#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:31:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180185 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/81/7108156.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_7108156
loop_
_publ_author_name
'Bettina Horn'
'Christian Limberg'
'Christian Herwig'
'Michael Feist'
'Stefan Mebs'
_publ_section_title
;
 CO oxidation at nickel centres by N2O or O2 to yield a novel hexanuclear
 carbonate
;
_journal_name_full               Chem.Commun.
_journal_page_first              8243
_journal_paper_doi               10.1039/c2cc33846g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C216 H318 K6 N12 Ni6 O18, 5(C6 H14)'
_chemical_formula_sum            'C246 H388 K6 N12 Ni6 O18'
_chemical_formula_weight         4388.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.165(3)
_cell_length_b                   21.255(4)
_cell_length_c                   41.304(8)
_cell_measurement_reflns_used    140596
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      3.11
_cell_volume                     14125(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        XPREP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      ' 724 frames, detector distance = 120 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            139094
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.11
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.8705
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XPREP '
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4748
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;

;
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1514
_refine_ls_number_reflns         25957
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1338P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2155
_reflns_number_gt                17566
_reflns_number_total             25957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33846g.txt
_cod_data_source_block           c:2012_bh66
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7108156
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.8778(4) 0.0857(3) 0.37006(14) 0.0620(15) Uani 1 1 d . . .
H1A H 0.9224 0.1078 0.3832 0.093 Uiso 1 1 calc R . .
H1B H 0.8970 0.0436 0.3646 0.093 Uiso 1 1 calc R . .
H1C H 0.8292 0.0819 0.3824 0.093 Uiso 1 1 calc R . .
C2 C 0.8237(4) 0.1878(3) 0.34579(15) 0.0612(14) Uani 1 1 d . . .
H2A H 0.8680 0.2111 0.3585 0.092 Uiso 1 1 calc R . .
H2B H 0.7752 0.1849 0.3582 0.092 Uiso 1 1 calc R . .
H2C H 0.8082 0.2098 0.3253 0.092 Uiso 1 1 calc R . .
C3 C 1.0743(4) -0.0117(3) 0.25368(14) 0.0632(15) Uani 1 1 d . . .
H3A H 1.1284 0.0095 0.2564 0.095 Uiso 1 1 calc R . .
H3B H 1.0737 -0.0423 0.2359 0.095 Uiso 1 1 calc R . .
H3C H 1.0647 -0.0335 0.2739 0.095 Uiso 1 1 calc R . .
C4 C 1.0187(5) 0.0719(4) 0.21463(15) 0.084(2) Uani 1 1 d . . .
H4A H 0.9733 0.1020 0.2098 0.127 Uiso 1 1 calc R . .
H4B H 1.0192 0.0419 0.1966 0.127 Uiso 1 1 calc R . .
H4C H 1.0718 0.0945 0.2173 0.127 Uiso 1 1 calc R . .
C5 C 0.8327(3) 0.1633(2) 0.24888(15) 0.0570(14) Uani 1 1 d . . .
H5A H 0.8093 0.1981 0.2353 0.085 Uiso 1 1 calc R . .
H5B H 0.8852 0.1497 0.2411 0.085 Uiso 1 1 calc R . .
H5C H 0.8427 0.1774 0.2715 0.085 Uiso 1 1 calc R . .
C6 C 0.7581(4) 0.0880(3) 0.21057(15) 0.0711(18) Uani 1 1 d . . .
H6A H 0.7393 0.1244 0.1972 0.107 Uiso 1 1 calc R . .
H6B H 0.7162 0.0547 0.2079 0.107 Uiso 1 1 calc R . .
H6C H 0.8107 0.0725 0.2037 0.107 Uiso 1 1 calc R . .
C7 C 0.6897(4) 0.1347(3) 0.25778(19) 0.0695(18) Uani 1 1 d . . .
H7A H 0.6974 0.1441 0.2811 0.104 Uiso 1 1 calc R . .
H7B H 0.6451 0.1036 0.2536 0.104 Uiso 1 1 calc R . .
H7C H 0.6747 0.1733 0.2456 0.104 Uiso 1 1 calc R . .
C8 C 0.6271(3) -0.0973(3) 0.23301(13) 0.0544(13) Uani 1 1 d . . .
H8A H 0.6722 -0.1203 0.2240 0.082 Uiso 1 1 calc R . .
H8B H 0.6233 -0.0548 0.2238 0.082 Uiso 1 1 calc R . .
H8C H 0.5745 -0.1195 0.2276 0.082 Uiso 1 1 calc R . .
C9 C 0.6338(3) -0.1601(2) 0.28254(14) 0.0496(12) Uani 1 1 d . . .
H9A H 0.5782 -0.1754 0.2748 0.074 Uiso 1 1 calc R . .
H9B H 0.6402 -0.1600 0.3064 0.074 Uiso 1 1 calc R . .
H9C H 0.6758 -0.1877 0.2745 0.074 Uiso 1 1 calc R . .
C10 C 0.5765(3) -0.0533(3) 0.28368(15) 0.0549(13) Uani 1 1 d . . .
H10A H 0.5760 -0.0110 0.2742 0.082 Uiso 1 1 calc R . .
H10B H 0.5875 -0.0503 0.3074 0.082 Uiso 1 1 calc R . .
H10C H 0.5224 -0.0733 0.2781 0.082 Uiso 1 1 calc R . .
C11 C 0.7971(3) -0.0726(3) 0.38970(12) 0.0514(12) Uani 1 1 d . . .
H11A H 0.8084 -0.1067 0.4055 0.077 Uiso 1 1 calc R . .
H11B H 0.7742 -0.0364 0.4005 0.077 Uiso 1 1 calc R . .
H11C H 0.8488 -0.0604 0.3809 0.077 Uiso 1 1 calc R . .
C12 C 0.6516(3) -0.1127(3) 0.37464(13) 0.0569(13) Uani 1 1 d . . .
H12A H 0.6137 -0.1296 0.3568 0.085 Uiso 1 1 calc R . .
H12B H 0.6268 -0.0752 0.3835 0.085 Uiso 1 1 calc R . .
H12C H 0.6612 -0.1445 0.3918 0.085 Uiso 1 1 calc R . .
C13 C 0.9647(3) -0.1975(3) 0.26739(13) 0.0574(14) Uani 1 1 d . . .
H13A H 0.9736 -0.2429 0.2704 0.086 Uiso 1 1 calc R . .
H13B H 0.9927 -0.1748 0.2860 0.086 Uiso 1 1 calc R . .
H13C H 0.9875 -0.1840 0.2474 0.086 Uiso 1 1 calc R . .
C14 C 0.8252(4) -0.2236(3) 0.23938(15) 0.0681(17) Uani 1 1 d . . .
H14A H 0.8316 -0.2680 0.2456 0.102 Uiso 1 1 calc R . .
H14B H 0.8478 -0.2169 0.2185 0.102 Uiso 1 1 calc R . .
H14C H 0.7662 -0.2123 0.2374 0.102 Uiso 1 1 calc R . .
C15 C 1.2551(4) 0.2489(3) 0.35867(14) 0.0600(14) Uani 1 1 d . . .
H15A H 1.2196 0.2490 0.3380 0.090 Uiso 1 1 calc R . .
H15B H 1.2627 0.2922 0.3666 0.090 Uiso 1 1 calc R . .
H15C H 1.2288 0.2238 0.3747 0.090 Uiso 1 1 calc R . .
C16 C 1.3800(4) 0.2578(3) 0.32754(19) 0.081(2) Uani 1 1 d . . .
H16A H 1.3456 0.2550 0.3067 0.122 Uiso 1 1 calc R . .
H16B H 1.4351 0.2401 0.3252 0.122 Uiso 1 1 calc R . .
H16C H 1.3857 0.3020 0.3341 0.122 Uiso 1 1 calc R . .
C17 C 1.3282(4) -0.0285(3) 0.40810(15) 0.0604(15) Uani 1 1 d . . .
H17A H 1.3086 0.0088 0.4190 0.091 Uiso 1 1 calc R . .
H17B H 1.3548 -0.0576 0.4244 0.091 Uiso 1 1 calc R . .
H17C H 1.2810 -0.0495 0.3959 0.091 Uiso 1 1 calc R . .
C18 C 1.4237(4) -0.0666(3) 0.36805(17) 0.0644(16) Uani 1 1 d . . .
H18A H 1.3771 -0.0885 0.3560 0.097 Uiso 1 1 calc R . .
H18B H 1.4509 -0.0948 0.3846 0.097 Uiso 1 1 calc R . .
H18C H 1.4638 -0.0536 0.3530 0.097 Uiso 1 1 calc R . .
C19 C 1.5244(3) 0.0999(3) 0.34333(12) 0.0544(13) Uani 1 1 d . . .
H19A H 1.5718 0.0981 0.3302 0.082 Uiso 1 1 calc R . .
H19B H 1.4820 0.1283 0.3330 0.082 Uiso 1 1 calc R . .
H19C H 1.5008 0.0577 0.3450 0.082 Uiso 1 1 calc R . .
C20 C 1.5910(3) 0.1900(3) 0.37256(14) 0.0535(13) Uani 1 1 d . . .
H20A H 1.6223 0.2039 0.3928 0.080 Uiso 1 1 calc R . .
H20B H 1.5461 0.2199 0.3664 0.080 Uiso 1 1 calc R . .
H20C H 1.6283 0.1880 0.3553 0.080 Uiso 1 1 calc R . .
C21 C 1.6214(3) 0.0785(2) 0.39093(12) 0.0482(12) Uani 1 1 d . . .
H21A H 1.5969 0.0369 0.3936 0.072 Uiso 1 1 calc R . .
H21B H 1.6466 0.0937 0.4120 0.072 Uiso 1 1 calc R . .
H21C H 1.6642 0.0756 0.3757 0.072 Uiso 1 1 calc R . .
C22 C 1.6112(3) 0.1344(3) 0.49862(13) 0.0565(14) Uani 1 1 d . . .
H22A H 1.6370 0.1222 0.4791 0.085 Uiso 1 1 calc R . .
H22B H 1.5803 0.0987 0.5063 0.085 Uiso 1 1 calc R . .
H22C H 1.6545 0.1472 0.5156 0.085 Uiso 1 1 calc R . .
C23 C 1.6001(3) 0.2467(3) 0.47967(14) 0.0586(14) Uani 1 1 d . . .
H23A H 1.5620 0.2820 0.4746 0.088 Uiso 1 1 calc R . .
H23B H 1.6272 0.2355 0.4603 0.088 Uiso 1 1 calc R . .
H23C H 1.6423 0.2588 0.4972 0.088 Uiso 1 1 calc R . .
C24 C 1.5191(3) 0.2095(3) 0.52286(13) 0.0559(14) Uani 1 1 d . . .
H24A H 1.5663 0.2200 0.5387 0.084 Uiso 1 1 calc R . .
H24B H 1.4876 0.1747 0.5312 0.084 Uiso 1 1 calc R . .
H24C H 1.4828 0.2464 0.5193 0.084 Uiso 1 1 calc R . .
C25 C 1.2942(4) 0.3104(3) 0.44279(17) 0.0735(17) Uani 1 1 d . . .
H25A H 1.2848 0.2727 0.4293 0.110 Uiso 1 1 calc R . .
H25B H 1.3105 0.3454 0.4293 0.110 Uiso 1 1 calc R . .
H25C H 1.2430 0.3213 0.4524 0.110 Uiso 1 1 calc R . .
C26 C 1.3875(6) 0.3596(3) 0.4879(2) 0.106(3) Uani 1 1 d . . .
H26A H 1.3388 0.3766 0.4974 0.159 Uiso 1 1 calc R . .
H26B H 1.4067 0.3901 0.4725 0.159 Uiso 1 1 calc R . .
H26C H 1.4320 0.3516 0.5053 0.159 Uiso 1 1 calc R . .
C27 C 1.2815(4) 0.0275(3) 0.49850(16) 0.0695(17) Uani 1 1 d . . .
H27A H 1.2459 0.0310 0.5163 0.104 Uiso 1 1 calc R . .
H27B H 1.2982 -0.0165 0.4962 0.104 Uiso 1 1 calc R . .
H27C H 1.2509 0.0417 0.4782 0.104 Uiso 1 1 calc R . .
C28 C 1.4121(4) 0.0422(3) 0.53619(14) 0.0648(15) Uani 1 1 d . . .
H28A H 1.4630 0.0672 0.5403 0.097 Uiso 1 1 calc R . .
H28B H 1.4267 -0.0017 0.5323 0.097 Uiso 1 1 calc R . .
H28C H 1.3801 0.0446 0.5552 0.097 Uiso 1 1 calc R . .
C29 C 0.8787(5) 0.1500(3) 0.47786(19) 0.084(2) Uani 1 1 d . . .
H29A H 0.8315 0.1242 0.4830 0.126 Uiso 1 1 calc R . .
H29B H 0.9138 0.1595 0.4980 0.126 Uiso 1 1 calc R . .
H29C H 0.9112 0.1271 0.4629 0.126 Uiso 1 1 calc R . .
C30 C 0.7858(3) 0.1957(3) 0.43286(15) 0.0643(16) Uani 1 1 d . . .
H30A H 0.8128 0.1687 0.4178 0.097 Uiso 1 1 calc R . .
H30B H 0.7673 0.2347 0.4218 0.097 Uiso 1 1 calc R . .
H30C H 0.7376 0.1736 0.4402 0.097 Uiso 1 1 calc R . .
C31 C 1.1128(4) 0.3842(3) 0.50577(15) 0.0707(17) Uani 1 1 d . . .
H31A H 1.1020 0.3459 0.5179 0.106 Uiso 1 1 calc R . .
H31B H 1.1248 0.4190 0.5210 0.106 Uiso 1 1 calc R . .
H31C H 1.1606 0.3773 0.4933 0.106 Uiso 1 1 calc R . .
C32 C 1.0553(4) 0.4584(3) 0.46284(17) 0.0758(19) Uani 1 1 d . . .
H32A H 1.0961 0.4478 0.4476 0.114 Uiso 1 1 calc R . .
H32B H 1.0776 0.4918 0.4775 0.114 Uiso 1 1 calc R . .
H32C H 1.0038 0.4730 0.4506 0.114 Uiso 1 1 calc R . .
C33 C 0.8349(5) 0.3794(4) 0.42274(17) 0.054(2) Uani 0.741(8) 1 d PU A 1
H33A H 0.8340 0.3337 0.4198 0.082 Uiso 0.741(8) 1 calc PR A 1
H33B H 0.8927 0.3941 0.4257 0.082 Uiso 0.741(8) 1 calc PR A 1
H33C H 0.8061 0.3997 0.4035 0.082 Uiso 0.741(8) 1 calc PR A 1
C35 C 0.6997(4) 0.3759(3) 0.44490(18) 0.0520(19) Uani 0.741(8) 1 d PU A 1
H35A H 0.6814 0.3897 0.4227 0.078 Uiso 0.741(8) 1 calc PR A 1
H35B H 0.6638 0.3947 0.4601 0.078 Uiso 0.741(8) 1 calc PR A 1
H35C H 0.6965 0.3300 0.4462 0.078 Uiso 0.741(8) 1 calc PR A 1
C37 C 0.7944(5) 0.4679(3) 0.45615(19) 0.058(2) Uani 0.741(8) 1 d PU A 1
H37A H 0.7763 0.4863 0.4349 0.086 Uiso 0.741(8) 1 calc PR A 1
H37B H 0.8519 0.4806 0.4628 0.086 Uiso 0.741(8) 1 calc PR A 1
H37C H 0.7582 0.4828 0.4723 0.086 Uiso 0.741(8) 1 calc PR A 1
C34 C 0.7608(13) 0.3510(10) 0.4314(5) 0.051(5) Uani 0.259(8) 1 d PU A 2
H34A H 0.7396 0.3711 0.4109 0.076 Uiso 0.259(8) 1 calc PR A 2
H34B H 0.7161 0.3270 0.4401 0.076 Uiso 0.259(8) 1 calc PR A 2
H34C H 0.8065 0.3225 0.4275 0.076 Uiso 0.259(8) 1 calc PR A 2
C36 C 0.7143(16) 0.4498(12) 0.4596(7) 0.071(7) Uani 0.259(8) 1 d PU A 2
H36A H 0.6925 0.4674 0.4385 0.106 Uiso 0.259(8) 1 calc PR A 2
H36B H 0.7374 0.4837 0.4738 0.106 Uiso 0.259(8) 1 calc PR A 2
H36C H 0.6693 0.4288 0.4697 0.106 Uiso 0.259(8) 1 calc PR A 2
C38 C 0.8592(15) 0.4416(11) 0.4417(6) 0.062(6) Uani 0.259(8) 1 d PU A 2
H38A H 0.8987 0.4163 0.4307 0.094 Uiso 0.259(8) 1 calc PR A 2
H38B H 0.8886 0.4631 0.4604 0.094 Uiso 0.259(8) 1 calc PR A 2
H38C H 0.8331 0.4728 0.4265 0.094 Uiso 0.259(8) 1 calc PR A 2
C39 C 0.6364(3) 0.3806(3) 0.55350(15) 0.0587(14) Uani 1 1 d . . .
H39A H 0.6345 0.3347 0.5555 0.088 Uiso 1 1 calc R . .
H39B H 0.6252 0.3924 0.5306 0.088 Uiso 1 1 calc R . .
H39C H 0.5943 0.3995 0.5660 0.088 Uiso 1 1 calc R . .
C40 C 0.7284(4) 0.4769(2) 0.56124(16) 0.0595(14) Uani 1 1 d . . .
H40A H 0.7168 0.4865 0.5380 0.089 Uiso 1 1 calc R . .
H40B H 0.7844 0.4915 0.5689 0.089 Uiso 1 1 calc R . .
H40C H 0.6877 0.4984 0.5735 0.089 Uiso 1 1 calc R . .
C41 C 0.7301(4) 0.3947(3) 0.60347(14) 0.0547(13) Uani 1 1 d . . .
