 0.26460(11) 0.3490(3) 0.0722(14) Uani 1 1 d . . .
H86A H 0.9497 0.2490 0.3299 0.108 Uiso 1 1 calc R . .
H86B H 0.9405 0.2601 0.3944 0.108 Uiso 1 1 calc R . .
H86C H 0.9679 0.2789 0.3556 0.108 Uiso 1 1 calc R . .
C87 C 0.97775(6) 0.33141(8) 0.2321(2) 0.0481(9) Uani 1 1 d . A .
H87A H 0.9777 0.3180 0.2648 0.058 Uiso 1 1 calc R . .
C88 C 0.99778(8) 0.35908(10) 0.2604(3) 0.0826(16) Uani 1 1 d . . .
H88A H 0.9922 0.3615 0.3072 0.124 Uiso 1 1 calc R A .
H88B H 0.9986 0.3726 0.2283 0.124 Uiso 1 1 calc R . .
H88C H 1.0153 0.3607 0.2638 0.124 Uiso 1 1 calc R . .
C89 C 0.98572(9) 0.32692(12) 0.1595(3) 0.0747(15) Uani 1 1 d . . .
H89A H 0.9727 0.3093 0.1426 0.112 Uiso 1 1 calc R A .
H89B H 1.0031 0.3283 0.1623 0.112 Uiso 1 1 calc R . .
H89C H 0.9866 0.3403 0.1268 0.112 Uiso 1 1 calc R . .
C91 C 0.79643(6) 0.19113(6) 0.17821(16) 0.0278(6) Uani 1 1 d . . .
H91X H 0.7993 0.1831 0.2206 0.033 Uiso 0.60 1 calc PR H 1
H91Y H 0.7900 0.1780 0.1395 0.033 Uiso 0.60 1 calc PR H 1
H91Z H 0.7973 0.1863 0.2277 0.033 Uiso 0.40 1 d PR H 2
H91W H 0.7929 0.1761 0.1473 0.033 Uiso 0.40 1 d PR H 2
C92 C 0.77726(11) 0.19985(11) 0.1931(4) 0.0308(13) Uiso 0.60 1 d P I 1
H92A H 0.7782 0.2051 0.2430 0.037 Uiso 0.60 1 calc PR I 1
H92B H 0.7590 0.1858 0.1821 0.037 Uiso 0.60 1 calc PR I 1
C92' C 0.77429(17) 0.19918(17) 0.1687(5) 0.030(2) Uiso 0.40 1 d P I 2
H92C H 0.7676 0.1963 0.1197 0.037 Uiso 0.40 1 calc PR I 2
H92D H 0.7593 0.1892 0.2014 0.037 Uiso 0.40 1 calc PR I 2
C93 C 0.78609(10) 0.22342(10) 0.1439(3) 0.0278(10) Uiso 0.60 1 d P I 1
H93A H 0.7793 0.2351 0.1597 0.033 Uiso 0.60 1 calc PR I 1
H93B H 0.7803 0.2177 0.0948 0.033 Uiso 0.60 1 calc PR I 1
C93' C 0.78959(14) 0.22854(14) 0.1872(4) 0.0246(14) Uiso 0.40 1 d P I 2
H93C H 0.7917 0.2313 0.2388 0.030 Uiso 0.40 1 calc PR I 2
H93D H 0.7809 0.2380 0.1677 0.030 Uiso 0.40 1 calc PR I 2
C94 C 0.81624(6) 0.23712(5) 0.15079(16) 0.0248(6) Uani 1 1 d . . .
H94X H 0.8251 0.2477 0.1084 0.030 Uiso 0.60 1 calc PR I 1
H94Y H 0.8225 0.2487 0.1929 0.030 Uiso 0.60 1 calc PR I 1
H94Z H 0.8155 0.2412 0.1005 0.030 Uiso 0.40 1 d PR I 2
H94W H 0.8306 0.2530 0.1740 0.030 Uiso 0.40 1 d PR I 2
C101 C 0.91973(7) 0.31264(6) 0.01096(18) 0.0363(7) Uani 1 1 d . . .
H10X H 0.9375 0.3235 0.0319 0.044 Uiso 0.70 1 calc PR A 1
H10Y H 0.9205 0.3171 -0.0396 0.044 Uiso 0.70 1 calc PR A 1
H10Z H 0.9357 0.3183 0.0400 0.044 Uiso 0.30 1 d PR A 2
H10W H 0.9248 0.3221 -0.0347 0.044 Uiso 0.30 1 d PR A 2
C102 C 0.91001(13) 0.28342(12) 0.0206(3) 0.0444(15) Uiso 0.70 1 d P A 1
H10A H 0.8989 0.2731 -0.0197 0.053 Uiso 0.70 1 calc PR A 1
H10B H 0.9250 0.2802 0.0255 0.053 Uiso 0.70 1 calc PR A 1
C103 C 0.89396(11) 0.27639(11) 0.0879(3) 0.0345(12) Uiso 0.70 1 d P A 1
H10C H 0.9054 0.2815 0.1301 0.041 Uiso 0.70 1 calc PR A 1
H10D H 0.8809 0.2573 0.0901 0.041 Uiso 0.70 1 calc PR A 1
C104 C 0.88034(6) 0.29281(5) 0.08111(16) 0.0287(6) Uani 1 1 d . . .
H10U H 0.8643 0.2837 0.0515 0.034 Uiso 0.70 1 calc PR A 1
H10V H 0.8754 0.2965 0.1279 0.034 Uiso 0.70 1 calc PR A 1
H10S H 0.8796 0.2952 0.1326 0.034 Uiso 0.30 1 d PR A 2
H10T H 0.8627 0.2867 0.0603 0.034 Uiso 0.30 1 d PR A 2
C112 C 0.9043(2) 0.2823(2) 0.0002(7) 0.030(3) Uiso 0.30 1 d P A 2
H11A H 0.8925 0.2771 -0.0413 0.036 Uiso 0.30 1 calc PR A 2
H11B H 0.9163 0.2750 -0.0041 0.036 Uiso 0.30 1 calc PR A 2
C113 C 0.8898(2) 0.2748(2) 0.0653(6) 0.026(2) Uiso 0.30 1 d P A 2
H11C H 0.9014 0.2752 0.1039 0.031 Uiso 0.30 1 calc PR A 2
H11D H 0.8747 0.2566 0.0614 0.031 Uiso 0.30 1 calc PR A 2
C121 C 0.82360(6) 0.25441(7) 0.53680(18) 0.0359(7) Uani 1 1 d . . .
H12A H 0.8241 0.2387 0.5546 0.043 Uiso 1 1 calc R B .
H12B H 0.8417 0.2698 0.5398 0.043 Uiso 1 1 calc R . .
C122 C 0.81446(6) 0.25008(6) 0.46274(17) 0.0323(7) Uani 1 1 d . B .
H12C H 0.8129 0.2653 0.4461 0.039 Uiso 1 1 calc R . .
H12D H 0.8275 0.2486 0.4325 0.039 Uiso 1 1 calc R . .
C123 C 0.78210(7) 0.21968(7) 0.38576(17) 0.0400(8) Uani 1 1 d . . .
H12E H 0.7941 0.2145 0.3632 0.048 Uiso 1 1 calc R B .
H12F H 0.7836 0.2351 0.3602 0.048 Uiso 1 1 calc R . .
C124 C 0.75434(7) 0.19731(8) 0.3817(2) 0.0476(9) Uani 1 1 d . B .
H12G H 0.7495 0.1921 0.3318 0.057 Uiso 1 1 calc R . .
H12H H 0.7528 0.1819 0.4075 0.057 Uiso 1 1 calc R . .
C125 C 0.71021(8) 0.18439(8) 0.4117(2) 0.0538(10) Uani 1 1 d . . .
H12I H 0.7086 0.1687 0.4360 0.065 Uiso 1 1 calc R B .
H12J H 0.7040 0.1793 0.3626 0.065 Uiso 1 1 calc R . .
C126 C 0.69393(8) 0.19309(9) 0.4472(2) 0.0594(11) Uani 1 1 d . B .
H12X H 0.6750 0.1798 0.4427 0.071 Uiso 0.70 1 calc PR J 1
H12Y H 0.6970 0.2101 0.4277 0.071 Uiso 0.70 1 calc PR J 1
H12Z H 0.6831 0.1949 0.4099 0.071 Uiso 0.30 1 d PR J 2
H12W H 0.6815 0.1780 0.4769 0.071 Uiso 0.30 1 d PR J 2
C127 C 0.68548(10) 0.20021(10) 0.5660(3) 0.0334(10) Uiso 0.70 1 d P B 1
H12K H 0.6669 0.1864 0.5582 0.040 Uiso 0.70 1 calc PR B 1
H12L H 0.6872 0.2177 0.5568 0.040 Uiso 0.70 1 calc PR B 1
C128 C 0.69390(10) 0.19885(10) 0.6419(3) 0.0373(11) Uiso 0.70 1 d P B 1
H12M H 0.6809 0.1985 0.6760 0.045 Uiso 0.70 1 calc PR B 1
H12N H 0.6953 0.1828 0.6486 0.045 Uiso 0.70 1 calc PR B 1
C129 C 0.72650(10) 0.22364(10) 0.7246(3) 0.0354(10) Uiso 0.70 1 d P B 1
H12O H 0.7272 0.2077 0.7386 0.043 Uiso 0.70 1 calc PR B 1
H12P H 0.7135 0.2250 0.7553 0.043 Uiso 0.70 1 calc PR B 1
C130 C 0.75266(9) 0.24713(10) 0.7336(3) 0.0352(10) Uiso 0.70 1 d P B 1
H13B H 0.7521 0.2631 0.7198 0.042 Uiso 0.70 1 calc PR B 1
H13C H 0.7581 0.2490 0.7837 0.042 Uiso 0.70 1 calc PR B 1
C131 C 0.79495(8) 0.26737(8) 0.68953(19) 0.0492(9) Uani 1 1 d . . .