H41A H 0.6847 0.4169 0.6127 0.082 Uiso 1 1 calc R . .
H41B H 0.7835 0.4114 0.6130 0.082 Uiso 1 1 calc R . .
H41C H 0.7268 0.3497 0.6083 0.082 Uiso 1 1 calc R . .
C42 C 0.6922(3) 0.2080(3) 0.59868(15) 0.0559(13) Uani 1 1 d . . .
H42A H 0.7085 0.1828 0.6181 0.084 Uiso 1 1 calc R . .
H42B H 0.6538 0.1838 0.5837 0.084 Uiso 1 1 calc R . .
H42C H 0.6649 0.2467 0.6050 0.084 Uiso 1 1 calc R . .
C43 C 0.8122(3) 0.1641(2) 0.57183(13) 0.0511(12) Uani 1 1 d . . .
H43A H 0.8329 0.1404 0.5913 0.077 Uiso 1 1 calc R . .
H43B H 0.8588 0.1752 0.5594 0.077 Uiso 1 1 calc R . .
H43C H 0.7723 0.1383 0.5583 0.077 Uiso 1 1 calc R . .
C44 C 0.9649(4) 0.4673(3) 0.61760(14) 0.0574(14) Uani 1 1 d . . .
H44A H 0.9058 0.4766 0.6185 0.086 Uiso 1 1 calc R . .
H44B H 0.9917 0.5026 0.6075 0.086 Uiso 1 1 calc R . .
H44C H 0.9915 0.4608 0.6397 0.086 Uiso 1 1 calc R . .
C45 C 1.0660(4) 0.3929(3) 0.59650(17) 0.0620(15) Uani 1 1 d . . .
H45A H 1.0923 0.3877 0.6187 0.093 Uiso 1 1 calc R . .
H45B H 1.0929 0.4275 0.5859 0.093 Uiso 1 1 calc R . .
H45C H 1.0720 0.3539 0.5842 0.093 Uiso 1 1 calc R . .
C46 C 0.8539(3) 0.1227(2) 0.33879(13) 0.0507(12) Uani 1 1 d . . .
H46 H 0.8072 0.0999 0.3262 0.061 Uiso 1 1 calc R . .
C47 C 1.0061(3) 0.0368(3) 0.24575(11) 0.0502(12) Uani 1 1 d . . .
H47 H 0.9522 0.0136 0.2421 0.060 Uiso 1 1 calc R . .
C48 C 0.7341(3) -0.0953(2) 0.36192(12) 0.0459(11) Uani 1 1 d . . .
H48 H 0.7233 -0.0595 0.3464 0.055 Uiso 1 1 calc R . .
C49 C 0.8713(3) -0.1833(2) 0.26486(11) 0.0469(12) Uani 1 1 d . . .
H49 H 0.8634 -0.1384 0.2579 0.056 Uiso 1 1 calc R . .
C50 C 1.3388(3) 0.2208(3) 0.35347(14) 0.0584(15) Uani 1 1 d . . .
H50 H 1.3751 0.2252 0.3744 0.070 Uiso 1 1 calc R . .
C51 C 1.3913(3) -0.0087(2) 0.38457(13) 0.0462(11) Uani 1 1 d . . .
H51 H 1.4396 0.0109 0.3979 0.055 Uiso 1 1 calc R . .
C52 C 1.3637(4) 0.2975(3) 0.46995(16) 0.0639(15) Uani 1 1 d . . .
H52 H 1.4135 0.2821 0.4597 0.077 Uiso 1 1 calc R . .
C53 C 1.3591(3) 0.0684(3) 0.50600(12) 0.0513(12) Uani 1 1 d . . .
H53 H 1.3931 0.0652 0.4871 0.062 Uiso 1 1 calc R . .
C54 C 0.8470(3) 0.2110(3) 0.46206(13) 0.0551(13) Uani 1 1 d . . .
H54 H 0.8165 0.2346 0.4782 0.066 Uiso 1 1 calc R . .
C55 C 1.0371(3) 0.4001(2) 0.48269(13) 0.0508(12) Uani 1 1 d . . .
H55 H 0.9913 0.4114 0.4963 0.061 Uiso 1 1 calc R . .
C56 C 0.7688(3) 0.2248(2) 0.58205(12) 0.0453(11) Uani 1 1 d . . .
H56 H 0.7506 0.2493 0.5619 0.054 Uiso 1 1 calc R . .
C57 C 0.9739(3) 0.4077(2) 0.59752(12) 0.0470(11) Uani 1 1 d . . .
H57 H 0.9492 0.4160 0.5748 0.056 Uiso 1 1 calc R . .
C58 C 0.9933(3) 0.1635(2) 0.32639(13) 0.0465(11) Uani 1 1 d . . .
H58 H 0.9917 0.1911 0.3444 0.056 Uiso 1 1 calc R . .
C59 C 1.0617(3) 0.1636(3) 0.30884(15) 0.0554(13) Uani 1 1 d . . .
H59 H 1.1067 0.1914 0.3146 0.066 Uiso 1 1 calc R . .
C60 C 1.0644(3) 0.1234(2) 0.28302(13) 0.0483(12) Uani 1 1 d . . .
H60 H 1.1116 0.1240 0.2710 0.058 Uiso 1 1 calc R . .
C61 C 0.7322(3) 0.0011(2) 0.26427(11) 0.0421(11) Uani 1 1 d . . .
H61 H 0.6839 0.0123 0.2505 0.050 Uiso 1 1 calc R . .
C62 C 0.7788(3) -0.2074(2) 0.35879(12) 0.0449(11) Uani 1 1 d . . .
H62 H 0.7599 -0.2132 0.3796 0.054 Uiso 1 1 calc R . .
C63 C 0.8148(3) -0.2574(2) 0.34340(13) 0.0478(12) Uani 1 1 d . . .
H63 H 0.8196 -0.2975 0.3536 0.057 Uiso 1 1 calc R . .
C64 C 0.8432(3) -0.2488(2) 0.31337(13) 0.0463(11) Uani 1 1 d . . .
H64 H 0.8680 -0.2831 0.3032 0.056 Uiso 1 1 calc R . .
C65 C 1.2878(3) 0.1304(3) 0.31642(12) 0.0561(14) Uani 1 1 d . . .
H65 H 1.2644 0.1607 0.3012 0.067 Uiso 1 1 calc R . .
C66 C 1.2780(3) 0.0678(3) 0.30973(13) 0.0612(15) Uani 1 1 d . . .
H66 H 1.2484 0.0549 0.2898 0.073 Uiso 1 1 calc R . .
C67 C 1.3105(3) 0.0233(3) 0.33142(13) 0.0519(13) Uani 1 1 d . . .
H67 H 1.3023 -0.0200 0.3264 0.062 Uiso 1 1 calc R . .
C68 C 1.5247(3) 0.1525(2) 0.43348(11) 0.0403(10) Uani 1 1 d . . .
H68 H 1.5836 0.1553 0.4356 0.048 Uiso 1 1 calc R . .
C69 C 1.2907(4) 0.2614(3) 0.51801(16) 0.0680(18) Uani 1 1 d . . .
H69 H 1.2745 0.3038 0.5210 0.082 Uiso 1 1 calc R . .
C70 C 1.2662(4) 0.2152(4) 0.53908(15) 0.0702(18) Uani 1 1 d . . .
H70 H 1.2334 0.2261 0.5561 0.084 Uiso 1 1 calc R . .
C71 C 1.2896(3) 0.1540(3) 0.53501(13) 0.0597(15) Uani 1 1 d . . .
H71 H 1.2730 0.1227 0.5495 0.072 Uiso 1 1 calc R . .
C72 C 0.9705(3) 0.2308(3) 0.43022(12) 0.0522(13) Uani 1 1 d . . .
H72 H 0.9588 0.1919 0.4195 0.063 Uiso 1 1 calc R . .
C73 C 1.0374(3) 0.2655(3) 0.42281(12) 0.0568(14) Uani 1 1 d . . .
H73 H 1.0704 0.2511 0.4065 0.068 Uiso 1 1 calc R . .
C74 C 1.0572(3) 0.3210(3) 0.43884(12) 0.0510(13) Uani 1 1 d . . .
H74 H 1.1043 0.3443 0.4336 0.061 Uiso 1 1 calc R . .
C75 C 0.7766(3) 0.3873(2) 0.51326(12) 0.0437(11) Uani 1 1 d . . .
H75 H 0.7305 0.4139 0.5071 0.052 Uiso 1 1 calc R . .
C76 C 0.9482(3) 0.3330(2) 0.64263(12) 0.0484(12) Uani 1 1 d . . .
H76 H 0.9889 0.3558 0.6560 0.058 Uiso 1 1 calc R . .
C77 C 0.9101(3) 0.2813(3) 0.65552(12) 0.0558(14) Uani 1 1 d . . .
H77 H 0.9237 0.2695 0.6776 0.067 Uiso 1 1 calc R . .
C78 C 0.8520(3) 0.2472(3) 0.63583(12) 0.0489(12) Uani 1 1 d . . .
H78 H 0.8267 0.2113 0.6444 0.059 Uiso 1 1 calc R . .
C79 C 0.9996(3) 0.0817(2) 0.27390(11) 0.0423(11) Uani 1 1 d . . .
C80 C 0.9305(3) 0.0828(2) 0.29147(11) 0.0380(10) Uani 1 1 d . . .
C81 C 0.9271(3) 0.1237(2) 0.31807(12) 0.0439(11) Uani 1 1 d . . .
C82 C 0.7945(3) 0.0470(2) 0.26700(11) 0.0408(10) Uani 1 1 d . . .
C83 C 0.7709(3) 0.1080(2) 0.24679(13) 0.0510(12) Uani 1 1 d . . .
C84 C 0.7293(3) -0.0584(2) 0.27851(11) 0.0389(10) Uani 1 1 d . . .
C85 C 0.6450(3) -0.0930(2) 0.27002(12) 0.0426(11) Uani 1 1 d . . .
C86 C 0.8364(3) -0.1906(2) 0.29759(11) 0.0389(10) Uani 1 1 d . . .
C87 C 0.7979(3) -0.1415(2) 0.31268(10) 0.0354(9) Uani 1 1 d . . .
C88 C 0.7707(3) -0.1488(2) 0.34369(11) 0.0399(10) Uani 1 1 d . . .
C89 C 1.0088(3) 0.3436(2) 0.46280(11) 0.0437(11) Uani 1 1 d . . .
C90 C 0.9373(3) 0.3101(2) 0.46840(11) 0.0394(10) Uani 1 1 d . A .
C91 C 0.9189(3) 0.2516(3) 0.45331(11) 0.0476(12) Uani 1 1 d . . .
C92 C 0.8227(3) 0.3687(2) 0.48740(12) 0.0411(10) Uani 1 1 d . A .
C93 C 0.7897(3) 0.3971(3) 0.45390(12) 0.0500(12) Uani 1 1 d . . .
C94 C 0.7879(3) 0.3729(2) 0.54626(12) 0.0393(10) Uani 1 1 d . . .
C95 C 0.7225(3) 0.4043(2) 0.56655(13) 0.0455(11) Uani 1 1 d . . .
C96 C 0.8300(3) 0.2649(2) 0.60342(11) 0.0416(10) Uani 1 1 d . . .
C97 C 0.8668(3) 0.3184(2) 0.59141(10) 0.0366(10) Uani 1 1 d . . .
C98 C 0.9283(3) 0.3521(2) 0.61085(11) 0.0406(10) Uani 1 1 d . . .
C99 C 1.3555(3) 0.0407(2) 0.36088(12) 0.0425(11) Uani 1 1 d . . .
C100 C 1.3661(3) 0.1049(2) 0.36691(10) 0.0374(10) Uani 1 1 d . . .
C101 C 1.3322(3) 0.1506(3) 0.34558(11) 0.0456(11) Uani 1 1 d . . .
C102 C 1.4890(3) 0.1327(2) 0.40294(11) 0.0372(10) Uani 1 1 d . . .
C103 C 1.5538(3) 0.1243(2) 0.37755(11) 0.0428(11) Uani 1 1 d . . .
C104 C 1.4870(3) 0.1689(2) 0.46151(11) 0.0388(10) Uani 1 1 d . . .
C105 C 1.5511(3) 0.1901(2) 0.49052(12) 0.0479(12) Uani 1 1 d . . .
C106 C 1.3373(3) 0.1367(2) 0.51003(12) 0.0472(12) Uani 1 1 d . . .
C107 C 1.3619(3) 0.1840(2) 0.48929(11) 0.0426(11) Uani 1 1 d . . .
C108 C 1.3382(3) 0.2470(3) 0.49270(13) 0.0510(13) Uani 1 1 d . . .
N1 N 0.7947(2) -0.08027(17) 0.29761(8) 0.0360(8) Uani 1 1 d . . .
N2 N 0.8661(2) 0.03672(17) 0.28493(9) 0.0368(8) Uani 1 1 d . . .
N3 N 1.4070(2) 0.12457(17) 0.39777(9) 0.0364(8) Uani 1 1 d . . .
N4 N 1.4049(2) 0.16612(18) 0.46181(9) 0.0392(8) Uani 1 1 d . . .
N5 N 0.8499(2) 0.33514(17) 0.55780(9) 0.0356(8) Uani 1 1 d . . .
N6 N 0.8873(2) 0.33099(18) 0.49304(9) 0.0396(9) Uani 1 1 d . . .
K7 K 1.12244(6) 0.05104(5) 0.36161(3) 0.0446(2) Uani 1 1 d . . .
K8 K 1.02237(7) 0.18069(5) 0.61826(3) 0.0465(3) Uani 1 1 d . . .
K9 K 1.11262(8) 0.17581(8) 0.48599(3) 0.0691(4) Uani 1 1 d . A .
Ni1 Ni 0.89406(3) -0.03683(3) 0.308151(13) 0.03411(14) Uani 1 1 d . . .
Ni2 Ni 1.32987(3) 0.13963(3) 0.427421(13) 0.03624(15) Uani 1 1 d . . .
Ni3 Ni 0.92643(3) 0.29675(3) 0.533224(13) 0.03413(14) Uani 1 1 d . A .
C109 C 1.0121(3) -0.0636(2) 0.34154(11) 0.0396(10) Uani 1 1 d . . .
O1 O 0.94831(19) -0.10079(14) 0.33416(7) 0.0397(7) Uani 1 1 d . . .
O2 O 1.00123(19) -0.00994(14) 0.32626(7) 0.0403(7) Uani 1 1 d . . .
O3 O 1.0732(2) -0.07681(15) 0.36077(8) 0.0451(8) Uani 1 1 d . . .
C110 C 1.1867(3) 0.1266(2) 0.42304(11) 0.0397(10) Uani 1 1 d . . .
O4 O 1.23459(19) 0.11301(15) 0.40014(7) 0.0407(7) Uani 1 1 d . . .
O5 O 1.11066(19) 0.11812(17) 0.42086(8) 0.0474(8) Uani 1 1 d . . .
O6 O 1.2311(2) 0.15065(16) 0.44850(8) 0.0455(8) Uani 1 1 d . . .
C111 C 1.0308(3) 0.2239(2) 0.54738(11) 0.0385(10) Uani 1 1 d . . .
O7 O 1.0809(2) 0.18180(16) 0.55511(8) 0.0485(8) Uani 1 1 d . A .
O8 O 1.0127(2) 0.24653(15) 0.51828(7) 0.0423(7) Uani 1 1 d . A .
O9 O 0.98493(19) 0.25176(14) 0.56786(7) 0.0392(7) Uani 1 1 d . A .
C201 C 0.6947(6) 0.6220(5) 0.4135(3) 0.053(2) Uani 0.50 1 d PU . .
H20D H 0.6912 0.5833 0.4006 0.079 Uiso 0.50 1 calc PR . .
H20E H 0.7043 0.6113 0.4367 0.079 Uiso 0.50 1 calc PR . .
H20F H 0.7407 0.6479 0.4073 0.079 Uiso 0.50 1 calc PR . .
C202 C 0.6167(6) 0.6571(5) 0.4076(3) 0.050(2) Uani 0.50 1 d PU . .
H20G H 0.5722 0.6320 0.4163 0.060 Uiso 0.50 1 calc PR . .
H20H H 0.6224 0.6966 0.4203 0.060 Uiso 0.50 1 calc PR . .
C203 C 0.5900(7) 0.6728(6) 0.3750(3) 0.057(3) Uani 0.50 1 d PU . .
H20I H 0.5870 0.6328 0.3627 0.069 Uiso 0.50 1 calc PR . .
H20J H 0.6354 0.6976 0.3669 0.069 Uiso 0.50 1 calc PR . .
C204 C 0.5108(6) 0.7076(5) 0.3650(3) 0.047(2) Uani 0.50 1 d PU . .
H20K H 0.4657 0.6839 0.3740 0.057 Uiso 0.50 1 calc PR . .
H20L H 0.5150 0.7485 0.3765 0.057 Uiso 0.50 1 calc PR . .
C205 C 0.4834(9) 0.7207(7) 0.3328(4) 0.080(4) Uani 0.50 1 d PU . .
H20M H 0.4769 0.6794 0.3218 0.096 Uiso 0.50 1 calc PR . .
H20N H 0.5304 0.7419 0.3236 0.096 Uiso 0.50 1 calc PR . .
C206 C 0.4119(7) 0.7556(5) 0.3219(3) 0.054(2) Uani 0.50 1 d PU . .
H20O H 0.3622 0.7329 0.3271 0.081 Uiso 0.50 1 calc PR . .
H20P H 0.4100 0.7615 0.2983 0.081 Uiso 0.50 1 calc PR . .
H20Q H 0.4140 0.7968 0.3326 0.081 Uiso 0.50 1 calc PR . .
C301 C 0.6752(9) 0.3345(6) 0.3339(4) 0.113(4) Uani 0.70 1 d PU . .
H30D H 0.7317 0.3340 0.3271 0.169 Uiso 0.70 1 calc PR . .
H30E H 0.6709 0.3031 0.3510 0.169 Uiso 0.70 1 calc PR . .
H30F H 0.6630 0.3763 0.3422 0.169 Uiso 0.70 1 calc PR . .
C302 C 0.6191(5) 0.3205(4) 0.3076(2) 0.061(2) Uani 0.70 1 d PU . .
H30G H 0.5620 0.3294 0.3131 0.073 Uiso 0.70 1 calc PR . .
H30H H 0.6227 0.2752 0.3023 0.073 Uiso 0.70 1 calc PR . .
C303 C 0.6376(6) 0.3598(4) 0.2781(2) 0.068(2) Uani 0.70 1 d PU . .
H30I H 0.5859 0.3618 0.2632 0.082 Uiso 0.70 1 calc PR . .
H30J H 0.6501 0.4031 0.2859 0.082 Uiso 0.70 1 calc PR . .
C304 C 0.7041(5) 0.3405(3) 0.25906(18) 0.0472(16) Uani 0.70 1 d PU . .
H30K H 0.6916 0.2972 0.2512 0.057 Uiso 0.70 1 calc PR . .
H30L H 0.7559 0.3383 0.2739 0.057 Uiso 0.70 1 calc PR . .
C305 C 0.7213(4) 0.3794(3) 0.23055(18) 0.0481(16) Uani 0.70 1 d PU . .
H30M H 0.6690 0.3835 0.2161 0.058 Uiso 0.70 1 calc PR . .
H30N H 0.7372 0.4221 0.2385 0.058 Uiso 0.70 1 calc PR . .
C306 C 0.7866(5) 0.3562(4) 0.2109(2) 0.060(2) Uani 0.70 1 d PU . .
H30O H 0.8374 0.3478 0.2251 0.090 Uiso 0.70 1 calc PR . .
H30P H 0.7979 0.3881 0.1948 0.090 Uiso 0.70 1 calc PR . .
H30Q H 0.7676 0.3174 0.1997 0.090 Uiso 0.70 1 calc PR . .
C401 C 1.4651(7) 0.1799(5) 0.2559(3) 0.052(2) Uani 0.50 1 d PU . .
H40D H 1.4836 0.2040 0.2377 0.078 Uiso 0.50 1 calc PR . .
H40E H 1.5121 0.1734 0.2724 0.078 Uiso 0.50 1 calc PR . .
H40F H 1.4212 0.2032 0.2655 0.078 Uiso 0.50 1 calc PR . .
C402 C 1.4331(6) 0.1194(5) 0.2442(2) 0.049(2) Uani 0.50 1 d PU . .
H40G H 1.4223 0.0928 0.2631 0.058 Uiso 0.50 1 calc PR . .
H40H H 1.4754 0.0980 0.2324 0.058 Uiso 0.50 1 calc PR . .
C403 C 1.3555(6) 0.1260(5) 0.2224(3) 0.051(2) Uani 0.50 1 d PU . .
H40I H 1.3659 0.1557 0.2048 0.061 Uiso 0.50 1 calc PR . .
H40J H 1.3128 0.1452 0.2350 0.061 Uiso 0.50 1 calc PR . .
C404 C 1.3204(7) 0.0661(5) 0.2071(3) 0.060(3) Uani 0.50 1 d PU . .
H40K H 1.3060 0.0387 0.2251 0.072 Uiso 0.50 1 calc PR . .
H40L H 1.3664 0.0451 0.1972 0.072 Uiso 0.50 1 calc PR . .
C405 C 1.2463(7) 0.0657(5) 0.1818(3) 0.057(3) Uani 0.50 1 d PU . .
H40M H 1.2003 0.0871 0.1916 0.068 Uiso 0.50 1 calc PR . .
H40N H 1.2608 0.0927 0.1637 0.068 Uiso 0.50 1 calc PR . .
C406 C 1.2140(7) 0.0096(6) 0.1681(3) 0.066(3) Uani 0.50 1 d PU . .
H40O H 1.2435 -0.0013 0.1492 0.100 Uiso 0.50 1 calc PR . .
H40P H 1.1547 0.0151 0.1611 0.100 Uiso 0.50 1 calc PR . .
H40Q H 1.2211 -0.0242 0.1843 0.100 Uiso 0.50 1 calc PR . .
C501 C 1.2369(6) 0.4395(4) 0.3463(2) 0.039(2) Uani 0.50 1 d PU . .
H50A H 1.2198 0.4827 0.3506 0.059 Uiso 0.50 1 calc PR . .
H50B H 1.2951 0.4393 0.3416 0.059 Uiso 0.50 1 calc PR . .
H50C H 1.2306 0.4133 0.3654 0.059 Uiso 0.50 1 calc PR . .
C502 C 1.1860(7) 0.4152(5) 0.3190(3) 0.056(3) Uani 0.50 1 d PU . .
H50D H 1.2079 0.3729 0.3145 0.067 Uiso 0.50 1 calc PR . .
H50E H 1.1959 0.4420 0.3001 0.067 Uiso 0.50 1 calc PR . .
C503 C 1.0942(7) 0.4088(5) 0.3190(3) 0.058(3) Uani 0.50 1 d PU . .
H50F H 1.0707 0.4512 0.3220 0.070 Uiso 0.50 1 calc PR . .
H50G H 1.0716 0.3934 0.2973 0.070 Uiso 0.50 1 calc PR . .
C504 C 1.0674(7) 0.3715(6) 0.3410(3) 0.063(3) Uani 0.50 1 d PU . .
H50H H 1.0900 0.3875 0.3626 0.075 Uiso 0.50 1 calc PR . .
H50I H 1.0926 0.3296 0.3383 0.075 Uiso 0.50 1 calc PR . .
C505 C 0.9646(7) 0.3604(5) 0.3424(3) 0.058(3) Uani 0.50 1 d PU . .
H50J H 0.9585 0.3290 0.3597 0.070 Uiso 0.50 1 calc PR . .
H50K H 0.9421 0.4005 0.3500 0.070 Uiso 0.50 1 calc PR . .
C506 C 0.9255(12) 0.3465(9) 0.3224(5) 0.109(5) Uani 0.50 1 d PU . .
H50L H 0.9339 0.3737 0.3039 0.164 Uiso 0.50 1 calc PR . .
H50M H 0.8677 0.3497 0.3275 0.164 Uiso 0.50 1 calc PR . .
H50N H 0.9377 0.3028 0.3170 0.164 Uiso 0.50 1 calc PR . .
C601 C 0.4598(10) 0.5274(8) 0.3344(4) 0.046(4) Uani 0.30 1 d PU . .
H60A H 0.4023 0.5236 0.3398 0.069 Uiso 0.30 1 calc PR . .
H60B H 0.4602 0.5335 0.3109 0.069 Uiso 0.30 1 calc PR . .
H60C H 0.4864 0.5635 0.3459 0.069 Uiso 0.30 1 calc PR . .
C602 C 0.5053(12) 0.4701(9) 0.3442(5) 0.057(4) Uani 0.30 1 d PU . .
H60D H 0.5655 0.4784 0.3439 0.069 Uiso 0.30 1 calc PR . .
H60E H 0.4900 0.4370 0.3278 0.069 Uiso 0.30 1 calc PR . .
C603 C 0.4888(14) 0.4429(11) 0.3804(6) 0.072(6) Uani 0.30 1 d PU . .
H60F H 0.4281 0.4385 0.3813 0.087 Uiso 0.30 1 calc PR . .
H60G H 0.5135 0.4004 0.3829 0.087 Uiso 0.30 1 calc PR . .
C604 C 0.5176(10) 0.4763(7) 0.4041(4) 0.043(3) Uani 0.30 1 d PU . .
H60H H 0.4954 0.5193 0.4001 0.051 Uiso 0.30 1 calc PR . .
H60I H 0.5784 0.4789 0.4031 0.051 Uiso 0.30 1 calc PR . .
C605 C 0.5050(14) 0.4608(11) 0.4369(6) 0.071(5) Uani 0.30 1 d PU . .
H60J H 0.5218 0.4162 0.4396 0.085 Uiso 0.30 1 calc PR . .
H60K H 0.4440 0.4617 0.4378 0.085 Uiso 0.30 1 calc PR . .
C606 C 0.5424(17) 0.4946(13) 0.4683(7) 0.094(8) Uani 0.30 1 d PU . .
H60L H 0.5945 0.4739 0.4765 0.141 Uiso 0.30 1 calc PR . .
H60M H 0.5030 0.4924 0.4848 0.141 Uiso 0.30 1 calc PR . .
H60N H 0.5534 0.5387 0.4634 0.141 Uiso 0.30 1 calc PR . .
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0570
0 0 -1 0.0830
0 -1 0 0.0940
-4 0 -3 0.2130
4 0 3 0.2170
0 1 0 0.1080
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
C46 C1 H1A 109.5 . .
C46 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C46 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C46 C2 H2A 109.5 . .
C46 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C46 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C47 C3 H3A 109.5 . .
C47 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C47 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C47 C4 H4A 109.5 . .
C47 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C47 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C83 C5 H5A 109.5 . .
C83 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C83 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C83 C6 H6A 109.5 . .
C83 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C83 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C83 C7 H7A 109.5 . .
C83 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C83 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C85 C8 H8A 109.5 . .
C85 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C85 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C85 C9 H9A 109.5 . .
C85 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C85 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C85 C10 H10A 109.5 . .
C85 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C85 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C48 C11 H11A 109.5 . .
C48 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C48 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C48 C12 H12A 109.5 . .
C48 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C48 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C49 C13 H13A 109.5 . .
C49 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C49 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C49 C14 H14A 109.5 . .
C49 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C49 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C50 C15 H15A 109.5 . .
C50 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C50 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C50 C16 H16A 109.5 . .
C50 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C50 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C51 C17 H17A 109.5 . .
C51 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C51 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C51 C18 H18A 109.5 . .
C51 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C51 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C103 C19 H19A 109.5 . .
C103 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C103 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C103 C20 H20A 109.5 . .
C103 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C103 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C103 C21 H21A 109.5 . .
C103 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C103 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C105 C22 H22A 109.5 . .
C105 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C105 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C105 C23 H23A 109.5 . .
C105 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C105 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C105 C24 H24A 109.5 . .
C105 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C105 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C52 C25 H25A 109.5 . .
C52 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C52 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C52 C26 H26A 109.5 . .
C52 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C52 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C53 C27 H27A 109.5 . .
C53 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C53 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C53 C28 H28A 109.5 . .
C53 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C53 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C54 C29 H29A 109.5 . .
C54 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C54 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C54 C30 H30A 109.5 . .
C54 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C54 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C55 C31 H31A 109.5 . .
C55 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C55 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C55 C32 H32A 109.5 . .
C55 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C55 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C93 C33 H33A 109.5 . .
C93 C33 H33B 109.5 . .
C93 C33 H33C 109.5 . .
C93 C35 H35A 109.5 . .
C93 C35 H35B 109.5 . .
C93 C35 H35C 109.5 . .
C93 C37 H37A 109.5 . .
C93 C37 H37B 109.5 . .
C93 C37 H37C 109.5 . .
C93 C34 H34A 109.5 . .
C93 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C93 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C93 C36 H36A 109.5 . .
C93 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C93 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C93 C38 H38A 109.5 . .
C93 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C93 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C95 C39 H39A 109.5 . .
C95 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C95 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C95 C40 H40A 109.5 . .
C95 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C95 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C95 C41 H41A 109.5 . .
C95 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C95 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C56 C42 H42A 109.5 . .
C56 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C56 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C56 C43 H43A 109.5 . .
C56 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C56 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C57 C44 H44A 109.5 . .
C57 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C57 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C57 C45 H45A 109.5 . .
C57 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C57 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C2 C46 C81 112.3(5) . .
C2 C46 C1 111.8(5) . .
C81 C46 C1 109.5(4) . .
C2 C46 H46 107.7 . .
C81 C46 H46 107.7 . .
C1 C46 H46 107.7 . .
C79 C47 C4 111.4(5) . .
C79 C47 C3 111.3(4) . .
C4 C47 C3 111.2(5) . .
C79 C47 H47 107.5 . .
C4 C47 H47 107.5 . .
C3 C47 H47 107.5 . .
C88 C48 C12 112.6(4) . .
C88 C48 C11 110.1(4) . .
C12 C48 C11 111.0(4) . .
C88 C48 H48 107.6 . .
C12 C48 H48 107.6 . .
C11 C48 H48 107.6 . .
C14 C49 C86 111.3(5) . .
C14 C49 C13 110.7(4) . .
C86 C49 C13 111.5(4) . .
C14 C49 H49 107.7 . .
C86 C49 H49 107.7 . .
C13 C49 H49 107.7 . .
C15 C50 C101 111.7(4) . .
C15 C50 C16 110.6(5) . .
C101 C50 C16 112.3(5) . .
C15 C50 H50 107.3 . .
C101 C50 H50 107.3 . .
C16 C50 H50 107.3 . .
C99 C51 C18 113.4(5) . .
C99 C51 C17 111.4(4) . .
C18 C51 C17 109.8(4) . .
C99 C51 H51 107.3 . .
C18 C51 H51 107.3 . .
C17 C51 H51 107.3 . .
C108 C52 C25 111.0(5) . .
C108 C52 C26 112.3(6) . .
C25 C52 C26 109.2(5) . .
C108 C52 H52 108.1 . .
C25 C52 H52 108.1 . .
C26 C52 H52 108.1 . .
C106 C53 C27 111.9(5) . .
C106 C53 C28 112.0(4) . .
C27 C53 C28 109.7(5) . .
C106 C53 H53 107.7 . .
C27 C53 H53 107.7 . .
C28 C53 H53 107.7 . .
C29 C54 C30 109.0(5) . .
C29 C54 C91 110.6(5) . .
C30 C54 C91 112.8(5) . .
C29 C54 H54 108.1 . .
C30 C54 H54 108.1 . .
C91 C54 H54 108.1 . .
C89 C55 C31 110.5(4) . .
C89 C55 C32 114.8(5) . .
C31 C55 C32 109.4(5) . .
C89 C55 H55 107.3 . .
C31 C55 H55 107.3 . .
C32 C55 H55 107.3 . .
C42 C56 C96 112.5(4) . .
C42 C56 C43 109.9(4) . .
C96 C56 C43 109.8(4) . .
C42 C56 H56 108.2 . .
C96 C56 H56 108.2 . .
C43 C56 H56 108.2 . .
C98 C57 C45 111.0(4) . .
C98 C57 C44 111.8(4) . .
C45 C57 C44 109.3(4) . .
C98 C57 H57 108.2 . .
C45 C57 H57 108.2 . .
C44 C57 H57 108.2 . .
C59 C58 C81 120.8(5) . .
C59 C58 K7 74.7(3) . .
C81 C58 K7 96.0(3) . .
C59 C58 H58 119.6 . .
C81 C58 H58 119.6 . .
K7 C58 H58 99.3 . .
C60 C59 C58 119.7(5) . .
C60 C59 K7 91.9(3) . .
C58 C59 K7 81.7(3) . .
C60 C59 H59 120.2 . .
C58 C59 H59 120.2 . .
K7 C59 H59 96.4 . .
C59 C60 C79 121.8(5) . .
C59 C60 H60 119.1 . .
C79 C60 H60 119.1 . .
C84 C61 C82 130.5(4) . .
C84 C61 H61 114.7 . .
C82 C61 H61 114.7 . .
C88 C62 C63 120.3(5) . .
C88 C62 K8 91.3(3) . 3_756
C63 C62 K8 80.0(3) . 3_756
C88 C62 H62 119.9 . .
C63 C62 H62 119.9 . .
K8 C62 H62 98.8 3_756 .
C64 C63 C62 119.9(4) . .
C64 C63 K8 92.6(3) . 3_756
C62 C63 K8 75.9(3) . 3_756
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
K8 C63 H63 101.4 3_756 .
C63 C64 C86 121.4(5) . .
C63 C64 H64 119.3 . .
C86 C64 H64 119.3 . .
C66 C65 C101 120.6(5) . .
C66 C65 H65 119.7 . .
C101 C65 H65 119.7 . .
C65 C66 C67 120.7(5) . .
C65 C66 K7 93.0(3) . .
C67 C66 K7 77.3(3) . .
C65 C66 H66 119.6 . .
C67 C66 H66 119.6 . .
K7 C66 H66 99.8 . .
C66 C67 C99 121.2(5) . .
C66 C67 K7 79.8(3) . .
C99 C67 K7 92.5(3) . .
C66 C67 H67 119.4 . .
C99 C67 H67 119.4 . .
K7 C67 H67 97.8 . .
C102 C68 C104 130.2(4) . .
C102 C68 H68 114.9 . .
C104 C68 H68 114.9 . .
C108 C69 C70 121.7(6) . .
C108 C69 H69 119.2 . .
C70 C69 H69 119.2 . .
C71 C70 C69 119.6(6) . .
C71 C70 K9 82.8(3) . .
C69 C70 K9 90.3(4) . .
C71 C70 H70 120.2 . .
C69 C70 H70 120.2 . .
K9 C70 H70 96.9 . .
C70 C71 C106 121.4(6) . .
C70 C71 K9 73.4(3) . .
C106 C71 K9 95.1(3) . .
C70 C71 H71 119.3 . .
C106 C71 H71 119.3 . .
K9 C71 H71 101.5 . .
C73 C72 C91 121.3(5) . .
C73 C72 K9 80.5(3) . .
C91 C72 K9 93.2(3) . .
C73 C72 H72 119.3 . .
C91 C72 H72 119.3 . .
K9 C72 H72 96.4 . .
C72 C73 C74 120.4(5) . .
C72 C73 K9 75.8(3) . .
C74 C73 K9 93.6(3) . .
C72 C73 H73 119.8 . .
C74 C73 H73 119.8 . .
K9 C73 H73 100.5 . .
C73 C74 C89 120.9(5) . .
C73 C74 H74 119.6 . .
C89 C74 H74 119.6 . .