H13X H 0.8013 0.2727 0.7384 0.059 Uiso 0.70 1 calc PR B 1
H13Y H 0.7928 0.2816 0.6678 0.059 Uiso 0.70 1 calc PR B 1
H13Z H 0.7994 0.2859 0.6827 0.059 Uiso 0.30 1 d PR B 2
H13W H 0.7976 0.2652 0.7401 0.059 Uiso 0.30 1 d PR B 2
C132 C 0.81400(8) 0.26344(7) 0.64934(17) 0.0414(8) Uani 1 1 d . B .
H13D H 0.8318 0.2793 0.6531 0.050 Uiso 1 1 calc R . .
H13E H 0.8149 0.2481 0.6683 0.050 Uiso 1 1 calc R . .
C137 C 0.6851(4) 0.2092(4) 0.5396(10) 0.079(5) Uiso 0.30 1 d P B 2
H13F H 0.6667 0.1970 0.5244 0.095 Uiso 0.30 1 calc PR B 2
H13G H 0.6864 0.2262 0.5521 0.095 Uiso 0.30 1 calc PR B 2
C138 C 0.6907(5) 0.1988(5) 0.5991(14) 0.092(6) Uiso 0.30 1 d P B 2
H13H H 0.6779 0.1796 0.5968 0.111 Uiso 0.30 1 calc PR B 2
H13K H 0.6849 0.2055 0.6393 0.111 Uiso 0.30 1 calc PR B 2
C139 C 0.7200(3) 0.2119(3) 0.6884(9) 0.063(4) Uiso 0.30 1 d P B 2
H13I H 0.7107 0.1982 0.7246 0.076 Uiso 0.30 1 calc PR B 2
H13J H 0.7113 0.2227 0.6852 0.076 Uiso 0.30 1 calc PR B 2
C140 C 0.7478(6) 0.2289(6) 0.7092(15) 0.126(9) Uiso 0.30 1 d P B 2
H14B H 0.7480 0.2366 0.7558 0.151 Uiso 0.30 1 calc PR B 2
H14E H 0.7556 0.2174 0.7156 0.151 Uiso 0.30 1 calc PR B 2
C151 C 0.7718(2) 0.30676(19) 0.5481(5) 0.060(2) Uiso 0.50 1 d P B 1
H15C H 0.7866 0.3033 0.5403 0.073 Uiso 0.50 1 calc PR B 1
H15D H 0.7695 0.3148 0.5046 0.073 Uiso 0.50 1 calc PR B 1
C152 C 0.7779(2) 0.32423(19) 0.6041(5) 0.051(2) Uiso 0.50 1 d P B 1
H15E H 0.7799 0.3411 0.5864 0.061 Uiso 0.50 1 calc PR B 1
H15F H 0.7949 0.3280 0.6250 0.061 Uiso 0.50 1 calc PR B 1
C153 C 0.7574(3) 0.3135(3) 0.6585(7) 0.092(4) Uiso 0.50 1 d P B 1
H15G H 0.7512 0.3260 0.6703 0.111 Uiso 0.50 1 calc PR B 1
H15H H 0.7637 0.3090 0.7019 0.111 Uiso 0.50 1 calc PR B 1
C154 C 0.7365(3) 0.2897(3) 0.6240(8) 0.095(4) Uiso 0.50 1 d P B 1
H15I H 0.7224 0.2930 0.6072 0.114 Uiso 0.50 1 calc PR B 1
H15J H 0.7287 0.2750 0.6582 0.114 Uiso 0.50 1 calc PR B 1
C161 C 0.7610(3) 0.3087(3) 0.5301(7) 0.098(4) Uiso 0.50 1 d P B 2
H16D H 0.7533 0.3169 0.4998 0.118 Uiso 0.50 1 calc PR B 2
H16E H 0.7775 0.3116 0.5076 0.118 Uiso 0.50 1 calc PR B 2
C162 C 0.7676(4) 0.3223(4) 0.6051(10) 0.124(7) Uiso 0.50 1 d P B 2
H16F H 0.7749 0.3147 0.6386 0.149 Uiso 0.50 1 calc PR B 2
H16G H 0.7788 0.3418 0.6031 0.149 Uiso 0.50 1 calc PR B 2
C163 C 0.7424(3) 0.3142(3) 0.6153(9) 0.123(5) Uiso 0.50 1 d P B 2
H16H H 0.7365 0.3242 0.5853 0.147 Uiso 0.50 1 calc PR B 2
H16I H 0.7390 0.3163 0.6653 0.147 Uiso 0.50 1 calc PR B 2
C164 C 0.7278(2) 0.2837(2) 0.5933(6) 0.070(3) Uiso 0.50 1 d P B 2
H16J H 0.7268 0.2729 0.6347 0.084 Uiso 0.50 1 calc PR B 2
H16K H 0.7095 0.2780 0.5784 0.084 Uiso 0.50 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Ni1 O13 177.74(9) . .
N2 Ni1 N3 83.18(10) . .
O13 Ni1 N3 98.38(9) . .
N2 Ni1 N1 83.65(10) . .
O13 Ni1 N1 94.82(9) . .
N3 Ni1 N1 166.78(10) . .
N5 Ni2 N6 82.10(11) . .
N5 Ni2 N4 82.38(10) . .
N6 Ni2 N4 164.30(10) . .
N5 Ni2 Cl1 176.59(8) . .
N6 Ni2 Cl1 97.92(8) . .
N4 Ni2 Cl1 97.71(7) . .
Ni3' Ni3 N8' 89.1(12) . .
Ni3' Ni3 N8 80.0(11) . .
N8' Ni3 N8 9.5(4) . .
Ni3' Ni3 N9 86.9(11) . .
N8' Ni3 N9 85.5(3) . .
N8 Ni3 N9 82.48(15) . .
Ni3' Ni3 N7 89.5(11) . .
N8' Ni3 N7 81.9(3) . .
N8 Ni3 N7 84.54(15) . .
N9 Ni3 N7 166.95(10) . .
Ni3' Ni3 O14 103.1(11) . .
N8' Ni3 O14 167.8(4) . .
N8 Ni3 O14 176.46(17) . .
N9 Ni3 O14 95.76(10) . .
N7 Ni3 O14 97.27(10) . .
Ni3 Ni3' N8 79.7(12) . .
Ni3 Ni3' N8' 70.2(11) . .
N8 Ni3' N8' 9.8(4) . .
Ni3 Ni3' N9 73.6(11) . .
N8 Ni3' N9 80.4(5) . .
N8' Ni3' N9 80.5(6) . .
Ni3 Ni3' N7 71.3(10) . .
N8 Ni3' N7 81.6(5) . .
N8' Ni3' N7 76.5(6) . .
N9 Ni3' N7 142.8(8) . .
Ni3 Ni3' O14 59.7(10) . .
N8 Ni3' O14 139.4(8) . .
N8' Ni3' O14 129.9(8) . .
N9 Ni3' O14 86.1(5) . .
N7 Ni3' O14 86.7(5) . .
K1' K1 O20' 66.6(10) . .
K1' K1 O15 92.0(8) . .
O20' K1 O15 64.1(5) . .
K1' K1 O21' 132.3(9) . .
O20' K1 O21' 85.7(5) . .
O15 K1 O21' 110.4(2) . .
K1' K1 O21 128.6(8) . .
O20' K1 O21 74.6(5) . .
O15 K1 O21 100.28(13) . .
O21' K1 O21 12.3(2) . .
K1' K1 O18' 81.0(9) . .
O20' K1 O18' 115.4(6) . .
O15 K1 O18' 172.2(2) . .
O21' K1 O18' 77.1(3) . .
O21 K1 O18' 86.9(3) . .
K1' K1 O16 87.1(8) . .
O20' K1 O16 116.8(5) . .
O15 K1 O16 60.47(7) . .
O21' K1 O16 140.6(2) . .
O21 K1 O16 141.79(12) . .
O18' K1 O16 115.3(2) . .
K1' K1 O18 56.3(8) . .
O20' K1 O18 102.4(5) . .
O15 K1 O18 147.92(10) . .
O21' K1 O18 96.6(2) . .
O21 K1 O18 103.83(13) . .
O18' K1 O18 24.7(2) . .
O16 K1 O18 108.32(9) . .
K1' K1 O19' 29.4(10) . .
O20' K1 O19' 59.5(7) . .
O15 K1 O19' 110.0(5) . .
O21' K1 O19' 103.3(6) . .
O21 K1 O19' 101.3(6) . .
O18' K1 O19' 65.0(6) . .
O16 K1 O19' 116.0(5) . .