C94 C75 C92 130.4(4) . .
C94 C75 H75 114.8 . .
C92 C75 H75 114.8 . .
C98 C76 C77 121.6(5) . .
C98 C76 H76 119.2 . .
C77 C76 H76 119.2 . .
C78 C77 C76 119.3(5) . .
C78 C77 K8 76.0(3) . .
C76 C77 K8 92.9(3) . .
C78 C77 H77 120.4 . .
C76 C77 H77 120.4 . .
K8 C77 H77 101.0 . .
C77 C78 C96 120.9(5) . .
C77 C78 K8 79.5(3) . .
C96 C78 K8 92.6(3) . .
C77 C78 H78 119.5 . .
C96 C78 H78 119.5 . .
K8 C78 H78 98.0 . .
C80 C79 C60 117.9(5) . .
C80 C79 C47 122.0(4) . .
C60 C79 C47 120.1(5) . .
C79 C80 C81 120.9(4) . .
C79 C80 N2 119.7(4) . .
C81 C80 N2 119.1(4) . .
C58 C81 C80 119.0(5) . .
C58 C81 C46 119.5(5) . .
C80 C81 C46 121.5(4) . .
N2 C82 C61 120.8(4) . .
N2 C82 C83 125.8(4) . .
C61 C82 C83 113.4(4) . .
C7 C83 C5 105.6(5) . .
C7 C83 C6 110.3(5) . .
C5 C83 C6 106.8(5) . .
C7 C83 C82 108.6(4) . .
C5 C83 C82 118.6(4) . .
C6 C83 C82 106.9(4) . .
N1 C84 C61 120.3(4) . .
N1 C84 C85 126.3(4) . .
C61 C84 C85 113.4(4) . .
C8 C85 C9 105.3(4) . .
C8 C85 C10 109.0(4) . .
C9 C85 C10 105.8(4) . .
C8 C85 C84 109.2(4) . .
C9 C85 C84 119.5(4) . .
C10 C85 C84 107.7(4) . .
C87 C86 C64 118.2(4) . .
C87 C86 C49 122.7(4) . .
C64 C86 C49 119.1(4) . .
C86 C87 C88 121.2(4) . .
C86 C87 N1 118.8(4) . .
C88 C87 N1 119.5(4) . .
C62 C88 C87 118.9(4) . .
C62 C88 C48 118.2(4) . .
C87 C88 C48 122.9(4) . .
C90 C89 C74 117.9(5) . .
C90 C89 C55 122.1(4) . .
C74 C89 C55 119.9(5) . .
C89 C90 C91 121.3(4) . .
C89 C90 N6 119.6(4) . .
C91 C90 N6 118.6(4) . .
C72 C91 C90 117.8(5) . .
C72 C91 C54 120.3(5) . .
C90 C91 C54 122.0(4) . .
N6 C92 C75 120.1(4) . .
N6 C92 C93 126.2(4) . .
C75 C92 C93 113.7(4) . .
C34 C93 C37 138.7(10) . .
C34 C93 C35 52.1(9) . .
C37 C93 C35 110.4(5) . .
C34 C93 C92 112.5(9) . .
C37 C93 C92 108.7(5) . .
C35 C93 C92 109.7(4) . .
C34 C93 C33 56.4(9) . .
C37 C93 C33 105.1(5) . .
C35 C93 C33 103.6(5) . .
C92 C93 C33 119.0(5) . .
C34 C93 C38 114.1(13) . .
C37 C93 C38 52.5(9) . .
C35 C93 C38 141.4(10) . .
C92 C93 C38 108.7(9) . .
C33 C93 C38 59.2(9) . .
C34 C93 C36 111.0(13) . .
C37 C93 C36 50.4(10) . .
C35 C93 C36 63.1(10) . .
C92 C93 C36 108.9(10) . .
C33 C93 C36 131.7(10) . .
C38 C93 C36 101.0(13) . .
N5 C94 C75 120.3(4) . .
N5 C94 C95 126.1(4) . .
C75 C94 C95 113.6(4) . .
C39 C95 C41 106.8(4) . .
C39 C95 C94 108.1(4) . .
C41 C95 C94 119.0(4) . .
C39 C95 C40 110.0(4) . .
C41 C95 C40 105.7(4) . .
C94 C95 C40 107.0(4) . .
C97 C96 C78 118.7(5) . .
C97 C96 C56 121.7(4) . .
C78 C96 C56 119.6(4) . .
C96 C97 C98 120.8(4) . .
C96 C97 N5 119.8(4) . .
C98 C97 N5 118.9(4) . .
C76 C98 C97 118.6(4) . .
C76 C98 C57 119.7(4) . .
C97 C98 C57 121.8(4) . .
C100 C99 C67 117.1(5) . .
C100 C99 C51 122.1(4) . .
C67 C99 C51 120.9(5) . .
C101 C100 C99 122.5(4) . .
C101 C100 N3 118.6(4) . .
C99 C100 N3 118.7(4) . .
C100 C101 C65 117.9(5) . .
C100 C101 C50 122.1(4) . .
C65 C101 C50 119.9(5) . .
N3 C102 C68 119.9(4) . .
N3 C102 C103 126.8(4) . .
C68 C102 C103 113.3(4) . .
C21 C103 C19 105.3(4) . .
C21 C103 C20 110.5(4) . .
C19 C103 C20 105.8(4) . .
C21 C103 C102 109.4(4) . .
C19 C103 C102 119.2(4) . .
C20 C103 C102 106.4(4) . .
N4 C104 C68 120.6(4) . .
N4 C104 C105 126.2(4) . .
C68 C104 C105 113.2(4) . .
C23 C105 C24 105.7(4) . .
C23 C105 C22 109.4(4) . .
C24 C105 C22 106.0(4) . .
C23 C105 C104 108.8(4) . .
C24 C105 C104 119.2(4) . .
C22 C105 C104 107.4(4) . .
C71 C106 C107 118.2(5) . .
C71 C106 C53 119.2(5) . .
C107 C106 C53 122.6(4) . .
C106 C107 C108 121.7(5) . .
C106 C107 N4 118.7(4) . .
C108 C107 N4 119.2(4) . .
C69 C108 C107 117.5(6) . .
C69 C108 C52 121.0(5) . .
C107 C108 C52 121.5(5) . .
C84 N1 C87 124.1(4) . .
C84 N1 Ni1 125.3(3) . .
C87 N1 Ni1 110.6(3) . .
C82 N2 C80 124.7(4) . .
C82 N2 Ni1 125.3(3) . .
C80 N2 Ni1 109.8(3) . .
C102 N3 C100 122.9(4) . .
C102 N3 Ni2 126.3(3) . .
C100 N3 Ni2 110.7(3) . .
C104 N4 C107 123.7(4) . .
C104 N4 Ni2 125.7(3) . .
C107 N4 Ni2 110.6(3) . .
C94 N5 C97 124.1(4) . .
C94 N5 Ni3 125.7(3) . .
C97 N5 Ni3 110.2(3) . .
C92 N6 C90 123.7(4) . .
C92 N6 Ni3 126.0(3) . .
C90 N6 Ni3 110.3(3) . .
O4 K7 O2 175.55(11) . .
O4 K7 O3 131.37(10) . .
O2 K7 O3 48.33(9) . .
O4 K7 O5 48.25(9) . .
O2 K7 O5 127.32(10) . .
O3 K7 O5 116.61(11) . .
O4 K7 C109 154.11(12) . .
O2 K7 C109 24.92(10) . .
O3 K7 C109 23.66(10) . .
O5 K7 C109 122.67(11) . .
O4 K7 C110 24.85(11) . .
O2 K7 C110 150.69(12) . .
O3 K7 C110 125.41(11) . .
O5 K7 C110 23.53(10) . .
C109 K7 C110 140.26(12) . .
O4 K7 C59 100.26(13) . .
O2 K7 C59 80.54(12) . .
O3 K7 C59 128.21(12) . .
O5 K7 C59 99.38(13) . .
C109 K7 C59 105.43(13) . .
C110 K7 C59 102.64(14) . .
O4 K7 C58 105.30(12) . .
O2 K7 C58 73.70(11) . .
O3 K7 C58 120.55(11) . .
O5 K7 C58 85.80(12) . .
C109 K7 C58 97.17(12) . .
C110 K7 C58 97.43(13) . .
C59 K7 C58 23.64(13) . .
O4 K7 C67 74.08(11) . .
O2 K7 C67 110.25(12) . .
O3 K7 C67 95.07(12) . .
O5 K7 C67 122.01(11) . .
C109 K7 C67 105.97(13) . .
C110 K7 C67 98.50(13) . .
C59 K7 C67 95.78(14) . .
C58 K7 C67 119.42(14) . .
O4 K7 C66 79.94(12) . .
O2 K7 C66 104.45(12) . .
O3 K7 C66 108.07(13) . .
O5 K7 C66 126.12(12) . .
C109 K7 C66 110.44(13) . .
C110 K7 C66 104.29(13) . .
C59 K7 C66 72.97(15) . .
C58 K7 C66 96.61(14) . .
C67 K7 C66 22.84(14) . .
O9 K8 O1 174.46(11) . 3_756
O9 K8 O7 48.36(9) . .
O1 K8 O7 129.89(10) 3_756 .
O9 K8 O3 126.72(10) . 3_756
O1 K8 O3 48.41(9) 3_756 3_756
O7 K8 O3 121.05(11) . 3_756
O9 K8 C109 149.82(12) . 3_756
O1 K8 C109 25.00(11) 3_756 3_756
O7 K8 C109 126.37(12) . 3_756
O3 K8 C109 23.74(10) 3_756 3_756
O9 K8 C111 24.99(10) . .
O1 K8 C111 152.68(12) 3_756 .
O7 K8 C111 23.45(10) . .
O3 K8 C111 126.08(12) 3_756 .
C109 K8 C111 141.38(13) 3_756 .
O9 K8 C78 77.79(12) . .
O1 K8 C78 102.23(12) 3_756 .
O7 K8 C78 124.34(11) . .
O3 K8 C78 76.96(12) 3_756 .
C109 K8 C78 91.71(13) 3_756 .
C111 K8 C78 101.50(13) . .
O9 K8 C77 84.28(12) . .
O1 K8 C77 98.01(13) 3_756 .
O7 K8 C77 131.99(12) . .
O3 K8 C77 91.22(13) 3_756 .
C109 K8 C77 97.86(14) 3_756 .
C111 K8 C77 109.17(13) . .
C78 K8 C77 24.52(13) . .
O9 K8 C62 105.93(11) . 3_756
O1 K8 C62 78.18(11) 3_756 3_756
O7 K8 C62 82.08(12) . 3_756
O3 K8 C62 125.47(11) 3_756 3_756
C109 K8 C62 101.87(12) 3_756 3_756
C111 K8 C62 95.16(13) . 3_756
C78 K8 C62 133.15(14) . 3_756
C77 K8 C62 108.65(14) . 3_756
O9 K8 C63 101.92(12) . 3_756
O1 K8 C63 83.35(11) 3_756 3_756
O7 K8 C63 96.47(12) . 3_756
O3 K8 C63 130.55(11) 3_756 3_756
C109 K8 C63 108.26(12) 3_756 3_756
C111 K8 C63 101.42(13) . 3_756
C78 K8 C63 109.07(14) . 3_756
C77 K8 C63 84.63(14) . 3_756
C62 K8 C63 24.13(12) 3_756 3_756
O6 K9 O8 157.29(13) . .
O6 K9 O7 141.50(11) . .
O8 K9 O7 47.10(9) . .
O6 K9 O5 47.45(9) . .
O8 K9 O5 137.59(10) . .
O7 K9 O5 155.66(12) . .
O6 K9 C111 158.16(12) . .
O8 K9 C111 24.13(10) . .
O7 K9 C111 22.97(10) . .
O5 K9 C111 154.39(12) . .
O6 K9 C110 24.35(11) . .
O8 K9 C110 154.35(12) . .
O7 K9 C110 158.38(12) . .
O5 K9 C110 23.11(10) . .
C111 K9 C110 177.49(13) . .
O6 K9 C70 84.16(13) . .
O8 K9 C70 88.70(13) . .
O7 K9 C70 62.00(14) . .
O5 K9 C70 131.29(13) . .
C111 K9 C70 74.10(14) . .
C110 K9 C70 108.41(14) . .
O6 K9 C72 99.09(12) . .
O8 K9 C72 74.59(11) . .
O7 K9 C72 118.97(12) . .
O5 K9 C72 64.33(12) . .
C111 K9 C72 97.40(13) . .
C110 K9 C72 80.57(13) . .
C70 K9 C72 144.17(18) . .
O6 K9 C73 83.53(12) . .
O8 K9 C73 82.95(12) . .
O7 K9 C73 129.98(12) . .
O5 K9 C73 63.73(12) . .
C111 K9 C73 107.04(13) . .
C110 K9 C73 71.63(13) . .
C70 K9 C73 124.83(19) . .
C72 K9 C73 23.66(13) . .
O6 K9 C71 72.68(12) . .
O8 K9 C71 107.33(12) . .
O7 K9 C71 69.04(12) . .
O5 K9 C71 115.05(12) . .
C111 K9 C71 87.65(13) . .
C110 K9 C71 94.71(13) . .
C70 K9 C71 23.76(16) . .
C72 K9 C71 163.49(17) . .
C73 K9 C71 139.96(16) . .
N2 Ni1 N1 97.74(16) . .
N2 Ni1 O1 165.49(15) . .
N1 Ni1 O1 96.77(14) . .
N2 Ni1 O2 96.66(15) . .
N1 Ni1 O2 165.45(14) . .
O1 Ni1 O2 68.87(13) . .
N2 Ni1 C109 131.06(16) . .
N1 Ni1 C109 131.14(16) . .
O1 Ni1 C109 34.50(15) . .
O2 Ni1 C109 34.40(15) . .
N3 Ni2 N4 97.22(16) . .
N3 Ni2 O4 96.58(15) . .
N4 Ni2 O4 166.03(15) . .
N3 Ni2 O6 165.36(15) . .
N4 Ni2 O6 97.32(15) . .
O4 Ni2 O6 68.97(13) . .
N3 Ni2 C110 130.97(16) . .
N4 Ni2 C110 131.79(16) . .
O4 Ni2 C110 34.40(14) . .
O6 Ni2 C110 34.59(14) . .
N5 Ni3 N6 97.36(16) . .
N5 Ni3 O9 96.83(14) . .
N6 Ni3 O9 165.80(15) . .
N5 Ni3 O8 165.32(14) . .
N6 Ni3 O8 97.22(15) . .
O9 Ni3 O8 68.58(13) . .
N5 Ni3 C111 131.26(16) . .
N6 Ni3 C111 131.24(16) . .
O9 Ni3 C111 34.57(14) . .
O8 Ni3 C111 34.08(14) . .
O3 C109 O2 124.6(4) . .
O3 C109 O1 125.0(4) . .
O2 C109 O1 110.4(4) . .
O3 C109 Ni1 176.7(4) . .
O2 C109 Ni1 55.5(2) . .
O1 C109 Ni1 54.9(2) . .
O3 C109 K8 69.2(3) . 3_756
O2 C109 K8 160.9(3) . 3_756
O1 C109 K8 57.2(2) . 3_756
Ni1 C109 K8 109.84(17) . 3_756
O3 C109 K7 66.5(3) . .
O2 C109 K7 59.1(2) . .
O1 C109 K7 163.6(3) . .
Ni1 C109 K7 112.79(17) . .
K8 C109 K7 128.67(15) 3_756 .
C109 O1 Ni1 90.6(3) . .
C109 O1 K8 97.8(2) . 3_756
Ni1 O1 K8 159.35(17) . 3_756
C109 O2 Ni1 90.1(3) . .
C109 O2 K7 95.9(3) . .
Ni1 O2 K7 162.33(17) . .
C109 O3 K7 89.8(3) . .
C109 O3 K8 87.0(3) . 3_756
K7 O3 K8 153.11(14) . 3_756
O5 C110 O4 124.6(4) . .
O5 C110 O6 125.1(4) . .
O4 C110 O6 110.3(4) . .
O5 C110 Ni2 178.5(4) . .
O4 C110 Ni2 55.1(2) . .
O6 C110 Ni2 55.2(2) . .
O5 C110 K7 67.2(2) . .
O4 C110 K7 58.0(2) . .
O6 C110 K7 165.7(3) . .
Ni2 C110 K7 112.25(16) . .
O5 C110 K9 69.7(2) . .
O4 C110 K9 165.5(3) . .
O6 C110 K9 55.4(2) . .
Ni2 C110 K9 110.63(17) . .
K7 C110 K9 136.55(16) . .
C110 O4 Ni2 90.5(3) . .
C110 O4 K7 97.2(3) . .
Ni2 O4 K7 166.42(17) . .
C110 O5 K7 89.2(3) . .
C110 O5 K9 87.2(3) . .
K7 O5 K9 172.95(14) . .
C110 O6 Ni2 90.2(3) . .
C110 O6 K9 100.2(3) . .
Ni2 O6 K9 169.54(17) . .
O7 C111 O8 126.4(4) . .
O7 C111 O9 123.9(4) . .
O8 C111 O9 109.7(4) . .
O7 C111 Ni3 174.7(4) . .
O8 C111 Ni3 55.1(2) . .
O9 C111 Ni3 54.7(2) . .
O7 C111 K8 68.0(3) . .
O8 C111 K8 163.8(3) . .
O9 C111 K8 56.3(2) . .
Ni3 C111 K8 109.86(16) . .
O7 C111 K9 69.8(2) . .
O8 C111 K9 56.6(2) . .
O9 C111 K9 166.1(3) . .
Ni3 C111 K9 111.47(16) . .
K8 C111 K9 136.88(16) . .
C111 O7 K8 88.6(3) . .
C111 O7 K9 87.3(3) . .
K8 O7 K9 170.31(15) . .
C111 O8 Ni3 90.8(3) . .
C111 O8 K9 99.3(3) . .