O18 K1 O19' 44.5(5) . .
K1' K1 O17 82.9(8) . .
O20' K1 O17 149.5(5) . .
O15 K1 O17 119.03(8) . .
O21' K1 O17 117.2(2) . .
O21 K1 O17 129.46(13) . .
O18' K1 O17 56.9(2) . .
O16 K1 O17 58.61(7) . .
O18 K1 O17 57.68(9) . .
O19' K1 O17 94.0(5) . .
K1' K1 O5 158.0(8) . .
O20' K1 O5 129.8(5) . .
O15 K1 O5 85.04(7) . .
O21' K1 O5 68.4(2) . .
O21 K1 O5 73.24(12) . .
O18' K1 O5 100.2(2) . .
O16 K1 O5 72.47(6) . .
O18 K1 O5 122.02(9) . .
O19' K1 O5 164.8(5) . .
O17 K1 O5 79.55(7) . .
K1' K1 O19 53.2(8) . .
O20' K1 O19 47.0(5) . .
O15 K1 O19 109.81(8) . .
O21' K1 O19 79.4(2) . .
O21 K1 O19 75.90(13) . .
O18' K1 O19 68.7(2) . .
O16 K1 O19 139.81(9) . .
O18 K1 O19 57.39(9) . .
O19' K1 O19 25.9(5) . .
O17 K1 O19 114.23(8) . .
O5 K1 O19 147.72(9) . .
K1 K1' O19' 142.8(12) . .
K1 K1' O20' 99.6(11) . .
O19' K1' O20' 69.7(9) . .
K1 K1' O18 111.6(9) . .
O19' K1' O18 52.5(7) . .
O20' K1' O18 117.5(7) . .
K1 K1' O19 115.5(9) . .
O19' K1' O19 29.9(7) . .
O20' K1' O19 52.4(6) . .
O18 K1' O19 65.3(2) . .
K1 K1' O18' 86.0(9) . .
O19' K1' O18' 72.6(7) . .
O20' K1' O18' 123.1(7) . .
O18 K1' O18' 25.7(3) . .
O19 K1' O18' 73.9(3) . .
K1 K1' O15 74.9(8) . .
O19' K1' O15 125.4(8) . .
O20' K1' O15 64.9(6) . .
O18 K1' O15 171.7(4) . .
O19 K1' O15 117.3(3) . .
O18' K1' O15 160.6(4) . .
K1 K1' O17 84.3(8) . .
O19' K1' O17 107.4(8) . .
O20' K1' O17 176.1(7) . .
O18 K1' O17 61.0(2) . .
O19 K1' O17 126.2(4) . .
O18' K1' O17 57.3(3) . .
O15 K1' O17 116.1(3) . .
K1 K1' O16 80.1(8) . .
O19' K1' O16 136.4(8) . .
O20' K1' O16 121.8(6) . .
O18 K1' O16 116.2(3) . .
O19 K1' O16 163.3(4) . .
O18' K1' O16 115.0(4) . .
O15 K1' O16 58.92(19) . .
O17 K1' O16 58.25(19) . .
K1 K1' O20 105.7(9) . .
O19' K1' O20 71.9(7) . .
O20' K1' O20 12.8(5) . .
O18 K1' O20 123.2(4) . .
O19 K1' O20 60.5(2) . .
O18' K1' O20 133.8(4) . .
O15 K1' O20 57.37(19) . .
O17 K1' O20 164.6(4) . .
O16 K1' O20 111.1(3) . .
K1 K1' C140 120.0(11) . .
O19' K1' C140 48.2(9) . .
O20' K1' C140 22.4(7) . .
O18 K1' C140 99.0(6) . .
O19 K1' C140 38.1(6) . .
O18' K1' C140 111.9(7) . .
O15 K1' C140 81.4(6) . .
O17 K1' C140 154.2(7) . .
O16 K1' C140 130.0(6) . .
O20 K1' C140 24.3(5) . .
K1 K1' C139 128.7(10) . .
O19' K1' C139 23.4(7) . .
O20' K1' C139 47.3(6) . .
O18 K1' C139 71.3(4) . .
O19 K1' C139 16.1(3) . .
O18' K1' C139 85.6(5) . .
O15 K1' C139 109.0(4) . .
O17 K1' C139 130.1(5) . .
O16 K1' C139 147.3(5) . .
O20 K1' C139 51.9(3) . .
C140 K1' C139 27.7(6) . .
C11 O3 C15 114.8(2) . .
C23 O4 C27 112.5(2) . .
C32 O5 K1 139.7(2) . .
C42 O7 C45 112.2(2) . .
C53 O8 C56 114.6(2) . .
C71 O11 C74 114.7(2) . .
C82 O12 C85 115.6(2) . .
C91 O13 C94 110.7(2) . .
C91 O13 Ni1 117.66(16) . .
C94 O13 Ni1 128.46(16) . .
C104 O14 C101 111.2(2) . .
C104 O14 Ni3 126.12(18) . .
C101 O14 Ni3 122.66(18) . .
C104 O14 Ni3' 109.4(4) . .
C101 O14 Ni3' 139.2(4) . .
Ni3 O14 Ni3' 17.2(4) . .
C132 O15 C121 110.9(3) . .
C132 O15 K1 125.7(2) . .
C121 O15 K1 118.58(17) . .
C132 O15 K1' 118.7(3) . .
C121 O15 K1' 118.3(3) . .
K1 O15 K1' 13.08(18) . .
C122 O16 C123 110.7(2) . .
C122 O16 K1 102.94(17) . .
C123 O16 K1 112.77(18) . .
C122 O16 K1' 111.0(3) . .
C123 O16 K1' 116.6(3) . .
K1 O16 K1' 12.85(17) . .
C124 O17 C125 114.1(3) . .
C124 O17 K1' 116.4(3) . .
C125 O17 K1' 109.1(3) . .
C124 O17 K1 118.2(2) . .
C125 O17 K1 116.6(2) . .
K1' O17 K1 12.82(18) . .
C127 O18 C126 111.4(4) . .
C127 O18 K1' 111.1(3) . .
C126 O18 K1' 117.8(3) . .
C127 O18 K1 110.0(3) . .
C126 O18 K1 108.8(2) . .
K1' O18 K1 12.1(2) . .
C127 O18 H12W 93.5 . .
C126 O18 H12W 40.0 . .
K1' O18 H12W 153.7 . .
K1 O18 H12W 147.7 . .
C128 O19 C129 110.4(4) . .
C128 O19 K1' 112.4(3) . .
C129 O19 K1' 121.3(3) . .
C128 O19 K1 117.6(3) . .
C129 O19 K1 123.9(3) . .
K1' O19 K1 11.3(2) . .
C131 O20 C130 110.0(3) . .
C131 O20 K1' 110.8(3) . .
C130 O20 K1' 110.8(3) . .
C131 O20 K1 100.9(2) . .
C130 O20 K1 110.6(3) . .
K1' O20 K1 11.41(18) . .
C151 O21 C154 102.0(7) . .
C151 O21 K1 110.6(5) . .
C154 O21 K1 134.4(6) . .
C151 O21 K1' 117.3(5) . .
C154 O21 K1' 125.5(6) . .
K1 O21 K1' 8.96(16) . .
C126 O18' C137 112.4(13) . .
C126 O18' K1' 113.5(7) . .
C137 O18' K1' 105.2(11) . .
C126 O18' K1 119.2(7) . .
C137 O18' K1 111.0(11) . .
K1' O18' K1 13.07(19) . .
C139 O19' C138 97(2) . .
C139 O19' K1' 112.5(18) . .
C138 O19' K1' 105.7(15) . .
C139 O19' K1 108.9(16) . .
C138 O19' K1 99.8(14) . .
K1' O19' K1 7.8(3) . .
C140 O20' C131 121(2) . .
C140 O20' K1' 106(2) . .
C131 O20' K1' 117.3(11) . .
C140 O20' K1 119(2) . .
C131 O20' K1 110.4(11) . .
K1' O20' K1 13.7(2) . .
C164 O21' C161 90.3(8) . .
C164 O21' K1 126.4(6) . .
C161 O21' K1 125.3(7) . .
C164 O21' K1' 118.4(6) . .
C161 O21' K1' 131.7(7) . .
K1 O21' K1' 8.43(17) . .
C1 N1 C20 114.4(2) . .
C1 N1 Ni1 115.22(18) . .
C20 N1 Ni1 129.06(17) . .
C6 N2 C2 122.9(2) . .
C6 N2 Ni1 118.69(18) . .
C2 N2 Ni1 118.37(18) . .
C7 N3 C8 116.2(2) . .
C7 N3 Ni1 115.69(18) . .
C8 N3 Ni1 127.64(18) . .
C32 N4 C50 114.0(2) . .
C32 N4 Ni2 114.54(19) . .
C50 N4 Ni2 131.35(18) . .
C33 N5 C37 121.7(3) . .
C33 N5 Ni2 118.9(2) . .
C37 N5 Ni2 119.3(2) . .
C38 N6 C39 114.2(2) . .
C38 N6 Ni2 115.1(2) . .
C39 N6 Ni2 130.61(19) . .
C61 N7 C79 118.7(2) . .
C61 N7 Ni3 115.63(19) . .
C79 N7 Ni3 125.56(18) . .
C61 N7 Ni3' 111.2(4) . .
C79 N7 Ni3' 127.3(4) . .
Ni3 N7 Ni3' 19.1(4) . .
C66 N8 C62 123.5(4) . .
C66 N8 Ni3 119.4(3) . .
C62 N8 Ni3 117.0(3) . .
C66 N8 Ni3' 118.5(5) . .
C62 N8 Ni3' 115.1(5) . .
Ni3 N8 Ni3' 20.4(4) . .
C62' N8' C66' 123.7(11) . .
C62' N8' Ni3 120.3(9) . .
C66' N8' Ni3 116.0(8) . .
C62' N8' Ni3' 117.7(9) . .
C66' N8' Ni3' 114.4(9) . .
Ni3 N8' Ni3' 20.7(4) . .
C67 N9 C68 117.5(2) . .
C67 N9 Ni3 117.07(18) . .
C68 N9 Ni3 125.30(19) . .
C67 N9 Ni3' 114.2(4) . .
C68 N9 Ni3' 122.8(4) . .
Ni3 N9 Ni3' 19.5(4) . .
O1 C1 N1 129.2(3) . .
O1 C1 C2 120.4(2) . .
N1 C1 C2 110.2(2) . .
N2 C2 C3 120.3(2) . .
N2 C2 C1 112.3(2) . .
C3 C2 C1 127.3(2) . .
C2 C3 C4 118.1(3) . .
C2 C3 H3A 121.0 . .
C4 C3 H3A 121.0 . .
C3 C4 C5 120.8(3) . .
C3 C4 H4A 119.6 . .
C5 C4 H4A 119.6 . .
C4 C5 C6 118.1(3) . .
C4 C5 H5A 120.9 . .
C6 C5 H5A 120.9 . .
N2 C6 C5 119.9(3) . .
N2 C6 C7 112.0(2) . .
C5 C6 C7 128.1(2) . .
O2 C7 N3 128.6(3) . .
O2 C7 C6 121.3(3) . .
N3 C7 C6 110.1(2) . .
C13 C8 C9 119.5(2) . .
C13 C8 N3 121.0(2) . .
C9 C8 N3 119.5(2) . .
C10 C9 C8 121.4(2) . .
C10 C9 H9A 119.3 . .
C8 C9 H9A 119.3 . .
C9 C10 C11 118.0(2) . .
C9 C10 C14 121.9(2) . .
C11 C10 C14 120.0(2) . .
O3 C11 C12 121.0(2) . .
O3 C11 C10 117.1(2) . .
C12 C11 C10 121.8(2) . .
C11 C12 C13 117.9(2) . .
C11 C12 C17 122.5(2) . .
C13 C12 C17 119.6(2) . .
C8 C13 C12 121.2(2) . .
C8 C13 H13A 119.4 . .
C12 C13 H13A 119.4 . .
C41 C14 C70 111.6(2) . .
C41 C14 C10 113.2(2) . .
C70 C14 C10 114.2(2) . .
C41 C14 H14A 105.7 . .
C70 C14 H14A 105.7 . .
C10 C14 H14A 105.7 . .
O3 C15 C16 108.1(3) . .
O3 C15 H15A 110.1 . .
C16 C15 H15A 110.1 . .
O3 C15 H15B 110.1 . .
C16 C15 H15B 110.1 . .
H15A C15 H15B 108.4 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 C19 111.7(2) . .
C12 C17 C18 111.4(2) . .
C19 C17 C18 109.7(2) . .
C12 C17 H17A 108.0 . .
C19 C17 H17A 108.0 . .
C18 C17 H17A 108.0 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C25 C20 C21 119.8(2) . .
C25 C20 N1 121.8(2) . .
C21 C20 N1 117.8(2) . .
C22 C21 C20 120.7(2) . .
C22 C21 H21A 119.6 . .
C20 C21 H21A 119.6 . .
C21 C22 C23 117.9(2) . .
C21 C22 C26 123.3(2) . .
C23 C22 C26 118.6(2) . .
O4 C23 C22 118.0(2) . .
O4 C23 C24 119.4(2) . .
C22 C23 C24 122.7(2) . .
C25 C24 C23 117.3(2) . .
C25 C24 C29 121.9(2) . .
C23 C24 C29 120.8(2) . .
C20 C25 C24 121.1(2) . .
C20 C25 H25A 119.4 . .
C24 C25 H25A 119.4 . .
C52 C26 C22 112.9(2) . .
C52 C26 C81 113.2(2) . .
C22 C26 C81 114.8(2) . .
C52 C26 H26A 104.9 . .
C22 C26 H26A 104.9 . .
C81 C26 H26A 104.9 . .
O4 C27 C28 107.0(3) . .
O4 C27 H27A 110.3 . .
C28 C27 H27A 110.3 . .
O4 C27 H27B 110.3 . .
C28 C27 H27B 110.3 . .
H27A C27 H27B 108.6 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C24 C29 C30 112.0(2) . .
C24 C29 C31 110.8(3) . .
C30 C29 C31 110.9(2) . .
C24 C29 H29A 107.7 . .
C30 C29 H29A 107.7 . .
C31 C29 H29A 107.7 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O5 C32 N4 129.5(3) . .
O5 C32 C33 119.0(3) . .
N4 C32 C33 111.5(3) . .
N5 C33 C34 120.8(3) . .
N5 C33 C32 112.6(2) . .
C34 C33 C32 126.6(3) . .
C33 C34 C35 118.2(3) . .
C33 C34 H34A 120.9 . .
C35 C34 H34A 120.9 . .
C36 C35 C34 119.8(3) . .
C36 C35 H35A 120.1 . .
C34 C35 H35A 120.1 . .
C37 C36 C35 118.7(3) . .
C37 C36 H36A 120.6 . .
C35 C36 H36A 120.6 . .
N5 C37 C36 120.7(3) . .
N5 C37 C38 112.3(3) . .
C36 C37 C38 127.0(3) . .
O6 C38 N6 129.1(3) . .
O6 C38 C37 119.8(3) . .
N6 C38 C37 111.1(3) . .
C40 C39 C44 118.8(3) . .
C40 C39 N6 121.0(3) . .
C44 C39 N6 120.0(3) . .
C39 C40 C41 121.5(3) . .
C39 C40 H40A 119.3 . .
C41 C40 H40A 119.3 . .
C40 C41 C42 118.3(3) . .
C40 C41 C14 121.6(2) . .
C42 C41 C14 120.1(3) . .
O7 C42 C41 118.5(3) . .
O7 C42 C43 119.9(3) . .
C41 C42 C43 121.5(3) . .
C44 C43 C42 117.6(3) . .
C44 C43 C47 120.8(3) . .
C42 C43 C47 121.3(3) . .
C39 C44 C43 122.0(3) . .
C39 C44 H44A 119.0 . .
C43 C44 H44A 119.0 . .
O7 C45 C46 110.3(3) . .
O7 C45 H45A 109.6 . .
C46 C45 H45A 109.6 . .
O7 C45 H45B 109.6 . .
C46 C45 H45B 109.6 . .
H45A C45 H45B 108.1 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 C49 120.2(4) . .
C48 C47 C43 115.0(3) . .
C49 C47 C43 111.0(3) . .
C48 C47 C48' 17.8(4) . .
C49 C47 C48' 108.6(5) . .
C43 C47 C48' 111.9(4) . .
C48 C47 C49' 105.3(5) . .
C49 C47 C49' 23.2(4) . .
C43 C47 C49' 106.9(4) . .
C48' C47 C49' 90.2(6) . .
C48 C47 H47X 102.6 . .
C49 C47 H47X 102.6 . .
C43 C47 H47X 102.6 . .
C48' C47 H47X 119.7 . .
C49' C47 H47X 125.1 . .
C48 C47 H47Y 99.3 . .
C49 C47 H47Y 93.7 . .
C43 C47 H47Y 115.0 . .
C48' C47 H47Y 115.0 . .
C49' C47 H47Y 115.0 . .
H47X C47 H47Y 13.0 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C48' H48D 109.5 . .
C47 C48' H48E 109.5 . .
H48D C48' H48E 109.5 . .
C47 C48' H48F 109.5 . .
H48D C48' H48F 109.5 . .
H48E C48' H48F 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C49' H49D 109.5 . .
C47 C49' H49E 109.5 . .
H49D C49' H49E 109.5 . .
C47 C49' H49F 109.5 . .
H49D C49' H49F 109.5 . .
H49E C49' H49F 109.5 . .
C51 C50 C55 118.8(2) . .
C51 C50 N4 122.6(2) . .
C55 C50 N4 118.5(2) . .
C50 C51 C52 121.3(2) . .
C50 C51 H51A 119.3 . .
C52 C51 H51A 119.3 . .
C53 C52 C51 118.4(2) . .
C53 C52 C26 118.3(2) . .
C51 C52 C26 123.2(2) . .
O8 C53 C52 119.3(2) . .
O8 C53 C54 118.8(2) . .
C52 C53 C54 121.7(3) . .
C55 C54 C53 118.0(2) . .
C55 C54 C58 121.4(3) . .
C53 C54 C58 120.4(3) . .
C54 C55 C50 121.5(3) . .
C54 C55 H55A 119.2 . .
C50 C55 H55A 119.2 . .