Ni3 O8 K9 168.14(16) . .
C111 O9 Ni3 90.7(3) . .
C111 O9 K8 98.7(3) . .
Ni3 O9 K8 163.61(16) . .
C202 C201 H20D 109.5 . .
C202 C201 H20E 109.5 . .
H20D C201 H20E 109.5 . .
C202 C201 H20F 109.5 . .
H20D C201 H20F 109.5 . .
H20E C201 H20F 109.5 . .
C203 C202 C201 117.3(9) . .
C203 C202 H20G 108.0 . .
C201 C202 H20G 108.0 . .
C203 C202 H20H 108.0 . .
C201 C202 H20H 108.0 . .
H20G C202 H20H 107.2 . .
C202 C203 C204 123.6(9) . .
C202 C203 H20I 106.4 . .
C204 C203 H20I 106.4 . .
C202 C203 H20J 106.4 . .
C204 C203 H20J 106.4 . .
H20I C203 H20J 106.5 . .
C205 C204 C203 123.3(10) . .
C205 C204 H20K 106.5 . .
C203 C204 H20K 106.5 . .
C205 C204 H20L 106.5 . .
C203 C204 H20L 106.5 . .
H20K C204 H20L 106.5 . .
C204 C205 C206 126.1(12) . .
C204 C205 H20M 105.8 . .
C206 C205 H20M 105.8 . .
C204 C205 H20N 105.8 . .
C206 C205 H20N 105.8 . .
H20M C205 H20N 106.2 . .
C205 C206 H20O 109.5 . .
C205 C206 H20P 109.5 . .
H20O C206 H20P 109.5 . .
C205 C206 H20Q 109.5 . .
H20O C206 H20Q 109.5 . .
H20P C206 H20Q 109.5 . .
C302 C301 H30D 109.5 . .
C302 C301 H30E 109.5 . .
H30D C301 H30E 109.5 . .
C302 C301 H30F 109.5 . .
H30D C301 H30F 109.5 . .
H30E C301 H30F 109.5 . .
C301 C302 C303 110.1(9) . .
C301 C302 H30G 109.6 . .
C303 C302 H30G 109.6 . .
C301 C302 H30H 109.6 . .
C303 C302 H30H 109.6 . .
H30G C302 H30H 108.1 . .
C304 C303 C302 119.3(7) . .
C304 C303 H30I 107.5 . .
C302 C303 H30I 107.5 . .
C304 C303 H30J 107.5 . .
C302 C303 H30J 107.5 . .
H30I C303 H30J 107.0 . .
C303 C304 C305 118.5(6) . .
C303 C304 H30K 107.7 . .
C305 C304 H30K 107.7 . .
C303 C304 H30L 107.7 . .
C305 C304 H30L 107.7 . .
H30K C304 H30L 107.1 . .
C306 C305 C304 116.6(6) . .
C306 C305 H30M 108.1 . .
C304 C305 H30M 108.1 . .
C306 C305 H30N 108.1 . .
C304 C305 H30N 108.1 . .
H30M C305 H30N 107.3 . .
C305 C306 H30O 109.5 . .
C305 C306 H30P 109.5 . .
H30O C306 H30P 109.5 . .
C305 C306 H30Q 109.5 . .
H30O C306 H30Q 109.5 . .
H30P C306 H30Q 109.5 . .
C402 C401 H40D 109.5 . .
C402 C401 H40E 109.5 . .
H40D C401 H40E 109.5 . .
C402 C401 H40F 109.5 . .
H40D C401 H40F 109.5 . .
H40E C401 H40F 109.5 . .
C401 C402 C403 111.8(9) . .
C401 C402 H40G 109.2 . .
C403 C402 H40G 109.2 . .
C401 C402 H40H 109.2 . .
C403 C402 H40H 109.2 . .
H40G C402 H40H 107.9 . .
C402 C403 C404 116.0(9) . .
C402 C403 H40I 108.3 . .
C404 C403 H40I 108.3 . .
C402 C403 H40J 108.3 . .
C404 C403 H40J 108.3 . .
H40I C403 H40J 107.4 . .
C403 C404 C405 122.3(9) . .
C403 C404 H40K 106.7 . .
C405 C404 H40K 106.7 . .
C403 C404 H40L 106.7 . .
C405 C404 H40L 106.7 . .
H40K C404 H40L 106.6 . .
C406 C405 C404 121.6(10) . .
C406 C405 H40M 106.9 . .
C404 C405 H40M 106.9 . .
C406 C405 H40N 106.9 . .
C404 C405 H40N 106.9 . .
H40M C405 H40N 106.7 . .
C405 C406 H40O 109.5 . .
C405 C406 H40P 109.5 . .
H40O C406 H40P 109.5 . .
C405 C406 H40Q 109.5 . .
H40O C406 H40Q 109.5 . .
H40P C406 H40Q 109.5 . .
C502 C501 H50A 109.5 . .
C502 C501 H50B 109.5 . .
H50A C501 H50B 109.5 . .
C502 C501 H50C 109.5 . .
H50A C501 H50C 109.5 . .
H50B C501 H50C 109.5 . .
C501 C502 C503 122.1(10) . .
C501 C502 H50D 106.8 . .
C503 C502 H50D 106.8 . .
C501 C502 H50E 106.8 . .
C503 C502 H50E 106.8 . .
H50D C502 H50E 106.7 . .
C504 C503 C502 116.9(11) . .
C504 C503 H50F 108.1 . .
C502 C503 H50F 108.1 . .
C504 C503 H50G 108.1 . .
C502 C503 H50G 108.1 . .
H50F C503 H50G 107.3 . .
C503 C504 C505 120.1(11) . .
C503 C504 H50H 107.3 . .
C505 C504 H50H 107.3 . .
C503 C504 H50I 107.3 . .
C505 C504 H50I 107.3 . .
H50H C504 H50I 106.9 . .
C506 C505 C504 123.0(16) . .
C506 C505 H50J 106.6 . .
C504 C505 H50J 106.6 . .
C506 C505 H50K 106.6 . .
C504 C505 H50K 106.6 . .
H50J C505 H50K 106.6 . .
C505 C506 H50L 109.5 . .
C505 C506 H50M 109.5 . .
H50L C506 H50M 109.5 . .
C505 C506 H50N 109.5 . .
H50L C506 H50N 109.5 . .
H50M C506 H50N 109.5 . .
C602 C601 H60A 109.5 . .
C602 C601 H60B 109.5 . .
H60A C601 H60B 109.5 . .
C602 C601 H60C 109.5 . .
H60A C601 H60C 109.5 . .
H60B C601 H60C 109.5 . .
C601 C602 C603 114.9(16) . .
C601 C602 H60D 108.5 . .
C603 C602 H60D 108.5 . .
C601 C602 H60E 108.5 . .
C603 C602 H60E 108.5 . .
H60D C602 H60E 107.5 . .
C604 C603 C602 115.4(18) . .
C604 C603 H60F 108.4 . .
C602 C603 H60F 108.4 . .
C604 C603 H60G 108.4 . .
C602 C603 H60G 108.4 . .
H60F C603 H60G 107.5 . .
C603 C604 C605 122.1(18) . .
C603 C604 H60H 106.8 . .
C605 C604 H60H 106.8 . .
C603 C604 H60I 106.8 . .
C605 C604 H60I 106.8 . .
H60H C604 H60I 106.6 . .
C604 C605 C606 127(2) . .
C604 C605 H60J 105.5 . .
C606 C605 H60J 105.5 . .
C604 C605 H60K 105.5 . .
C606 C605 H60K 105.5 . .
H60J C605 H60K 106.1 . .
C605 C606 H60L 109.5 . .
C605 C606 H60M 109.5 . .
H60L C606 H60M 109.5 . .
C605 C606 H60N 109.5 . .
H60L C606 H60N 109.5 . .
H60M C606 H60N 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C46 1.530(8) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C46 1.504(7) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C47 1.521(8) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C47 1.517(7) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C83 1.540(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C83 1.549(8) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C83 1.539(8) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C85 1.531(7) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C85 1.534(7) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C85 1.542(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C48 1.536(7) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C48 1.526(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C49 1.534(8) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C49 1.498(7) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C50 1.514(8) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C50 1.532(8) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C51 1.535(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C51 1.524(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C103 1.537(7) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C103 1.542(7) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C103 1.527(7) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C105 1.547(7) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C105 1.531(8) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C105 1.536(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C52 1.533(8) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C52 1.545(9) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C53 1.533(8) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C53 1.546(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C54 1.517(9) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C54 1.519(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C55 1.515(8) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C55 1.530(8) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C93 1.586(9) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C35 C93 1.533(8) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C37 C93 1.510(9) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C34 C93 1.40(2) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C36 C93 1.69(3) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C38 C93 1.59(2) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C95 1.528(7) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C95 1.563(7) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C95 1.532(8) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C56 1.515(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C56 1.546(7) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C57 1.529(7) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C57 1.526(8) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C81 1.526(7) .
C46 H46 1.0000 .
C47 C79 1.516(7) .
C47 H47 1.0000 .
C48 C88 1.515(7) .
C48 H48 1.0000 .
C49 C86 1.522(6) .
C49 H49 1.0000 .
C50 C101 1.529(8) .
C50 H50 1.0000 .
C51 C99 1.511(7) .
C51 H51 1.0000 .
C52 C108 1.509(9) .
C52 H52 1.0000 .
C53 C106 1.508(8) .
C53 H53 1.0000 .
C54 C91 1.520(7) .
C54 H54 1.0000 .
C55 C89 1.501(7) .
C55 H55 1.0000 .
C56 C96 1.522(7) .
C56 H56 1.0000 .
C57 C98 1.524(7) .
C57 H57 1.0000 .
C58 C59 1.380(7) .
C58 C81 1.381(7) .
C58 K7 3.405(5) .
C58 H58 0.9500 .
C59 C60 1.370(8) .
C59 K7 3.320(6) .
C59 H59 0.9500 .
C60 C79 1.396(7) .
C60 H60 0.9500 .
C61 C84 1.398(6) .
C61 C82 1.399(7) .
C61 H61 0.9500 .
C62 C88 1.394(7) .
C62 C63 1.395(7) .
C62 K8 3.310(5) 3_756
C62 H62 0.9500 .
C63 C64 1.376(7) .
C63 K8 3.360(5) 3_756
C63 H63 0.9500 .
C64 C86 1.397(7) .
C64 H64 0.9500 .
C65 C66 1.366(8) .
C65 C101 1.408(7) .
C65 H65 0.9500 .
C66 C67 1.371(8) .
C66 K7 3.477(6) .
C66 H66 0.9500 .
C67 C99 1.405(7) .
C67 K7 3.446(5) .
C67 H67 0.9500 .
C68 C102 1.400(6) .
C68 C104 1.403(6) .
C68 H68 0.9500 .
C69 C108 1.390(8) .
C69 C70 1.395(10) .
C69 H69 0.9500 .
C70 C71 1.370(9) .
C70 K9 3.258(6) .
C70 H70 0.9500 .
C71 C106 1.396(7) .
C71 K9 3.372(6) .
C71 H71 0.9500 .
C72 C73 1.368(8) .
C72 C91 1.397(7) .
C72 K9 3.306(5) .
C72 H72 0.9500 .
C73 C74 1.375(8) .
C73 K9 3.363(6) .
C73 H73 0.9500 .
C74 C89 1.405(7) .
C74 H74 0.9500 .
C75 C94 1.392(7) .
C75 C92 1.417(7) .
C75 H75 0.9500 .
C76 C98 1.382(7) .
C76 C77 1.391(8) .
C76 H76 0.9500 .
C77 C78 1.386(8) .
C77 K8 3.283(5) .
C77 H77 0.9500 .
C78 C96 1.403(7) .
C78 K8 3.240(5) .
C78 H78 0.9500 .
C79 C80 1.390(7) .
C80 C81 1.406(7) .
C80 N2 1.435(6) .
C82 N2 1.330(6) .
C82 C83 1.569(6) .
C84 N1 1.340(6) .
C84 C85 1.557(6) .
C86 C87 1.394(6) .
C87 C88 1.402(6) .
C87 N1 1.441(5) .
C89 C90 1.395(7) .
C90 C91 1.411(7) .
C90 N6 1.430(6) .
C92 N6 1.319(6) .
C92 C93 1.555(6) .
C94 N5 1.335(6) .
C94 C95 1.561(6) .
C96 C97 1.397(7) .
C97 C98 1.411(7) .
C97 N5 1.434(5) .
C99 C100 1.396(7) .
C100 C101 1.387(7) .
C100 N3 1.440(5) .
C102 N3 1.334(6) .
C102 C103 1.562(6) .
C104 N4 1.330(6) .
C104 C105 1.572(6) .
C106 C107 1.403(7) .
C107 C108 1.405(7) .
C107 N4 1.438(6) .
N1 Ni1 1.867(4) .
N2 Ni1 1.867(4) .
N3 Ni2 1.858(4) .
N4 Ni2 1.864(4) .
N5 Ni3 1.863(4) .
N6 Ni3 1.866(4) .
K7 O4 2.645(3) .
K7 O2 2.664(3) .
K7 O3 2.831(3) .
K7 O5 2.855(3) .
K7 C109 3.086(5) .
K7 C110 3.096(5) .
K8 O9 2.596(3) .
K8 O1 2.606(3) 3_756
K8 O7 2.860(4) .
K8 O3 2.876(3) 3_756
K8 C109 3.072(5) 3_756
K8 C111 3.084(5) .
K8 C62 3.310(5) 3_756
K8 C63 3.360(5) 3_756
K9 O6 2.632(3) .
K9 O8 2.658(3) .
K9 O7 2.952(4) .
K9 O5 2.954(4) .
K9 C111 3.142(5) .
K9 C110 3.145(5) .
Ni1 O1 1.894(3) .
Ni1 O2 1.907(3) .
Ni1 C109 2.314(5) .
Ni2 O4 1.904(3) .
Ni2 O6 1.906(3) .
Ni2 C110 2.321(5) .
Ni3 O9 1.896(3) .
Ni3 O8 1.906(3) .
Ni3 C111 2.323(5) .
C109 O3 1.238(5) .
C109 O2 1.308(5) .
C109 O1 1.311(5) .
C109 K8 3.072(5) 3_756
O1 K8 2.606(3) 3_756
O3 K8 2.876(3) 3_756
C110 O5 1.236(5) .
C110 O4 1.311(5) .
C110 O6 1.318(5) .
C111 O7 1.228(5) .
C111 O8 1.302(5) .
C111 O9 1.318(5) .
C201 C202 1.465(14) .
C201 H20D 0.9800 .
C201 H20E 0.9800 .
C201 H20F 0.9800 .
C202 C203 1.412(15) .
C202 H20G 0.9900 .
C202 H20H 0.9900 .
C203 C204 1.502(14) .
C203 H20I 0.9900 .
C203 H20J 0.9900 .
C204 C205 1.387(17) .
C204 H20K 0.9900 .
C204 H20L 0.9900 .
C205 C206 1.410(17) .
C205 H20M 0.9900 .
C205 H20N 0.9900 .
C206 H20O 0.9800 .
C206 H20P 0.9800 .
C206 H20Q 0.9800 .
C301 C302 1.378(16) .
C301 H30D 0.9800 .
C301 H30E 0.9800 .
C301 H30F 0.9800 .
C302 C303 1.530(11) .
C302 H30G 0.9900 .
C302 H30H 0.9900 .
C303 C304 1.451(11) .
C303 H30I 0.9900 .
C303 H30J 0.9900 .
C304 C305 1.488(10) .
C304 H30K 0.9900 .
C304 H30L 0.9900 .
C305 C306 1.478(10) .
C305 H30M 0.9900 .
C305 H30N 0.9900 .
C306 H30O 0.9800 .
C306 H30P 0.9800 .
C306 H30Q 0.9800 .
C401 C402 1.452(15) .
C401 H40D 0.9800 .
C401 H40E 0.9800 .
C401 H40F 0.9800 .
C402 C403 1.478(14) .
C402 H40G 0.9900 .
C402 H40H 0.9900 .
C403 C404 1.508(16) .
C403 H40I 0.9900 .
C403 H40J 0.9900 .
C404 C405 1.511(16) .
C404 H40K 0.9900 .
C404 H40L 0.9900 .
C405 C406 1.400(17) .
C405 H40M 0.9900 .
C405 H40N 0.9900 .
C406 H40O 0.9800 .
C406 H40P 0.9800 .
C406 H40Q 0.9800 .
C501 C502 1.425(14) .
C501 H50A 0.9800 .
C501 H50B 0.9800 .
C501 H50C 0.9800 .
C502 C503 1.491(15) .
C502 H50D 0.9900 .
C502 H50E 0.9900 .
C503 C504 1.310(16) .
C503 H50F 0.9900 .
C503 H50G 0.9900 .
C504 C505 1.684(17) .
C504 H50H 0.9900 .
C504 H50I 0.9900 .
C505 C506 1.03(2) .
C505 H50J 0.9900 .
C505 H50K 0.9900 .
C506 H50L 0.9800 .
C506 H50M 0.9800 .
C506 H50N 0.9800 .
C601 C602 1.46(2) .
C601 H60A 0.9800 .
C601 H60B 0.9800 .
C601 H60C 0.9800 .
C602 C603 1.65(3) .
C602 H60D 0.9900 .
C602 H60E 0.9900 .
C603 C604 1.26(3) .
C603 H60F 0.9900 .
C603 H60G 0.9900 .
C604 C605 1.43(3) .
C604 H60H 0.9900 .
C604 H60I 0.9900 .
C605 C606 1.55(3) .
C605 H60J 0.9900 .
C605 H60K 0.9900 .
C606 H60L 0.9800 .
C606 H60M 0.9800 .
C606 H60N 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C81 C58 C59 C60 -0.5(8) . .
K7 C58 C59 C60 87.4(5) . .
C81 C58 C59 K7 -87.9(5) . .
C58 C59 C60 C79 -0.4(8) . .