O8 C56 C57' 112.8(4) . .
O8 C56 C57 102.3(4) . .
C57' C56 C57 19.7(4) . .
O8 C56 H56X 111.3 . .
C57' C56 H56X 118.9 . .
C57 C56 H56X 111.3 . .
O8 C56 H56Y 111.3 . .
C57' C56 H56Y 91.7 . .
C57 C56 H56Y 111.3 . .
H56X C56 H56Y 109.2 . .
O8 C56 H56Z 109.1 . .
C57' C56 H56Z 109.0 . .
C57 C56 H56Z 98.6 . .
H56X C56 H56Z 14.5 . .
H56Y C56 H56Z 121.9 . .
O8 C56 H56W 109.0 . .
C57' C56 H56W 109.0 . .
C57 C56 H56W 128.7 . .
H56X C56 H56W 93.9 . .
H56Y C56 H56W 18.7 . .
H56Z C56 H56W 107.8 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C57' H57D 109.5 . .
C56 C57' H57E 109.5 . .
H57D C57' H57E 109.5 . .
C56 C57' H57F 109.5 . .
H57D C57' H57F 109.5 . .
H57E C57' H57F 109.5 . .
C60' C58 C59 83.5(9) . .
C60' C58 C54 112.1(9) . .
C59 C58 C54 114.5(3) . .
C60' C58 C60 29.8(8) . .
C59 C58 C60 111.3(3) . .
C54 C58 C60 107.8(3) . .
C60' C58 C59' 109.5(11) . .
C59 C58 C59' 27.0(6) . .
C54 C58 C59' 109.4(6) . .
C60 C58 C59' 134.4(7) . .
C60' C58 H58X 129.0 . .
C59 C58 H58X 107.7 . .
C54 C58 H58X 107.7 . .
C60 C58 H58X 107.7 . .
C59' C58 H58X 85.1 . .
C60' C58 H58Y 108.6 . .
C59 C58 H58Y 126.3 . .
C54 C58 H58Y 108.5 . .
C60 C58 H58Y 83.1 . .
C59' C58 H58Y 108.7 . .
H58X C58 H58Y 26.0 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C58 C59' H59D 109.5 . .
C58 C59' H59E 109.5 . .
H59D C59' H59E 109.5 . .
C58 C59' H59F 109.5 . .
H59D C59' H59F 109.5 . .
H59E C59' H59F 109.5 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C58 C60' H60D 109.5 . .
C58 C60' H60E 109.5 . .
H60D C60' H60E 109.5 . .
C58 C60' H60F 109.5 . .
H60D C60' H60F 109.5 . .
H60E C60' H60F 109.5 . .
O9 C61 O9' 21.1(4) . .
O9 C61 N7 128.8(3) . .
O9' C61 N7 125.0(4) . .
O9 C61 C62' 122.8(5) . .
O9' C61 C62' 119.5(6) . .
N7 C61 C62' 108.2(5) . .
O9 C61 C62 119.2(3) . .
O9' C61 C62 122.0(4) . .
N7 C61 C62 111.2(3) . .
C62' C61 C62 14.4(5) . .
N8 C62 C63 119.4(4) . .
N8 C62 C61 111.6(4) . .
C63 C62 C61 128.9(4) . .
N8' C62' C63' 118.4(11) . .
N8' C62' C61 112.5(9) . .
C63' C62' C61 128.6(10) . .
C64 C63 C62 118.1(4) . .
C64 C63 K1' 68.1(3) . 18_545
C62 C63 K1' 108.1(4) . 18_545
C64 C63 H63A 121.0 . .
C62 C63 H63A 121.0 . .
K1' C63 H63A 93.5 18_545 .
C64' C63' C62' 120.4(11) . .
C64' C63' H63B 119.8 . .
C62' C63' H63B 119.8 . .
C63 C64 C65 121.4(4) . .
C63 C64 K1' 89.0(3) . 18_545
C65 C64 K1' 98.8(3) . 18_545
C63 C64 H64A 119.3 . .
C65 C64 H64A 119.3 . .
K1' C64 H64A 82.1 18_545 .
C63' C64' C65' 119.6(11) . .
C63' C64' H64B 120.2 . .
C65' C64' H64B 120.2 . .
C66 C65 C64 117.8(4) . .
C66 C65 H65A 121.1 . .
C64 C65 H65A 121.1 . .
C64' C65' C66' 117.6(11) . .
C64' C65' H65B 121.2 . .
C66' C65' H65B 121.2 . .
N8 C66 C65 119.7(4) . .
N8 C66 C67 110.3(4) . .
C65 C66 C67 130.0(4) . .
N8' C66' C65' 120.0(11) . .
N8' C66' C67 115.5(9) . .
C65' C66' C67 124.2(10) . .
O10' C67 O10 19.5(4) . .
O10' C67 N9 126.1(4) . .
O10 C67 N9 129.9(3) . .
O10' C67 C66' 124.1(6) . .
O10 C67 C66' 125.0(5) . .
N9 C67 C66' 105.0(5) . .
O10' C67 C66 122.6(4) . .
O10 C67 C66 118.4(3) . .
N9 C67 C66 110.4(3) . .
C66' C67 C66 13.7(5) . .
C73 C68 C69 119.7(3) . .
C73 C68 N9 121.4(3) . .
C69 C68 N9 118.8(3) . .
C68 C69 C70 120.8(3) . .
C68 C69 H69A 119.6 . .
C70 C69 H69A 119.6 . .
C69 C70 C71 118.3(3) . .
C69 C70 C14 120.4(3) . .
C71 C70 C14 120.9(2) . .
O11 C71 C70 117.4(3) . .
O11 C71 C72 120.7(3) . .
C70 C71 C72 121.7(2) . .
C71 C72 C73 117.5(3) . .
C71 C72 C76 123.3(3) . .
C73 C72 C76 119.1(3) . .
C68 C73 C72 121.8(3) . .
C68 C73 H73A 119.1 . .
C72 C73 H73A 119.1 . .
O11 C74 C75 108.0(3) . .
O11 C74 H74A 110.1 . .
C75 C74 H74A 110.1 . .
O11 C74 H74B 110.1 . .
C75 C74 H74B 110.1 . .
H74A C74 H74B 108.4 . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C77 C76 C78' 93.4(6) . .
C77 C76 C72 113.2(3) . .
C78' C76 C72 116.3(6) . .
C77 C76 C78 110.5(4) . .
C78' C76 C78 17.2(5) . .
C72 C76 C78 108.5(3) . .
C77 C76 C77' 15.8(4) . .
C78' C76 C77' 109.1(6) . .
C72 C76 C77' 105.9(4) . .
C78 C76 C77' 126.2(5) . .
C77 C76 H76X 108.2 . .
C78' C76 H76X 116.8 . .
C72 C76 H76X 108.2 . .
C78 C76 H76X 108.2 . .
C77' C76 H76X 98.5 . .
C77 C76 H76Y 116.7 . .
C78' C76 H76Y 108.4 . .
C72 C76 H76Y 108.4 . .
C78 C76 H76Y 98.3 . .
C77' C76 H76Y 108.4 . .
H76X C76 H76Y 10.7 . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C76 C77' H77D 109.5 . .
C76 C77' H77E 109.5 . .
H77D C77' H77E 109.5 . .
C76 C77' H77F 109.5 . .
H77D C77' H77F 109.5 . .
H77E C77' H77F 109.5 . .
C76 C78 H78A 109.5 . .
C76 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C76 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C76 C78' H78D 109.5 . .
C76 C78' H78E 109.5 . .
H78D C78' H78E 109.5 . .
C76 C78' H78F 109.5 . .
H78D C78' H78F 109.5 . .
H78E C78' H78F 109.5 . .
C84 C79 C80 119.5(3) . .
C84 C79 N7 119.8(3) . .
C80 C79 N7 120.7(3) . .
C79 C80 C81 120.8(3) . .
C79 C80 H80A 119.6 . .
C81 C80 H80A 119.6 . .
C80 C81 C82 118.6(2) . .
C80 C81 C26 121.8(2) . .
C82 C81 C26 119.2(2) . .
O12 C82 C83 120.0(3) . .
O12 C82 C81 118.7(2) . .
C83 C82 C81 121.0(3) . .
C84 C83 C82 118.3(3) . .
C84 C83 C87 119.8(3) . .
C82 C83 C87 121.7(3) . .
C79 C84 C83 121.7(3) . .
C79 C84 H84A 119.1 . .
C83 C84 H84A 119.1 . .
O12 C85 C86 109.5(3) . .
O12 C85 H85A 109.8 . .
C86 C85 H85A 109.8 . .
O12 C85 H85B 109.8 . .
C86 C85 H85B 109.8 . .
H85A C85 H85B 108.2 . .
C85 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C85 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C89 C87 C83 112.0(3) . .
C89 C87 C88 111.1(4) . .
C83 C87 C88 109.6(3) . .
C89 C87 H87A 108.0 . .
C83 C87 H87A 108.0 . .
C88 C87 H87A 108.0 . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
O13 C91 C92 105.6(3) . .
O13 C91 C92' 103.7(4) . .
C92 C91 C92' 17.7(4) . .
O13 C91 H91X 110.6 . .
C92 C91 H91X 110.6 . .