K7 C59 C60 C79 81.1(5) . .
C88 C62 C63 C64 0.8(7) . .
K8 C62 C63 C64 -84.8(4) 3_756 .
C88 C62 C63 K8 85.6(4) . 3_756
C62 C63 C64 C86 -0.5(8) . .
K8 C63 C64 C86 -75.7(5) 3_756 .
C101 C65 C66 C67 0.7(8) . .
C101 C65 C66 K7 77.7(5) . .
C65 C66 C67 C99 -0.8(8) . .
K7 C66 C67 C99 -86.7(5) . .
C65 C66 C67 K7 85.9(5) . .
C108 C69 C70 C71 0.3(9) . .
C108 C69 C70 K9 -81.6(5) . .
C69 C70 C71 C106 -0.3(8) . .
K9 C70 C71 C106 85.9(5) . .
C69 C70 C71 K9 -86.2(5) . .
C91 C72 C73 C74 2.2(8) . .
K9 C72 C73 C74 -85.8(5) . .
C91 C72 C73 K9 88.0(5) . .
C72 C73 C74 C89 -0.8(8) . .
K9 C73 C74 C89 -76.5(5) . .
C98 C76 C77 C78 1.4(8) . .
C98 C76 C77 K8 76.9(5) . .
C76 C77 C78 C96 -1.4(8) . .
K8 C77 C78 C96 -86.7(5) . .
C76 C77 C78 K8 85.4(5) . .
C59 C60 C79 C80 1.4(7) . .
C59 C60 C79 C47 -178.3(5) . .
C4 C47 C79 C80 122.2(6) . .
C3 C47 C79 C80 -113.0(5) . .
C4 C47 C79 C60 -58.1(7) . .
C3 C47 C79 C60 66.7(6) . .
C60 C79 C80 C81 -1.5(7) . .
C47 C79 C80 C81 178.2(4) . .
C60 C79 C80 N2 -174.1(4) . .
C47 C79 C80 N2 5.5(6) . .
C59 C58 C81 C80 0.4(7) . .
K7 C58 C81 C80 -75.4(4) . .
C59 C58 C81 C46 177.5(5) . .
K7 C58 C81 C46 101.7(4) . .
C79 C80 C81 C58 0.6(7) . .
N2 C80 C81 C58 173.3(4) . .
C79 C80 C81 C46 -176.4(4) . .
N2 C80 C81 C46 -3.7(7) . .
C2 C46 C81 C58 47.9(7) . .
C1 C46 C81 C58 -76.9(6) . .
C2 C46 C81 C80 -135.1(5) . .
C1 C46 C81 C80 100.1(6) . .
C84 C61 C82 N2 1.6(8) . .
C84 C61 C82 C83 -179.4(5) . .
N2 C82 C83 C7 -124.2(5) . .
C61 C82 C83 C7 56.9(6) . .
N2 C82 C83 C5 -3.8(8) . .
C61 C82 C83 C5 177.4(5) . .
N2 C82 C83 C6 116.8(5) . .
C61 C82 C83 C6 -62.1(6) . .
C82 C61 C84 N1 -2.1(8) . .
C82 C61 C84 C85 177.2(5) . .
N1 C84 C85 C8 -124.8(5) . .
C61 C84 C85 C8 55.9(5) . .
N1 C84 C85 C9 -3.6(7) . .
C61 C84 C85 C9 177.2(5) . .
N1 C84 C85 C10 117.0(5) . .
C61 C84 C85 C10 -62.3(5) . .
C63 C64 C86 C87 -1.6(7) . .
C63 C64 C86 C49 178.2(5) . .
C14 C49 C86 C87 -115.2(5) . .
C13 C49 C86 C87 120.6(5) . .
C14 C49 C86 C64 65.0(6) . .
C13 C49 C86 C64 -59.2(6) . .
C64 C86 C87 C88 3.5(7) . .
C49 C86 C87 C88 -176.3(4) . .
C64 C86 C87 N1 176.5(4) . .
C49 C86 C87 N1 -3.4(6) . .
C63 C62 C88 C87 1.0(7) . .
K8 C62 C88 C87 80.1(4) 3_756 .
C63 C62 C88 C48 -177.8(4) . .
K8 C62 C88 C48 -98.7(4) 3_756 .
C86 C87 C88 C62 -3.2(7) . .
N1 C87 C88 C62 -176.1(4) . .
C86 C87 C88 C48 175.6(4) . .
N1 C87 C88 C48 2.7(6) . .
C12 C48 C88 C62 -51.6(6) . .
C11 C48 C88 C62 72.8(5) . .
C12 C48 C88 C87 129.6(5) . .
C11 C48 C88 C87 -106.0(5) . .
C73 C74 C89 C90 -3.8(7) . .
C73 C74 C89 C55 172.8(5) . .
C31 C55 C89 C90 106.6(6) . .
C32 C55 C89 C90 -129.1(5) . .
C31 C55 C89 C74 -69.9(6) . .
C32 C55 C89 C74 54.4(7) . .
C74 C89 C90 C91 7.1(7) . .
C55 C89 C90 C91 -169.4(4) . .
C74 C89 C90 N6 178.7(4) . .
C55 C89 C90 N6 2.2(7) . .
C73 C72 C91 C90 1.1(8) . .
K9 C72 C91 C90 81.9(4) . .
C73 C72 C91 C54 -177.6(5) . .
K9 C72 C91 C54 -96.8(4) . .
C89 C90 C91 C72 -5.8(7) . .
N6 C90 C91 C72 -177.5(4) . .
C89 C90 C91 C54 172.8(5) . .
N6 C90 C91 C54 1.1(7) . .
C29 C54 C91 C72 64.2(7) . .
C30 C54 C91 C72 -58.2(7) . .
C29 C54 C91 C90 -114.5(6) . .
C30 C54 C91 C90 123.2(5) . .
C94 C75 C92 N6 1.0(8) . .
C94 C75 C92 C93 -178.6(5) . .
N6 C92 C93 C34 64.1(11) . .
C75 C92 C93 C34 -116.4(10) . .
N6 C92 C93 C37 -119.0(6) . .
C75 C92 C93 C37 60.5(6) . .
N6 C92 C93 C35 120.2(6) . .
C75 C92 C93 C35 -60.3(6) . .
N6 C92 C93 C33 1.2(8) . .
C75 C92 C93 C33 -179.3(5) . .
N6 C92 C93 C38 -63.3(11) . .
C75 C92 C93 C38 116.3(10) . .
N6 C92 C93 C36 -172.5(11) . .
C75 C92 C93 C36 7.1(11) . .
C92 C75 C94 N5 -1.0(8) . .
C92 C75 C94 C95 179.4(5) . .
N5 C94 C95 C39 -118.9(5) . .
C75 C94 C95 C39 60.8(5) . .
N5 C94 C95 C41 3.1(7) . .
C75 C94 C95 C41 -177.3(4) . .
N5 C94 C95 C40 122.7(5) . .
C75 C94 C95 C40 -57.7(6) . .
C77 C78 C96 C97 -1.1(7) . .
K8 C78 C96 C97 -80.4(4) . .
C77 C78 C96 C56 177.4(5) . .
K8 C78 C96 C56 98.1(4) . .
C42 C56 C96 C97 -134.0(5) . .
C43 C56 C96 C97 103.3(5) . .
C42 C56 C96 C78 47.6(6) . .
C43 C56 C96 C78 -75.1(6) . .
C78 C96 C97 C98 3.5(7) . .
C56 C96 C97 C98 -174.9(4) . .
C78 C96 C97 N5 175.7(4) . .
C56 C96 C97 N5 -2.7(7) . .
C77 C76 C98 C97 1.0(7) . .
C77 C76 C98 C57 -177.9(5) . .
C96 C97 C98 C76 -3.5(7) . .
N5 C97 C98 C76 -175.7(4) . .
C96 C97 C98 C57 175.4(4) . .
N5 C97 C98 C57 3.2(6) . .
C45 C57 C98 C76 64.5(6) . .
C44 C57 C98 C76 -57.8(6) . .
C45 C57 C98 C97 -114.3(5) . .
C44 C57 C98 C97 123.4(5) . .
C66 C67 C99 C100 -0.4(7) . .
K7 C67 C99 C100 -80.0(4) . .
C66 C67 C99 C51 -179.7(5) . .
K7 C67 C99 C51 100.7(4) . .
C18 C51 C99 C100 -142.6(5) . .
C17 C51 C99 C100 92.9(5) . .
C18 C51 C99 C67 36.7(6) . .
C17 C51 C99 C67 -87.8(6) . .
C67 C99 C100 C101 1.9(7) . .
C51 C99 C100 C101 -178.8(4) . .
C67 C99 C100 N3 175.8(4) . .
C51 C99 C100 N3 -4.8(6) . .
C99 C100 C101 C65 -2.0(7) . .
N3 C100 C101 C65 -176.0(4) . .
C99 C100 C101 C50 175.6(5) . .
N3 C100 C101 C50 1.6(7) . .
C66 C65 C101 C100 0.7(7) . .
C66 C65 C101 C50 -176.9(5) . .
C15 C50 C101 C100 -111.9(5) . .
C16 C50 C101 C100 123.3(5) . .
C15 C50 C101 C65 65.7(6) . .
C16 C50 C101 C65 -59.2(6) . .
C104 C68 C102 N3 -2.8(8) . .
C104 C68 C102 C103 175.3(5) . .
N3 C102 C103 C21 -125.9(5) . .
C68 C102 C103 C21 56.1(5) . .
N3 C102 C103 C19 -4.8(7) . .
C68 C102 C103 C19 177.3(4) . .
N3 C102 C103 C20 114.7(5) . .
C68 C102 C103 C20 -63.3(5) . .
C102 C68 C104 N4 0.9(8) . .
C102 C68 C104 C105 -178.8(5) . .
N4 C104 C105 C23 -120.8(5) . .
C68 C104 C105 C23 58.8(5) . .
N4 C104 C105 C24 0.3(7) . .
C68 C104 C105 C24 179.9(5) . .
N4 C104 C105 C22 120.8(5) . .
C68 C104 C105 C22 -59.6(5) . .
C70 C71 C106 C107 0.9(8) . .
K9 C71 C106 C107 74.6(4) . .
C70 C71 C106 C53 -178.1(5) . .
K9 C71 C106 C53 -104.4(4) . .
C27 C53 C106 C71 61.8(6) . .
C28 C53 C106 C71 -61.8(6) . .
C27 C53 C106 C107 -117.2(5) . .
C28 C53 C106 C107 119.2(5) . .
C71 C106 C107 C108 -1.5(7) . .
C53 C106 C107 C108 177.5(4) . .
C71 C106 C107 N4 -174.8(4) . .
C53 C106 C107 N4 4.2(7) . .
C70 C69 C108 C107 -0.8(8) . .
C70 C69 C108 C52 179.5(5) . .
C106 C107 C108 C69 1.4(7) . .
N4 C107 C108 C69 174.7(4) . .
C106 C107 C108 C52 -178.9(5) . .
N4 C107 C108 C52 -5.7(7) . .
C25 C52 C108 C69 -83.3(7) . .
C26 C52 C108 C69 39.2(8) . .
C25 C52 C108 C107 97.1(6) . .
C26 C52 C108 C107 -140.5(6) . .
C61 C84 N1 C87 -178.6(4) . .
C85 C84 N1 C87 2.2(7) . .
C61 C84 N1 Ni1 0.8(6) . .
C85 C84 N1 Ni1 -178.4(3) . .
C86 C87 N1 C84 96.9(5) . .
C88 C87 N1 C84 -90.0(5) . .
C86 C87 N1 Ni1 -82.6(4) . .
C88 C87 N1 Ni1 90.5(4) . .
C61 C82 N2 C80 -174.2(4) . .
C83 C82 N2 C80 7.0(7) . .
C61 C82 N2 Ni1 0.1(6) . .
C83 C82 N2 Ni1 -178.7(4) . .
C79 C80 N2 C82 -100.5(5) . .
C81 C80 N2 C82 86.7(6) . .
C79 C80 N2 Ni1 84.4(4) . .
C81 C80 N2 Ni1 -88.4(4) . .
C68 C102 N3 C100 179.3(4) . .
C103 C102 N3 C100 1.5(7) . .
C68 C102 N3 Ni2 2.1(6) . .
C103 C102 N3 Ni2 -175.7(3) . .
C101 C100 N3 C102 -96.0(5) . .
C99 C100 N3 C102 89.8(5) . .
C101 C100 N3 Ni2 81.6(4) . .
C99 C100 N3 Ni2 -92.7(4) . .
C68 C104 N4 C107 -178.1(4) . .
C105 C104 N4 C107 1.5(7) . .
C68 C104 N4 Ni2 1.5(6) . .
C105 C104 N4 Ni2 -178.9(4) . .
C106 C107 N4 C104 -98.9(6) . .
C108 C107 N4 C104 87.6(6) . .
C106 C107 N4 Ni2 81.4(5) . .
C108 C107 N4 Ni2 -92.1(4) . .
C75 C94 N5 C97 179.2(4) . .
C95 C94 N5 C97 -1.3(7) . .
C75 C94 N5 Ni3 -0.8(6) . .
C95 C94 N5 Ni3 178.8(3) . .
C96 C97 N5 C94 90.5(5) . .
C98 C97 N5 C94 -97.2(5) . .
C96 C97 N5 Ni3 -89.5(4) . .
C98 C97 N5 Ni3 82.8(4) . .
C75 C92 N6 C90 -179.8(4) . .
C93 C92 N6 C90 -0.3(7) . .
C75 C92 N6 Ni3 0.8(6) . .
C93 C92 N6 Ni3 -179.7(4) . .
C89 C90 N6 C92 93.2(6) . .
C91 C90 N6 C92 -94.9(6) . .
C89 C90 N6 Ni3 -87.3(4) . .
C91 C90 N6 Ni3 84.6(4) . .
C60 C59 K7 O4 135.5(3) . .
C58 C59 K7 O4 -104.8(3) . .
C60 C59 K7 O2 -49.0(3) . .
C58 C59 K7 O2 70.8(3) . .
C60 C59 K7 O3 -40.4(4) . .
C58 C59 K7 O3 79.3(4) . .
C60 C59 K7 O5 -175.5(3) . .
C58 C59 K7 O5 -55.8(3) . .
C60 C59 K7 C109 -47.7(3) . .
C58 C59 K7 C109 72.1(3) . .
C60 C59 K7 C110 160.7(3) . .
C58 C59 K7 C110 -79.5(3) . .
C60 C59 K7 C58 -119.7(5) . .
C60 C59 K7 C67 60.7(3) . .
C58 C59 K7 C67 -179.6(3) . .
C60 C59 K7 C66 59.5(3) . .
C58 C59 K7 C66 179.2(4) . .
C59 C58 K7 O4 80.6(3) . .
C81 C58 K7 O4 -159.1(3) . .
C59 C58 K7 O2 -104.0(3) . .
C81 C58 K7 O2 16.3(3) . .
C59 C58 K7 O3 -116.3(3) . .
C81 C58 K7 O3 4.0(4) . .
C59 C58 K7 O5 125.1(3) . .
C81 C58 K7 O5 -114.6(3) . .
C59 C58 K7 C109 -112.4(3) . .
C81 C58 K7 C109 7.9(3) . .
C59 C58 K7 C110 104.6(3) . .
C81 C58 K7 C110 -135.1(3) . .
C81 C58 K7 C59 120.3(5) . .
C59 C58 K7 C67 0.5(4) . .
C81 C58 K7 C67 120.8(3) . .
C59 C58 K7 C66 -0.8(3) . .
C81 C58 K7 C66 119.5(3) . .
C66 C67 K7 O4 -102.1(3) . .
C99 C67 K7 O4 19.2(3) . .
C66 C67 K7 O2 79.0(3) . .
C99 C67 K7 O2 -159.7(3) . .
C66 C67 K7 O3 126.3(3) . .
C99 C67 K7 O3 -112.4(3) . .
C66 C67 K7 O5 -107.9(3) . .
C99 C67 K7 O5 13.4(4) . .
C66 C67 K7 C109 104.9(3) . .
C99 C67 K7 C109 -133.8(3) . .
C66 C67 K7 C110 -106.8(3) . .
C99 C67 K7 C110 14.5(4) . .
C66 C67 K7 C59 -3.0(4) . .
C99 C67 K7 C59 118.3(3) . .
C66 C67 K7 C58 -3.2(4) . .
C99 C67 K7 C58 118.1(3) . .
C99 C67 K7 C66 121.3(5) . .
C65 C66 K7 O4 -48.1(3) . .
C67 C66 K7 O4 72.8(3) . .
C65 C66 K7 O2 131.2(3) . .
C67 C66 K7 O2 -108.0(3) . .
C65 C66 K7 O3 -178.5(3) . .
C67 C66 K7 O3 -57.6(3) . .
C65 C66 K7 O5 -33.2(4) . .
C67 C66 K7 O5 87.6(4) . .
C65 C66 K7 C109 156.6(3) . .
C67 C66 K7 C109 -82.6(3) . .
C65 C66 K7 C110 -43.1(3) . .
C67 C66 K7 C110 77.8(3) . .
C65 C66 K7 C59 56.0(3) . .
C67 C66 K7 C59 176.9(4) . .
C65 C66 K7 C58 56.4(3) . .
C67 C66 K7 C58 177.2(3) . .
C65 C66 K7 C67 -120.8(5) . .
C77 C78 K8 O9 -103.2(3) . .
C96 C78 K8 O9 17.8(3) . .
C77 C78 K8 O1 82.4(3) . 3_756
C96 C78 K8 O1 -156.5(3) . 3_756
C77 C78 K8 O7 -117.0(3) . .
C96 C78 K8 O7 4.0(4) . .
C77 C78 K8 O3 124.1(3) . 3_756
C96 C78 K8 O3 -114.9(3) . 3_756
C77 C78 K8 C109 105.3(3) . 3_756
C96 C78 K8 C109 -133.7(3) . 3_756
C77 C78 K8 C111 -111.2(3) . .