C92' C91 H91X 126.3 . .
O13 C91 H91Y 110.6 . .
C92 C91 H91Y 110.6 . .
C92' C91 H91Y 95.6 . .
H91X C91 H91Y 108.7 . .
O13 C91 H91Z 111.0 . .
C92 C91 H91Z 94.3 . .
C92' C91 H91Z 111.0 . .
H91X C91 H91Z 17.5 . .
H91Y C91 H91Z 122.4 . .
O13 C91 H91W 111.0 . .
C92 C91 H91W 124.5 . .
C92' C91 H91W 111.0 . .
H91X C91 H91W 93.8 . .
H91Y C91 H91W 16.7 . .
H91Z C91 H91W 109.0 . .
C91 C92 C93 102.9(4) . .
C91 C92 H92A 111.2 . .
C93 C92 H92A 111.2 . .
C91 C92 H92B 111.2 . .
C93 C92 H92B 111.2 . .
H92A C92 H92B 109.1 . .
C93' C92' C91 101.5(6) . .
C93' C92' H92C 111.5 . .
C91 C92' H92C 111.5 . .
C93' C92' H92D 111.5 . .
C91 C92' H92D 111.5 . .
H92C C92' H92D 109.3 . .
C92 C93 C94 101.6(4) . .
C92 C93 H93A 111.4 . .
C94 C93 H93A 111.4 . .
C92 C93 H93B 111.4 . .
C94 C93 H93B 111.4 . .
H93A C93 H93B 109.3 . .
C92' C93' C94 101.1(5) . .
C92' C93' H93C 111.6 . .
C94 C93' H93C 111.6 . .
C92' C93' H93D 111.6 . .
C94 C93' H93D 111.6 . .
H93C C93' H93D 109.4 . .
O13 C94 C93 102.2(3) . .
O13 C94 C93' 105.6(3) . .
C93 C94 C93' 32.6(3) . .
O13 C94 H94X 111.3 . .
C93 C94 H94X 111.3 . .
C93' C94 H94X 134.2 . .
O13 C94 H94Y 111.3 . .
C93 C94 H94Y 111.3 . .
C93' C94 H94Y 80.3 . .
H94X C94 H94Y 109.2 . .
O13 C94 H94Z 110.7 . .
C93 C94 H94Z 82.3 . .
C93' C94 H94Z 110.6 . .
H94X C94 H94Z 30.4 . .
H94Y C94 H94Z 131.3 . .
O13 C94 H94W 110.6 . .
C93 C94 H94W 137.9 . .
C93' C94 H94W 110.6 . .
H94X C94 H94W 80.8 . .
H94Y C94 H94W 31.9 . .
H94Z C94 H94W 108.7 . .
O14 C101 C102 104.4(3) . .
O14 C101 C112 101.6(5) . .
C102 C101 C112 18.5(5) . .
O14 C101 H10X 110.9 . .
C102 C101 H10X 110.9 . .
C112 C101 H10X 127.6 . .
O14 C101 H10Y 110.9 . .
C102 C101 H10Y 110.9 . .
C112 C101 H10Y 95.6 . .
H10X C101 H10Y 108.9 . .
O14 C101 H10Z 111.5 . .
C102 C101 H10Z 93.8 . .
C112 C101 H10Z 111.5 . .
H10X C101 H10Z 18.1 . .
H10Y C101 H10Z 122.7 . .
O14 C101 H10W 111.5 . .
C102 C101 H10W 125.0 . .
C112 C101 H10W 111.4 . .
H10X C101 H10W 93.8 . .
H10Y C101 H10W 16.9 . .
H10Z C101 H10W 109.3 . .
C103 C102 C101 103.9(4) . .
C103 C102 H10A 111.0 . .
C101 C102 H10A 111.0 . .
C103 C102 H10B 111.0 . .
C101 C102 H10B 111.0 . .
H10A C102 H10B 109.0 . .
C102 C103 C104 101.9(4) . .
C102 C103 H10C 111.4 . .
C104 C103 H10C 111.4 . .
C102 C103 H10D 111.4 . .
C104 C103 H10D 111.4 . .
H10C C103 H10D 109.3 . .
C113 C104 O14 101.5(5) . .
C113 C104 C103 18.2(5) . .
O14 C104 C103 103.1(3) . .
C113 C104 H10U 95.5 . .
O14 C104 H10U 111.1 . .
C103 C104 H10U 111.1 . .
C113 C104 H10V 127.1 . .
O14 C104 H10V 111.1 . .
C103 C104 H10V 111.1 . .
H10U C104 H10V 109.1 . .
C113 C104 H10S 111.5 . .
O14 C104 H10S 111.5 . .
C103 C104 H10S 94.5 . .
H10U C104 H10S 122.6 . .
H10V C104 H10S 17.6 . .
C113 C104 H10T 111.4 . .
O14 C104 H10T 111.4 . .
C103 C104 H10T 125.7 . .
H10U C104 H10T 16.9 . .
H10V C104 H10T 94.1 . .
H10S C104 H10T 109.3 . .
C113 C112 C101 98.8(8) . .
C113 C112 H11A 112.0 . .
C101 C112 H11A 112.0 . .
C113 C112 H11B 112.0 . .
C101 C112 H11B 112.0 . .
H11A C112 H11B 109.7 . .
C112 C113 C104 109.7(9) . .
C112 C113 H11C 109.7 . .
C104 C113 H11C 109.7 . .
C112 C113 H11D 109.7 . .
C104 C113 H11D 109.7 . .
H11C C113 H11D 108.2 . .
O15 C121 C122 108.9(3) . .
O15 C121 H12A 109.9 . .
C122 C121 H12A 109.9 . .
O15 C121 H12B 109.9 . .
C122 C121 H12B 109.9 . .
H12A C121 H12B 108.3 . .
O16 C122 C121 109.6(3) . .
O16 C122 K1 53.38(14) . .
C121 C122 K1 85.36(18) . .
O16 C122 H12C 109.7 . .
C121 C122 H12C 109.7 . .
K1 C122 H12C 75.0 . .
O16 C122 H12D 109.7 . .
C121 C122 H12D 109.7 . .
K1 C122 H12D 161.5 . .
H12C C122 H12D 108.2 . .
O16 C123 C124 109.7(3) . .
O16 C123 H12E 109.7 . .
C124 C123 H12E 109.7 . .
O16 C123 H12F 109.7 . .
C124 C123 H12F 109.7 . .
H12E C123 H12F 108.2 . .
O17 C124 C123 110.0(3) . .
O17 C124 H12G 109.7 . .
C123 C124 H12G 109.7 . .
O17 C124 H12H 109.7 . .
C123 C124 H12H 109.7 . .
H12G C124 H12H 108.2 . .
O17 C125 C126 110.8(3) . .
O17 C125 H12I 109.5 . .
C126 C125 H12I 109.5 . .
O17 C125 H12J 109.5 . .
C126 C125 H12J 109.5 . .
H12I C125 H12J 108.1 . .
O18' C126 C125 126.3(6) . .
O18' C126 O18 52.6(6) . .
C125 C126 O18 103.9(4) . .
O18' C126 K1' 47.5(6) . .
C125 C126 K1' 82.4(3) . .
O18 C126 K1' 40.3(2) . .
O18' C126 H12X 122.3 . .
C125 C126 H12X 111.0 . .
O18 C126 H12X 111.0 . .
K1' C126 H12X 151.3 . .
O18' C126 H12Y 58.7 . .
C125 C126 H12Y 111.0 . .
O18 C126 H12Y 111.0 . .
K1' C126 H12Y 88.0 . .
H12X C126 H12Y 109.0 . .
O18' C126 H12Z 105.8 . .
C125 C126 H12Z 105.8 . .
O18 C126 H12Z 150.3 . .
K1' C126 H12Z 143.0 . .
H12X C126 H12Z 59.9 . .
H12Y C126 H12Z 55.1 . .
O18' C126 H12W 105.7 . .
C125 C126 H12W 105.7 . .
O18 C126 H12W 67.6 . .
K1' C126 H12W 106.1 . .
H12X C126 H12W 46.7 . .
H12Y C126 H12W 142.2 . .
H12Z C126 H12W 106.2 . .
O18 C127 C128 106.4(4) . .
O18 C127 K1' 45.5(3) . .
C128 C127 K1' 78.7(3) . .
O18 C127 H12K 110.4 . .
C128 C127 H12K 110.4 . .
K1' C127 H12K 155.6 . .
O18 C127 H12L 110.4 . .
C128 C127 H12L 110.4 . .
K1' C127 H12L 87.9 . .
H12K C127 H12L 108.6 . .
O19 C128 C127 106.1(4) . .
O19 C128 K1' 45.4(3) . .
C127 C128 K1' 75.0(3) . .
O19 C128 H12M 110.5 . .
C127 C128 H12M 110.5 . .
K1' C128 H12M 154.0 . .
O19 C128 H12N 110.5 . .
C127 C128 H12N 110.5 . .
K1' C128 H12N 91.9 . .
H12M C128 H12N 108.7 . .
O19 C129 C130 109.8(4) . .
O19 C129 H12O 109.7 . .
C130 C129 H12O 109.7 . .
O19 C129 H12P 109.7 . .
C130 C129 H12P 109.7 . .
H12O C129 H12P 108.2 . .
O20 C130 C129 108.6(4) . .
O20 C130 H13B 110.0 . .
C129 C130 H13B 110.0 . .
O20 C130 H13C 110.0 . .
C129 C130 H13C 110.0 . .
H13B C130 H13C 108.4 . .
O20 C131 C132 109.0(3) . .
O20 C131 O20' 23.9(8) . .
C132 C131 O20' 116.8(8) . .
O20 C131 H13X 109.9 . .
C132 C131 H13X 109.9 . .
O20' C131 H13X 122.3 . .
O20 C131 H13Y 109.9 . .
C132 C131 H13Y 109.9 . .
O20' C131 H13Y 86.2 . .
H13X C131 H13Y 108.3 . .
O20 C131 H13Z 131.5 . .
C132 C131 H13Z 107.6 . .
O20' C131 H13Z 109.1 . .
H13X C131 H13Z 85.9 . .
H13Y C131 H13Z 25.7 . .
O20 C131 H13W 90.8 . .
C132 C131 H13W 107.8 . .
O20' C131 H13W 108.0 . .
H13X C131 H13W 22.0 . .
H13Y C131 H13W 127.2 . .
H13Z C131 H13W 107.1 . .
O15 C132 C131 108.5(3) . .
O15 C132 H13D 110.0 . .
C131 C132 H13D 110.0 . .
O15 C132 H13E 110.0 . .
C131 C132 H13E 110.0 . .
H13D C132 H13E 108.4 . .
O18' C137 C138 112.2(18) . .
O18' C137 K1' 52.2(9) . .
C138 C137 K1' 68.9(12) . .
O18' C137 H13F 109.2 . .
C138 C137 H13F 109.2 . .
K1' C137 H13F 152.6 . .
O18' C137 H13G 109.2 . .
C138 C137 H13G 109.2 . .
K1' C137 H13G 98.1 . .
H13F C137 H13G 107.9 . .
C137 C138 O19' 131(2) . .
C137 C138 K1' 87.2(13) . .
O19' C138 K1' 44.4(11) . .
C137 C138 H13H 104.4 . .
O19' C138 H13H 104.4 . .
K1' C138 H13H 127.6 . .
C137 C138 H13K 104.4 . .
O19' C138 H13K 104.4 . .
K1' C138 H13K 120.9 . .
H13H C138 H13K 105.6 . .
O19' C139 C140 110(2) . .
O19' C139 K1' 44.1(13) . .
C140 C139 K1' 75.0(14) . .
O19' C139 K1 50.3(13) . .
C140 C139 K1 74.0(13) . .
K1' C139 K1 8.18(18) . .
O19' C139 H13I 109.6 . .
C140 C139 H13I 109.6 . .
K1' C139 H13I 148.8 . .
K1 C139 H13I 156.9 . .
O19' C139 H13J 109.6 . .
C140 C139 H13J 109.6 . .
K1' C139 H13J 98.5 . .
K1 C139 H13J 91.2 . .
H13I C139 H13J 108.1 . .
O20' C140 C139 118(3) . .
O20' C140 K1' 51.2(17) . .
C139 C140 K1' 77.3(13) . .
O20' C140 K1 42.9(16) . .
C139 C140 K1 81.7(14) . .
K1' C140 K1 9.4(2) . .
O20' C140 H14B 107.8 . .
C139 C140 H14B 107.8 . .
K1' C140 H14B 154.7 . .
K1 C140 H14B 145.5 . .
O20' C140 H14E 107.8 . .
C139 C140 H14E 107.8 . .
K1' C140 H14E 94.2 . .
K1 C140 H14E 100.9 . .
H14B C140 H14E 107.1 . .
C152 C151 O21 110.9(8) . .
C152 C151 H15C 109.4 . .
O21 C151 H15C 109.4 . .
C152 C151 H15D 109.4 . .
O21 C151 H15D 109.4 . .
H15C C151 H15D 108.0 . .
C151 C152 C153 111.6(9) . .
C151 C152 H15E 109.3 . .
C153 C152 H15E 109.3 . .
C151 C152 H15F 109.3 . .
C153 C152 H15F 109.3 . .
H15E C152 H15F 108.0 . .
C152 C153 C154 102.0(11) . .
C152 C153 H15G 111.4 . .
C154 C153 H15G 111.4 . .
C152 C153 H15H 111.4 . .
C154 C153 H15H 111.4 . .
H15G C153 H15H 109.2 . .
C153 C154 O21 109.5(11) . .
C153 C154 H15I 109.8 . .
O21 C154 H15I 109.8 . .
C153 C154 H15J 109.8 . .
O21 C154 H15J 109.8 . .
H15I C154 H15J 108.2 . .
O21' C161 C162 111.3(12) . .
O21' C161 H16D 109.4 . .
C162 C161 H16D 109.4 . .
O21' C161 H16E 109.4 . .
C162 C161 H16E 109.4 . .
H16D C161 H16E 108.0 . .
C163 C162 C161 90.3(15) . .
C163 C162 H16F 113.6 . .
C161 C162 H16F 113.6 . .
C163 C162 H16G 113.6 . .
C161 C162 H16G 113.6 . .
H16F C162 H16G 110.9 . .
C162 C163 C164 104.1(15) . .
C162 C163 H16H 110.9 . .
C164 C163 H16H 110.9 . .
C162 C163 H16I 110.9 . .
C164 C163 H16I 110.9 . .
H16H C163 H16I 109.0 . .
O21' C164 C163 111.5(10) . .
O21' C164 H16J 109.3 . .
C163 C164 H16J 109.3 . .
O21' C164 H16K 109.3 . .
C163 C164 H16K 109.3 . .
H16J C164 H16K 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 1.813(2) .
Ni1 O13 1.8871(18) .
Ni1 N3 1.901(2) .
Ni1 N1 1.904(2) .
Ni2 N5 1.838(2) .
Ni2 N6 1.946(2) .
Ni2 N4 1.953(2) .
Ni2 Cl1 2.1749(8) .
Ni3 Ni3' 0.653(14) .
Ni3 N8' 1.740(10) .
Ni3 N8 1.846(4) .
Ni3 N9 1.875(2) .
Ni3 N7 1.888(2) .
Ni3 O14 1.903(2) .
Ni3' N8 1.848(13) .
Ni3' N8' 1.849(16) .
Ni3' N9 1.952(13) .
Ni3' N7 1.992(13) .
Ni3' O14 2.147(13) .
K1 K1' 0.643(9) .
K1 O20' 2.67(2) .
K1 O15 2.745(2) .
K1 O21' 2.777(5) .
K1 O21 2.785(4) .
K1 O18' 2.838(12) .
K1 O16 2.849(2) .
K1 O18 2.860(4) .
K1 O19' 2.87(3) .
K1 O17 2.884(3) .
K1 O5 2.888(2) .
K1 O19 2.951(3) .
K1' O19' 2.33(3) .
K1' O20' 2.48(2) .
K1' O18 2.559(10) .
K1' O19 2.616(10) .
K1' O18' 2.809(15) .
K1' O15 2.842(10) .
K1' O17 2.876(9) .
K1' O16 2.889(9) .
K1' O20 2.894(10) .
K1' C140 3.06(3) .
K1' C139 3.089(19) .
O1 C1 1.233(3) .
O2 C7 1.229(3) .
O3 C11 1.391(3) .
O3 C15 1.445(4) .
O4 C23 1.392(3) .
O4 C27 1.445(3) .
O5 C32 1.242(4) .
O6 C38 1.235(4) .
O7 C42 1.393(4) .
O7 C45 1.458(4) .
O8 C53 1.389(3) .
O8 C56 1.436(4) .
O9 C61 1.250(4) .
O9' C61 1.273(8) .
O10 C67 1.257(5) .
O10' C67 1.185(7) .
O11 C71 1.391(3) .
O11 C74 1.445(4) .
O12 C82 1.389(3) .
O12 C85 1.445(4) .
O13 C91 1.451(3) .
O13 C94 1.459(3) .
O14 C104 1.450(3) .
O14 C101 1.457(4) .
O15 C132 1.406(4) .
O15 C121 1.429(4) .
O16 C122 1.426(4) .
O16 C123 1.428(4) .
O17 C124 1.398(5) .
O17 C125 1.423(4) .
O18 C127 1.421(6) .
O18 C126 1.469(5) .
O18 H12W 1.4254 .
O19 C128 1.387(6) .
O19 C129 1.453(6) .
O20 C131 1.368(5) .
O20 C130 1.440(6) .
O21 C151 1.427(11) .
O21 C154 1.527(14) .
O18' C126 1.243(12) .
O18' C137 1.37(2) .
O19' C139 1.33(3) .
O19' C138 1.66(3) .
O20' C140 1.21(3) .
O20' C131 1.72(2) .
O21' C164 1.463(13) .
O21' C161 1.535(16) .
N1 C1 1.362(3) .
N1 C20 1.431(3) .
N2 C6 1.330(3) .
N2 C2 1.334(3) .
N3 C7 1.355(4) .
N3 C8 1.435(3) .
N4 C32 1.352(4) .
N4 C50 1.438(3) .
N5 C33 1.327(4) .
N5 C37 1.332(4) .
N6 C38 1.359(4) .
N6 C39 1.433(4) .
N7 C61 1.342(4) .