C96 C78 K8 C111 9.8(3) . .
C96 C78 K8 C77 121.0(5) . .
C77 C78 K8 C62 -2.7(4) . 3_756
C96 C78 K8 C62 118.3(3) . 3_756
C77 C78 K8 C63 -4.7(3) . 3_756
C96 C78 K8 C63 116.3(3) . 3_756
C78 C77 K8 O9 73.0(3) . .
C76 C77 K8 O9 -46.5(3) . .
C78 C77 K8 O1 -101.9(3) . 3_756
C76 C77 K8 O1 138.6(3) . 3_756
C78 C77 K8 O7 81.7(4) . .
C76 C77 K8 O7 -37.8(4) . .
C78 C77 K8 O3 -53.8(3) . 3_756
C76 C77 K8 O3 -173.3(3) . 3_756
C78 C77 K8 C109 -76.7(3) . 3_756
C76 C77 K8 C109 163.8(3) . 3_756
C78 C77 K8 C111 75.3(3) . .
C76 C77 K8 C111 -44.2(3) . .
C76 C77 K8 C78 -119.5(5) . .
C78 C77 K8 C62 177.9(3) . 3_756
C76 C77 K8 C62 58.4(3) . 3_756
C78 C77 K8 C63 175.6(3) . 3_756
C76 C77 K8 C63 56.1(3) . 3_756
C71 C70 K9 O6 -59.3(4) . .
C69 C70 K9 O6 60.5(4) . .
C71 C70 K9 O8 142.3(4) . .
C69 C70 K9 O8 -98.0(4) . .
C71 C70 K9 O7 101.6(4) . .
C69 C70 K9 O7 -138.6(4) . .
C71 C70 K9 O5 -53.4(5) . .
C69 C70 K9 O5 66.4(4) . .
C71 C70 K9 C111 122.8(4) . .
C69 C70 K9 C111 -117.4(4) . .
C71 C70 K9 C110 -57.2(4) . .
C69 C70 K9 C110 62.6(4) . .
C71 C70 K9 C72 -156.8(3) . .
C69 C70 K9 C72 -37.0(5) . .
C71 C70 K9 C73 -137.3(4) . .
C69 C70 K9 C73 -17.5(4) . .
C69 C70 K9 C71 119.8(6) . .
C73 C72 K9 O6 -49.5(3) . .
C91 C72 K9 O6 -170.7(3) . .
C73 C72 K9 O8 108.2(3) . .
C91 C72 K9 O8 -13.1(3) . .
C73 C72 K9 O7 124.5(3) . .
C91 C72 K9 O7 3.3(4) . .
C73 C72 K9 O5 -82.7(3) . .
C91 C72 K9 O5 156.1(4) . .
C73 C72 K9 C111 116.1(3) . .
C91 C72 K9 C111 -5.1(4) . .
C73 C72 K9 C110 -65.4(3) . .
C91 C72 K9 C110 173.4(4) . .
C73 C72 K9 C70 43.1(4) . .
C91 C72 K9 C70 -78.1(4) . .
C91 C72 K9 C73 -121.2(5) . .
C73 C72 K9 C71 9.1(7) . .
C91 C72 K9 C71 -112.1(5) . .
C72 C73 K9 O6 130.9(3) . .
C74 C73 K9 O6 -108.6(3) . .
C72 C73 K9 O8 -67.4(3) . .
C74 C73 K9 O8 53.1(3) . .
C72 C73 K9 O7 -70.2(4) . .
C74 C73 K9 O7 50.3(4) . .
C72 C73 K9 O5 85.6(3) . .
C74 C73 K9 O5 -153.9(4) . .
C72 C73 K9 C111 -68.6(3) . .
C74 C73 K9 C111 51.8(3) . .
C72 C73 K9 C110 109.1(3) . .
C74 C73 K9 C110 -130.4(3) . .
C72 C73 K9 C70 -150.8(3) . .
C74 C73 K9 C70 -30.4(4) . .
C74 C73 K9 C72 120.5(5) . .
C72 C73 K9 C71 -176.0(3) . .
C74 C73 K9 C71 -55.5(4) . .
C70 C71 K9 O6 116.3(4) . .
C106 C71 K9 O6 -4.9(3) . .
C70 C71 K9 O8 -39.9(4) . .
C106 C71 K9 O8 -161.1(4) . .
C70 C71 K9 O7 -67.8(4) . .
C106 C71 K9 O7 170.9(4) . .
C70 C71 K9 O5 138.3(4) . .
C106 C71 K9 O5 17.0(4) . .
C70 C71 K9 C111 -54.0(4) . .
C106 C71 K9 C111 -175.2(4) . .
C70 C71 K9 C110 126.8(4) . .
C106 C71 K9 C110 5.6(4) . .
C106 C71 K9 C70 -121.2(6) . .
C70 C71 K9 C72 54.3(6) . .
C106 C71 K9 C72 -66.9(7) . .
C70 C71 K9 C73 60.0(4) . .
C106 C71 K9 C73 -61.2(5) . .
C82 N2 Ni1 N1 -0.9(4) . .
C80 N2 Ni1 N1 174.1(3) . .
C82 N2 Ni1 O1 177.1(5) . .
C80 N2 Ni1 O1 -7.8(8) . .
C82 N2 Ni1 O2 -178.8(4) . .
C80 N2 Ni1 O2 -3.7(3) . .
C82 N2 Ni1 C109 -178.2(3) . .
C80 N2 Ni1 C109 -3.2(4) . .
C84 N1 Ni1 N2 0.5(4) . .
C87 N1 Ni1 N2 179.9(3) . .
C84 N1 Ni1 O1 -179.0(4) . .
C87 N1 Ni1 O1 0.4(3) . .
C84 N1 Ni1 O2 172.0(5) . .
C87 N1 Ni1 O2 -8.6(8) . .
C84 N1 Ni1 C109 177.8(3) . .
C87 N1 Ni1 C109 -2.8(4) . .
C102 N3 Ni2 N4 -0.2(4) . .
C100 N3 Ni2 N4 -177.7(3) . .
C102 N3 Ni2 O4 -178.0(4) . .
C100 N3 Ni2 O4 4.5(3) . .
C102 N3 Ni2 O6 173.3(5) . .
C100 N3 Ni2 O6 -4.2(8) . .
C102 N3 Ni2 C110 -178.7(3) . .
C100 N3 Ni2 C110 3.8(4) . .
C104 N4 Ni2 N3 -1.6(4) . .
C107 N4 Ni2 N3 178.0(3) . .
C104 N4 Ni2 O4 169.2(5) . .
C107 N4 Ni2 O4 -11.1(8) . .
C104 N4 Ni2 O6 -180.0(4) . .
C107 N4 Ni2 O6 -0.3(3) . .
C104 N4 Ni2 C110 176.8(3) . .
C107 N4 Ni2 C110 -3.5(4) . .
C94 N5 Ni3 N6 1.8(4) . .
C97 N5 Ni3 N6 -178.1(3) . .
C94 N5 Ni3 O9 -177.8(4) . .
C97 N5 Ni3 O9 2.3(3) . .
C94 N5 Ni3 O8 -171.5(5) . .
C97 N5 Ni3 O8 8.6(8) . .
C94 N5 Ni3 C111 -174.3(3) . .
C97 N5 Ni3 C111 5.8(4) . .
C92 N6 Ni3 N5 -1.8(4) . .
C90 N6 Ni3 N5 178.7(3) . .
C92 N6 Ni3 O9 176.5(5) . .
C90 N6 Ni3 O9 -3.0(8) . .
C92 N6 Ni3 O8 176.5(4) . .
C90 N6 Ni3 O8 -3.0(3) . .
C92 N6 Ni3 C111 174.2(4) . .
C90 N6 Ni3 C111 -5.2(4) . .
N2 Ni1 C109 O2 -1.0(3) . .
N1 Ni1 C109 O2 -177.4(2) . .
O1 Ni1 C109 O2 177.0(4) . .
N2 Ni1 C109 O1 -178.0(2) . .
N1 Ni1 C109 O1 5.6(3) . .
O2 Ni1 C109 O1 -177.0(4) . .
N2 Ni1 C109 K8 165.20(16) . 3_756
N1 Ni1 C109 K8 -11.3(3) . 3_756
O1 Ni1 C109 K8 -16.85(18) . 3_756
O2 Ni1 C109 K8 166.2(3) . 3_756
N2 Ni1 C109 K7 14.5(3) . .
N1 Ni1 C109 K7 -161.96(16) . .
O1 Ni1 C109 K7 -167.6(3) . .
O2 Ni1 C109 K7 15.46(18) . .
O4 K7 C109 O3 -21.4(4) . .
O2 K7 C109 O3 168.7(4) . .
O5 K7 C109 O3 -82.1(3) . .
C110 K7 C109 O3 -60.9(3) . .
C59 K7 C109 O3 165.7(3) . .
C58 K7 C109 O3 -171.7(3) . .
C67 K7 C109 O3 64.9(3) . .
C66 K7 C109 O3 88.5(3) . .
O4 K7 C109 O2 169.9(3) . .
O3 K7 C109 O2 -168.7(4) . .
O5 K7 C109 O2 109.2(3) . .
C110 K7 C109 O2 130.4(3) . .
C59 K7 C109 O2 -3.0(3) . .
C58 K7 C109 O2 19.6(3) . .
C67 K7 C109 O2 -103.8(3) . .
C66 K7 C109 O2 -80.2(3) . .
O4 K7 C109 O1 116.3(10) . .
O2 K7 C109 O1 -53.6(10) . .
O3 K7 C109 O1 137.7(12) . .
O5 K7 C109 O1 55.6(11) . .
C110 K7 C109 O1 76.8(11) . .
C59 K7 C109 O1 -56.6(11) . .
C58 K7 C109 O1 -34.0(11) . .
C67 K7 C109 O1 -157.4(10) . .
C66 K7 C109 O1 -133.8(11) . .
O4 K7 C109 Ni1 155.02(19) . .
O2 K7 C109 Ni1 -14.83(18) . .
O3 K7 C109 Ni1 176.5(4) . .
O5 K7 C109 Ni1 94.38(18) . .
C110 K7 C109 Ni1 115.6(2) . .
C59 K7 C109 Ni1 -17.8(2) . .
C58 K7 C109 Ni1 4.79(19) . .
C67 K7 C109 Ni1 -118.64(18) . .
C66 K7 C109 Ni1 -95.04(19) . .
O4 K7 C109 K8 11.1(4) . 3_756
O2 K7 C109 K8 -158.7(4) . 3_756
O3 K7 C109 K8 32.6(2) . 3_756
O5 K7 C109 K8 -49.5(2) . 3_756
C110 K7 C109 K8 -28.3(3) . 3_756
C59 K7 C109 K8 -161.71(19) . 3_756
C58 K7 C109 K8 -139.10(19) . 3_756
C67 K7 C109 K8 97.5(2) . 3_756
C66 K7 C109 K8 121.1(2) . 3_756
O3 C109 O1 Ni1 175.9(4) . .
O2 C109 O1 Ni1 -2.7(4) . .
K8 C109 O1 Ni1 161.07(19) 3_756 .
K7 C109 O1 Ni1 44.8(11) . .
O3 C109 O1 K8 14.9(5) . 3_756
O2 C109 O1 K8 -163.7(3) . 3_756
Ni1 C109 O1 K8 -161.07(19) . 3_756
K7 C109 O1 K8 -116.3(10) . 3_756
N2 Ni1 O1 C109 6.2(7) . .
N1 Ni1 O1 C109 -175.8(3) . .
O2 Ni1 O1 C109 1.8(2) . .
N2 Ni1 O1 K8 120.5(6) . 3_756
N1 Ni1 O1 K8 -61.5(5) . 3_756
O2 Ni1 O1 K8 116.1(5) . 3_756
C109 Ni1 O1 K8 114.3(5) . 3_756
O3 C109 O2 Ni1 -176.0(4) . .
O1 C109 O2 Ni1 2.6(4) . .
K8 C109 O2 Ni1 -43.4(10) 3_756 .
K7 C109 O2 Ni1 -163.36(19) . .
O3 C109 O2 K7 -12.6(5) . .
O1 C109 O2 K7 166.0(3) . .
Ni1 C109 O2 K7 163.36(19) . .
K8 C109 O2 K7 120.0(9) 3_756 .
N2 Ni1 O2 C109 179.3(3) . .
N1 Ni1 O2 C109 7.7(7) . .
O1 Ni1 O2 C109 -1.8(2) . .
N2 Ni1 O2 K7 69.0(5) . .
N1 Ni1 O2 K7 -102.5(7) . .
O1 Ni1 O2 K7 -112.1(5) . .
C109 Ni1 O2 K7 -110.2(6) . .
O3 K7 O2 C109 6.0(2) . .
O5 K7 O2 C109 -88.3(3) . .
C110 K7 O2 C109 -83.9(3) . .
C59 K7 O2 C109 177.1(3) . .
C58 K7 O2 C109 -159.7(3) . .
C67 K7 O2 C109 84.4(3) . .
C66 K7 O2 C109 107.5(3) . .
O3 K7 O2 Ni1 115.4(5) . .
O5 K7 O2 Ni1 21.1(6) . .
C109 K7 O2 Ni1 109.4(6) . .
C110 K7 O2 Ni1 25.5(6) . .
C59 K7 O2 Ni1 -73.6(5) . .
C58 K7 O2 Ni1 -50.3(5) . .
C67 K7 O2 Ni1 -166.3(5) . .
C66 K7 O2 Ni1 -143.1(5) . .
O2 C109 O3 K7 11.8(5) . .
O1 C109 O3 K7 -166.6(4) . .
K8 C109 O3 K7 -153.28(13) 3_756 .
O2 C109 O3 K8 165.1(4) . 3_756
O1 C109 O3 K8 -13.3(5) . 3_756
K7 C109 O3 K8 153.28(13) . 3_756
O4 K7 O3 C109 167.7(3) . .
O2 K7 O3 C109 -6.3(3) . .
O5 K7 O3 C109 111.2(3) . .
C110 K7 O3 C109 136.8(3) . .
C59 K7 O3 C109 -17.6(3) . .
C58 K7 O3 C109 9.6(3) . .
C67 K7 O3 C109 -119.1(3) . .
C66 K7 O3 C109 -99.8(3) . .
O4 K7 O3 K8 84.7(3) . 3_756
O2 K7 O3 K8 -89.4(3) . 3_756
O5 K7 O3 K8 28.1(3) . 3_756
C109 K7 O3 K8 -83.1(4) . 3_756
C110 K7 O3 K8 53.7(3) . 3_756
C59 K7 O3 K8 -100.7(3) . 3_756
C58 K7 O3 K8 -73.4(3) . 3_756
C67 K7 O3 K8 157.9(3) . 3_756
C66 K7 O3 K8 177.1(3) . 3_756
N3 Ni2 C110 O4 1.2(4) . .
N4 Ni2 C110 O4 -176.8(2) . .
O6 Ni2 C110 O4 177.6(4) . .
N3 Ni2 C110 O6 -176.4(3) . .
N4 Ni2 C110 O6 5.6(4) . .
O4 Ni2 C110 O6 -177.6(4) . .
N3 Ni2 C110 K7 11.5(3) . .
N4 Ni2 C110 K7 -166.48(17) . .
O4 Ni2 C110 K7 10.28(18) . .
O6 Ni2 C110 K7 -172.1(4) . .
N3 Ni2 C110 K9 -175.75(16) . .
N4 Ni2 C110 K9 6.3(3) . .
O4 Ni2 C110 K9 -176.9(3) . .
O6 Ni2 C110 K9 0.68(19) . .
O4 K7 C110 O5 171.6(5) . .
O2 K7 C110 O5 -8.7(4) . .
O3 K7 C110 O5 -75.2(3) . .
C109 K7 C110 O5 -49.7(4) . .
C59 K7 C110 O5 84.5(3) . .
C58 K7 C110 O5 61.0(3) . .
C67 K7 C110 O5 -177.6(3) . .
C66 K7 C110 O5 159.8(3) . .
O2 K7 C110 O4 179.7(2) . .
O3 K7 C110 O4 113.2(3) . .
O5 K7 C110 O4 -171.6(5) . .
C109 K7 C110 O4 138.7(3) . .
C59 K7 C110 O4 -87.1(3) . .
C58 K7 C110 O4 -110.6(3) . .
C67 K7 C110 O4 10.8(3) . .
C66 K7 C110 O4 -11.8(3) . .
O4 K7 C110 O6 -37.1(12) . .
O2 K7 C110 O6 142.6(12) . .
O3 K7 C110 O6 76.2(13) . .
O5 K7 C110 O6 151.3(15) . .
C109 K7 C110 O6 101.7(13) . .
C59 K7 C110 O6 -124.2(13) . .
C58 K7 C110 O6 -147.6(13) . .
C67 K7 C110 O6 -26.3(13) . .
C66 K7 C110 O6 -48.8(13) . .
O4 K7 C110 Ni2 -9.95(17) . .
O2 K7 C110 Ni2 169.73(15) . .
O3 K7 C110 Ni2 103.29(18) . .
O5 K7 C110 Ni2 178.5(4) . .
C109 K7 C110 Ni2 128.77(19) . .
C59 K7 C110 Ni2 -97.09(19) . .
C58 K7 C110 Ni2 -120.52(18) . .
C67 K7 C110 Ni2 0.8(2) . .
C66 K7 C110 Ni2 -21.7(2) . .
O4 K7 C110 K9 179.9(4) . .
O2 K7 C110 K9 -0.4(4) . .
O3 K7 C110 K9 -66.9(3) . .
O5 K7 C110 K9 8.29(19) . .
C109 K7 C110 K9 -41.4(3) . .
C59 K7 C110 K9 92.7(2) . .
C58 K7 C110 K9 69.3(2) . .
C67 K7 C110 K9 -169.3(2) . .