N7 C79 1.430(4) .
N8 C66 1.330(7) .
N8 C62 1.337(6) .
N8' C62' 1.309(15) .
N8' C66' 1.339(16) .
N9 C67 1.357(4) .
N9 C68 1.426(3) .
C1 C2 1.500(4) .
C2 C3 1.386(4) .
C3 C4 1.388(4) .
C3 H3A 0.9500 .
C4 C5 1.389(4) .
C4 H4A 0.9500 .
C5 C6 1.396(4) .
C5 H5A 0.9500 .
C6 C7 1.500(4) .
C8 C13 1.385(4) .
C8 C9 1.394(4) .
C9 C10 1.390(4) .
C9 H9A 0.9500 .
C10 C11 1.411(4) .
C10 C14 1.536(4) .
C11 C12 1.397(4) .
C12 C13 1.406(4) .
C12 C17 1.521(4) .
C13 H13A 0.9500 .
C14 C41 1.519(4) .
C14 C70 1.533(4) .
C14 H14A 1.0000 .
C15 C16 1.504(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.532(4) .
C17 C18 1.534(4) .
C17 H17A 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C25 1.386(4) .
C20 C21 1.396(4) .
C21 C22 1.387(4) .
C21 H21A 0.9500 .
C22 C23 1.397(4) .
C22 C26 1.528(3) .
C23 C24 1.399(4) .
C24 C25 1.396(4) .
C24 C29 1.518(4) .
C25 H25A 0.9500 .
C26 C52 1.528(4) .
C26 C81 1.529(4) .
C26 H26A 1.0000 .
C27 C28 1.505(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.533(4) .
C29 C31 1.535(4) .
C29 H29A 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.491(4) .
C33 C34 1.383(4) .
C34 C35 1.396(5) .
C34 H34A 0.9500 .
C35 C36 1.381(5) .
C35 H35A 0.9500 .
C36 C37 1.379(5) .
C36 H36A 0.9500 .
C37 C38 1.492(5) .
C39 C40 1.387(4) .
C39 C44 1.389(4) .
C40 C41 1.395(4) .
C40 H40A 0.9500 .
C41 C42 1.400(4) .
C42 C43 1.402(4) .
C43 C44 1.399(4) .
C43 C47 1.529(4) .
C44 H44A 0.9500 .
C45 C46 1.472(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.482(7) .
C47 C49 1.484(7) .
C47 C48' 1.572(10) .
C47 C49' 1.675(11) .
C47 H47X 1.0000 .
C47 H47Y 0.9999 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C48' H48D 0.9800 .
C48' H48E 0.9800 .
C48' H48F 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C49' H49D 0.9800 .
C49' H49E 0.9800 .
C49' H49F 0.9800 .
C50 C51 1.383(4) .
C50 C55 1.403(4) .
C51 C52 1.398(4) .
C51 H51A 0.9500 .
C52 C53 1.397(4) .
C53 C54 1.398(4) .
C54 C55 1.391(4) .
C54 C58 1.527(4) .
C55 H55A 0.9500 .
C56 C57' 1.457(8) .
C56 C57 1.601(8) .
C56 H56X 0.9900 .
C56 H56Y 0.9900 .
C56 H56Z 0.9897 .
C56 H56W 0.9901 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C57' H57D 0.9800 .
C57' H57E 0.9800 .
C57' H57F 0.9800 .
C58 C60' 1.46(2) .
C58 C59 1.520(5) .
C58 C60 1.540(5) .
C58 C59' 1.559(16) .
C58 H58X 1.0000 .
C58 H58Y 1.0003 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C59' H59D 0.9800 .
C59' H59E 0.9800 .
C59' H59F 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C60' H60D 0.9800 .
C60' H60E 0.9800 .
C60' H60F 0.9800 .
C61 C62' 1.443(12) .
C61 C62 1.534(6) .
C62 C63 1.385(6) .
C62' C63' 1.400(16) .
C63 C64 1.378(6) .
C63 K1' 3.535(11) 18_545
C63 H63A 0.9500 .
C63' C64' 1.370(15) .
C63' H63B 0.9500 .
C64 C65 1.391(6) .
C64 K1' 3.280(11) 18_545
C64 H64A 0.9500 .
C64' C65' 1.395(16) .
C64' H64B 0.9500 .
C65 C66 1.380(6) .
C65 H65A 0.9500 .
C65' C66' 1.397(16) .
C65' H65B 0.9500 .
C66 C67 1.520(6) .
C66' C67 1.516(12) .
C68 C73 1.373(4) .
C68 C69 1.390(4) .
C69 C70 1.396(4) .
C69 H69A 0.9500 .
C70 C71 1.400(4) .
C71 C72 1.401(4) .
C72 C73 1.401(4) .
C72 C76 1.517(4) .
C73 H73A 0.9500 .
C74 C75 1.516(5) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 C77 1.458(6) .
C76 C78' 1.492(13) .
C76 C78 1.569(7) .
C76 C77' 1.698(10) .
C76 H76X 1.0000 .
C76 H76Y 1.0000 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C77' H77D 0.9800 .
C77' H77E 0.9800 .
C77' H77F 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C78' H78D 0.9800 .
C78' H78E 0.9800 .
C78' H78F 0.9800 .
C79 C84 1.384(4) .
C79 C80 1.391(4) .
C80 C81 1.396(4) .
C80 H80A 0.9500 .
C81 C82 1.407(4) .
C82 C83 1.404(4) .
C83 C84 1.388(4) .
C83 C87 1.531(4) .
C84 H84A 0.9500 .
C85 C86 1.486(5) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 C89 1.517(6) .
C87 C88 1.545(6) .
C87 H87A 1.0000 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C91 C92 1.473(6) .
C91 C92' 1.594(9) .
C91 H91X 0.9900 .
C91 H91Y 0.9900 .
C91 H91Z 0.9899 .
C91 H91W 0.9900 .
C92 C93 1.525(8) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C92' C93' 1.528(11) .
C92' H92C 0.9900 .
C92' H92D 0.9900 .
C93 C94 1.535(6) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C93' C94 1.541(7) .
C93' H93C 0.9900 .
C93' H93D 0.9900 .
C94 H94X 0.9900 .
C94 H94Y 0.9900 .
C94 H94Z 0.9902 .
C94 H94W 0.9900 .
C101 C102 1.518(7) .
C101 C112 1.550(12) .
C101 H10X 0.9900 .
C101 H10Y 0.9900 .
C101 H10Z 0.9903 .
C101 H10W 0.9900 .
C102 C103 1.514(8) .
C102 H10A 0.9900 .
C102 H10B 0.9900 .
C103 C104 1.529(6) .
C103 H10C 0.9900 .
C103 H10D 0.9900 .
C104 C113 1.447(11) .
C104 H10U 0.9900 .
C104 H10V 0.9900 .
C104 H10S 0.9899 .
C104 H10T 0.9898 .
C112 C113 1.435(16) .
C112 H11A 0.9900 .
C112 H11B 0.9900 .
C113 H11C 0.9900 .
C113 H11D 0.9900 .
C121 C122 1.479(5) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
C122 H12C 0.9900 .
C122 H12D 0.9900 .
C123 C124 1.493(5) .
C123 H12E 0.9900 .
C123 H12F 0.9900 .
C124 H12G 0.9900 .
C124 H12H 0.9900 .
C125 C126 1.451(6) .
C125 H12I 0.9900 .
C125 H12J 0.9900 .
C126 H12X 0.9900 .
C126 H12Y 0.9900 .
C126 H12Z 0.9904 .
C126 H12W 0.9900 .
C127 C128 1.537(7) .
C127 H12K 0.9900 .
C127 H12L 0.9900 .
C128 H12M 0.9900 .
C128 H12N 0.9900 .
C129 C130 1.468(7) .
C129 H12O 0.9900 .
C129 H12P 0.9900 .
C130 H13B 0.9900 .
C130 H13C 0.9900 .
C131 C132 1.460(5) .
C131 H13X 0.9900 .
C131 H13Y 0.9900 .
C131 H13Z 0.9896 .
C131 H13W 0.9900 .
C132 H13D 0.9900 .
C132 H13E 0.9900 .
C137 C138 1.40(3) .
C137 H13F 0.9900 .
C137 H13G 0.9900 .
C138 H13H 0.9900 .
C138 H13K 0.9900 .
C139 C140 1.47(3) .
C139 H13I 0.9900 .
C139 H13J 0.9900 .
C140 H14B 0.9900 .
C140 H14E 0.9900 .
C151 C152 1.392(13) .
C151 H15C 0.9900 .
C151 H15D 0.9900 .
C152 C153 1.466(17) .
C152 H15E 0.9900 .
C152 H15F 0.9900 .
C153 C154 1.466(18) .
C153 H15G 0.9900 .
C153 H15H 0.9900 .
C154 H15I 0.9900 .
C154 H15J 0.9900 .
C161 C162 1.58(2) .
C161 H16D 0.9900 .
C161 H16E 0.9900 .
C162 C163 1.31(2) .
C162 H16F 0.9900 .
C162 H16G 0.9900 .
C163 C164 1.603(19) .
C163 H16H 0.9900 .
C163 H16I 0.9900 .
C164 H16J 0.9900 .
C164 H16K 0.9900 .