C66 K7 C110 K9 168.1(2) . .
O6 K9 C110 O5 177.7(5) . .
O8 K9 C110 O5 -57.7(4) . .
O7 K9 C110 O5 112.8(4) . .
C70 K9 C110 O5 172.6(3) . .
C72 K9 C110 O5 -43.2(3) . .
C73 K9 C110 O5 -65.8(3) . .
C71 K9 C110 O5 152.8(3) . .
O6 K9 C110 O4 -10.8(11) . .
O8 K9 C110 O4 113.8(12) . .
O7 K9 C110 O4 -75.7(14) . .
O5 K9 C110 O4 171.5(15) . .
C70 K9 C110 O4 -15.9(13) . .
C72 K9 C110 O4 128.3(13) . .
C73 K9 C110 O4 105.7(13) . .
C71 K9 C110 O4 -35.7(13) . .
O8 K9 C110 O6 124.5(3) . .
O7 K9 C110 O6 -64.9(5) . .
O5 K9 C110 O6 -177.7(5) . .
C70 K9 C110 O6 -5.1(3) . .
C72 K9 C110 O6 139.1(3) . .
C73 K9 C110 O6 116.5(3) . .
C71 K9 C110 O6 -25.0(3) . .
O6 K9 C110 Ni2 -0.68(19) . .
O8 K9 C110 Ni2 123.9(3) . .
O7 K9 C110 Ni2 -65.6(4) . .
O5 K9 C110 Ni2 -178.4(4) . .
C70 K9 C110 Ni2 -5.8(2) . .
C72 K9 C110 Ni2 138.4(2) . .
C73 K9 C110 Ni2 115.8(2) . .
C71 K9 C110 Ni2 -25.6(2) . .
O6 K9 C110 K7 169.6(4) . .
O8 K9 C110 K7 -65.9(4) . .
O7 K9 C110 K7 104.7(4) . .
O5 K9 C110 K7 -8.15(19) . .
C70 K9 C110 K7 164.5(2) . .
C72 K9 C110 K7 -51.3(2) . .
C73 K9 C110 K7 -73.9(2) . .
C71 K9 C110 K7 144.6(2) . .
O5 C110 O4 Ni2 -178.2(4) . .
O6 C110 O4 Ni2 2.1(4) . .
K7 C110 O4 Ni2 -168.76(19) . .
K9 C110 O4 Ni2 11.5(13) . .
O5 C110 O4 K7 -9.4(5) . .
O6 C110 O4 K7 170.9(3) . .
Ni2 C110 O4 K7 168.76(19) . .
K9 C110 O4 K7 -179.8(11) . .
N3 Ni2 O4 C110 -179.1(3) . .
N4 Ni2 O4 C110 10.0(8) . .
O6 Ni2 O4 C110 -1.5(3) . .
N3 Ni2 O4 K7 56.3(7) . .
N4 Ni2 O4 K7 -114.6(8) . .
O6 Ni2 O4 K7 -126.0(7) . .
C110 Ni2 O4 K7 -124.6(8) . .
O3 K7 O4 C110 -86.3(3) . .
O5 K7 O4 C110 4.5(2) . .
C109 K7 O4 C110 -75.0(4) . .
C59 K7 O4 C110 97.9(3) . .
C58 K7 O4 C110 74.2(3) . .
C67 K7 O4 C110 -168.9(3) . .
C66 K7 O4 C110 168.4(3) . .
O3 K7 O4 Ni2 37.6(7) . .
O5 K7 O4 Ni2 128.4(7) . .
C109 K7 O4 Ni2 48.9(8) . .
C110 K7 O4 Ni2 123.9(8) . .
C59 K7 O4 Ni2 -138.1(7) . .
C58 K7 O4 Ni2 -161.8(7) . .
C67 K7 O4 Ni2 -45.0(7) . .
C66 K7 O4 Ni2 -67.7(7) . .
O4 C110 O5 K7 8.7(5) . .
O6 C110 O5 K7 -171.7(4) . .
K9 C110 O5 K7 -173.93(14) . .
O4 C110 O5 K9 -177.4(4) . .
O6 C110 O5 K9 2.3(5) . .
K7 C110 O5 K9 173.93(14) . .
O4 K7 O5 C110 -4.7(3) . .
O2 K7 O5 C110 174.6(3) . .
O3 K7 O5 C110 118.2(3) . .
C109 K7 O5 C110 144.6(3) . .
C59 K7 O5 C110 -100.1(3) . .
C58 K7 O5 C110 -119.6(3) . .
C67 K7 O5 C110 2.8(3) . .
C66 K7 O5 C110 -24.4(3) . .
O6 K9 O5 C110 -1.3(3) . .
O8 K9 O5 C110 147.1(3) . .
O7 K9 O5 C110 -124.5(3) . .
C111 K9 O5 C110 179.3(3) . .
C70 K9 O5 C110 -9.3(4) . .
C72 K9 O5 C110 131.5(3) . .
C73 K9 O5 C110 105.2(3) . .
C71 K9 O5 C110 -30.2(3) . .
O5 C110 O6 Ni2 178.2(5) . .
O4 C110 O6 Ni2 -2.1(4) . .
K7 C110 O6 Ni2 30.9(14) . .
K9 C110 O6 Ni2 -179.2(2) . .
O5 C110 O6 K9 -2.6(5) . .
O4 C110 O6 K9 177.1(3) . .
Ni2 C110 O6 K9 179.2(2) . .
K7 C110 O6 K9 -149.9(12) . .
N3 Ni2 O6 C110 10.7(7) . .
N4 Ni2 O6 C110 -175.8(3) . .
O4 Ni2 O6 C110 1.4(3) . .
N3 Ni2 O6 K9 -165.1(8) . .
N4 Ni2 O6 K9 8.4(10) . .
O4 Ni2 O6 K9 -174.4(11) . .
C110 Ni2 O6 K9 -175.8(12) . .
O8 K9 O6 C110 -112.5(3) . .
O7 K9 O6 C110 147.6(3) . .
O5 K9 O6 C110 1.2(2) . .
C111 K9 O6 C110 -179.4(3) . .
C70 K9 O6 C110 175.1(3) . .
C72 K9 O6 C110 -40.9(3) . .
C73 K9 O6 C110 -58.8(3) . .
C71 K9 O6 C110 153.8(3) . .
O8 K9 O6 Ni2 63.2(11) . .
O7 K9 O6 Ni2 -36.7(11) . .
O5 K9 O6 Ni2 177.0(11) . .
C111 K9 O6 Ni2 -3.7(13) . .
C110 K9 O6 Ni2 175.8(12) . .
C70 K9 O6 Ni2 -9.1(10) . .
C72 K9 O6 Ni2 134.9(10) . .
C73 K9 O6 Ni2 117.0(10) . .
C71 K9 O6 Ni2 -30.4(10) . .
N5 Ni3 C111 O8 178.7(3) . .
N6 Ni3 C111 O8 4.0(4) . .
O9 Ni3 C111 O8 -175.1(4) . .
N5 Ni3 C111 O9 -6.2(4) . .
N6 Ni3 C111 O9 179.0(2) . .
O8 Ni3 C111 O9 175.1(4) . .
N5 Ni3 C111 K8 5.7(3) . .
N6 Ni3 C111 K8 -169.11(17) . .
O9 Ni3 C111 K8 11.87(18) . .
O8 Ni3 C111 K8 -173.1(4) . .
N5 Ni3 C111 K9 173.10(16) . .
N6 Ni3 C111 K9 -1.7(3) . .
O9 Ni3 C111 K9 179.3(4) . .
O8 Ni3 C111 K9 -5.64(19) . .
O9 K8 C111 O7 173.5(5) . .
O1 K8 C111 O7 -17.9(4) 3_756 .
O3 K8 C111 O7 -85.6(3) 3_756 .
C109 K8 C111 O7 -60.1(4) 3_756 .
C78 K8 C111 O7 -167.8(3) . .
C77 K8 C111 O7 168.0(3) . .
C62 K8 C111 O7 56.3(3) 3_756 .
C63 K8 C111 O7 79.8(3) 3_756 .
O9 K8 C111 O8 -32.4(10) . .
O1 K8 C111 O8 136.1(11) 3_756 .
O7 K8 C111 O8 154.0(14) . .
O3 K8 C111 O8 68.4(12) 3_756 .
C109 K8 C111 O8 93.9(12) 3_756 .
C78 K8 C111 O8 -13.7(12) . .
C77 K8 C111 O8 -37.9(12) . .
C62 K8 C111 O8 -149.7(12) 3_756 .
C63 K8 C111 O8 -126.2(12) 3_756 .
O1 K8 C111 O9 168.6(2) 3_756 .
O7 K8 C111 O9 -173.5(5) . .
O3 K8 C111 O9 100.8(3) 3_756 .
C109 K8 C111 O9 126.3(3) 3_756 .
C78 K8 C111 O9 18.7(3) . .
C77 K8 C111 O9 -5.5(3) . .
C62 K8 C111 O9 -117.3(3) 3_756 .
C63 K8 C111 O9 -93.7(3) 3_756 .
O9 K8 C111 Ni3 -11.64(17) . .
O1 K8 C111 Ni3 156.93(18) 3_756 .
O7 K8 C111 Ni3 174.8(4) . .
O3 K8 C111 Ni3 89.19(19) 3_756 .
C109 K8 C111 Ni3 114.7(2) 3_756 .
C78 K8 C111 Ni3 7.0(2) . .
C77 K8 C111 Ni3 -17.1(2) . .
C62 K8 C111 Ni3 -128.94(18) 3_756 .
C63 K8 C111 Ni3 -105.38(18) 3_756 .
O9 K8 C111 K9 -174.4(4) . .
O1 K8 C111 K9 -5.8(4) 3_756 .
O7 K8 C111 K9 12.1(2) . .
O3 K8 C111 K9 -73.6(3) 3_756 .
C109 K8 C111 K9 -48.0(3) 3_756 .
C78 K8 C111 K9 -155.7(2) . .
C77 K8 C111 K9 -179.9(2) . .
C62 K8 C111 K9 68.3(2) 3_756 .
C63 K8 C111 K9 91.9(2) 3_756 .
O6 K9 C111 O7 -60.3(5) . .
O8 K9 C111 O7 -180.0(5) . .
O5 K9 C111 O7 118.7(3) . .
C70 K9 C111 O7 -54.7(3) . .
C72 K9 C111 O7 160.9(3) . .
C73 K9 C111 O7 -176.9(3) . .
C71 K9 C111 O7 -34.8(3) . .
O6 K9 C111 O8 119.7(4) . .
O7 K9 C111 O8 180.0(5) . .
O5 K9 C111 O8 -61.4(4) . .
C70 K9 C111 O8 125.3(3) . .
C72 K9 C111 O8 -19.1(3) . .
C73 K9 C111 O8 3.1(3) . .
C71 K9 C111 O8 145.1(3) . .
O6 K9 C111 O9 127.6(13) . .
O8 K9 C111 O9 7.9(12) . .
O7 K9 C111 O9 -172.1(16) . .
O5 K9 C111 O9 -53.4(15) . .
C70 K9 C111 O9 133.3(14) . .
C72 K9 C111 O9 -11.1(14) . .
C73 K9 C111 O9 11.0(14) . .
C71 K9 C111 O9 153.1(14) . .
O6 K9 C111 Ni3 125.2(3) . .
O8 K9 C111 Ni3 5.54(19) . .
O7 K9 C111 Ni3 -174.5(4) . .
O5 K9 C111 Ni3 -55.8(4) . .
C70 K9 C111 Ni3 130.9(2) . .
C72 K9 C111 Ni3 -13.5(2) . .
C73 K9 C111 Ni3 8.6(2) . .
C71 K9 C111 Ni3 150.7(2) . .
O6 K9 C111 K8 -72.2(4) . .
O8 K9 C111 K8 168.1(5) . .
O7 K9 C111 K8 -11.9(2) . .
O5 K9 C111 K8 106.7(3) . .
C70 K9 C111 K8 -66.6(3) . .
C72 K9 C111 K8 149.0(2) . .
C73 K9 C111 K8 171.2(2) . .
C71 K9 C111 K8 -46.7(3) . .
O8 C111 O7 K8 -171.3(5) . .
O9 C111 O7 K8 6.5(5) . .
K9 C111 O7 K8 -171.25(14) . .
O8 C111 O7 K9 0.0(5) . .
O9 C111 O7 K9 177.7(4) . .
K8 C111 O7 K9 171.25(14) . .
O9 K8 O7 C111 -3.6(3) . .
O1 K8 O7 C111 169.4(3) 3_756 .
O3 K8 O7 C111 109.9(3) 3_756 .
C109 K8 O7 C111 137.8(3) 3_756 .
C78 K8 O7 C111 14.6(3) . .
C77 K8 O7 C111 -15.3(4) . .
C62 K8 O7 C111 -123.3(3) 3_756 .
C63 K8 O7 C111 -103.9(3) 3_756 .
O6 K9 O7 C111 148.7(3) . .
O8 K9 O7 C111 0.0(3) . .
O5 K9 O7 C111 -113.0(3) . .
C110 K9 O7 C111 -174.4(4) . .
C70 K9 O7 C111 117.3(3) . .
C72 K9 O7 C111 -21.7(3) . .
C73 K9 O7 C111 3.9(4) . .
C71 K9 O7 C111 142.3(3) . .
O7 C111 O8 Ni3 173.7(5) . .
O9 C111 O8 Ni3 -4.3(4) . .
K8 C111 O8 Ni3 24.0(12) . .
K9 C111 O8 Ni3 173.7(2) . .
O7 C111 O8 K9 0.0(6) . .
O9 C111 O8 K9 -178.0(3) . .
Ni3 C111 O8 K9 -173.7(2) . .
K8 C111 O8 K9 -149.7(11) . .
N5 Ni3 O8 C111 -3.7(7) . .
N6 Ni3 O8 C111 -177.0(3) . .
O9 Ni3 O8 C111 3.0(3) . .
N5 Ni3 O8 K9 144.5(7) . .
N6 Ni3 O8 K9 -28.8(9) . .
O9 Ni3 O8 K9 151.3(9) . .
C111 Ni3 O8 K9 148.3(10) . .
O6 K9 O8 C111 -123.2(3) . .
O7 K9 O8 C111 0.0(3) . .
O5 K9 O8 C111 145.8(3) . .
C110 K9 O8 C111 175.3(3) . .
C70 K9 O8 C111 -51.7(3) . .
C72 K9 O8 C111 160.4(3) . .
C73 K9 O8 C111 -177.0(3) . .
C71 K9 O8 C111 -36.7(3) . .
O6 K9 O8 Ni3 89.0(9) . .
O7 K9 O8 Ni3 -147.8(9) . .
O5 K9 O8 Ni3 -2.0(9) . .
C111 K9 O8 Ni3 -147.8(10) . .
C110 K9 O8 Ni3 27.5(10) . .
C70 K9 O8 Ni3 160.5(9) . .
C72 K9 O8 Ni3 12.6(8) . .
C73 K9 O8 Ni3 35.2(8) . .
C71 K9 O8 Ni3 175.5(8) . .
O7 C111 O9 Ni3 -173.8(5) . .
O8 C111 O9 Ni3 4.3(4) . .
K8 C111 O9 Ni3 -166.6(2) . .
K9 C111 O9 Ni3 -2.7(14) . .
O7 C111 O9 K8 -7.2(5) . .
O8 C111 O9 K8 170.9(3) . .
Ni3 C111 O9 K8 166.6(2) . .
K9 C111 O9 K8 163.8(13) . .
N5 Ni3 O9 C111 175.3(3) . .
N6 Ni3 O9 C111 -3.0(8) . .
O8 Ni3 O9 C111 -3.0(3) . .
N5 Ni3 O9 K8 49.9(6) . .
N6 Ni3 O9 K8 -128.5(7) . .
O8 Ni3 O9 K8 -128.4(6) . .
C111 Ni3 O9 K8 -125.4(7) . .
O7 K8 O9 C111 3.4(3) . .
O3 K8 O9 C111 -98.0(3) 3_756 .
C109 K8 O9 C111 -89.4(3) 3_756 .
C78 K8 O9 C111 -161.3(3) . .
C77 K8 O9 C111 174.8(3) . .
C62 K8 O9 C111 67.0(3) 3_756 .
C63 K8 O9 C111 91.5(3) 3_756 .
O7 K8 O9 Ni3 127.9(6) . .
O3 K8 O9 Ni3 26.5(6) 3_756 .
C109 K8 O9 Ni3 35.1(7) 3_756 .
C111 K8 O9 Ni3 124.5(7) . .
C78 K8 O9 Ni3 -36.8(6) . .
C77 K8 O9 Ni3 -60.7(6) . .
C62 K8 O9 Ni3 -168.5(5) 3_756 .
C63 K8 O9 Ni3 -144.0(6) 3_756 .
C201 C202 C203 C204 179.0(10) . .
C202 C203 C204 C205 -177.3(12) . .
C203 C204 C205 C206 -176.9(12) . .
C301 C302 C303 C304 79.8(12) . .
C302 C303 C304 C305 -179.8(8) . .
C303 C304 C305 C306 -176.9(8) . .
C401 C402 C403 C404 175.8(8) . .
C402 C403 C404 C405 -174.0(9) . .
C403 C404 C405 C406 -179.4(10) . .
C501 C502 C503 C504 -61.2(14) . .
C502 C503 C504 C505 -178.9(9) . .
C503 C504 C505 C506 53(2) . .
C601 C602 C603 C604 -69(2) . .
C602 C603 C604 C605 176.9(17) . .
C603 C604 C605 C606 175(2) . .
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 -0.000 0.500 -0.000 163 19 'C6 H14 '
2 -0.000 0.000 0.500 163 19 'C6 H14 '
3 0.491 0.799 0.089 17 2 ' '
4 0.491 0.701 0.589 17 2 ' '
5 0.509 0.299 0.411 17 2 ' '
6 0.509 0.201 0.911 17 2 ' '
