#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/31/4103173.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_4103173
loop_
_publ_author_name
'Stefan Pfirrmann'
'Christian Limberg'
'Christian Herwig'
'Christina Knispel'
'Beatrice Braun'
'Eckhard Bill'
'Reinhard Stösser'
_publ_section_title
;
 A Reduced β-Diketiminato-Ligated Ni3H4 Unit Catalyzing H/D Exchange
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13684
_journal_page_last               13691
_journal_paper_doi               10.1021/ja106266v
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         '2(C58 H84 K N4 Ni2), C7 H16, C6 H14'
_chemical_formula_sum            'C64.5 H99 K N4 Ni2'
_chemical_formula_weight         1087.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3031(14)
_cell_length_b                   21.144(3)
_cell_length_c                   25.310(3)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.25
_cell_volume                     6048.9(13)
_computing_cell_refinement       'Bruker SAINT+ (1999)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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_measurement_device_type  'APEX Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'INCOATEC microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70946
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_correction_T_min  0.7583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         .913
_refine_diff_density_min         -.736
_refine_diff_density_rms         .087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .15(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         11884
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0535
_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)+(0.0485P)²+8.4320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                8671
_reflns_number_total             11884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106266v_si_002.cif
_cod_data_source_block           twin
_cod_original_formula_sum        'C64.50 H99 K N4 Ni2'
_cod_database_code               4103173
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.33092(5) 0.21720(3) 0.20856(2) 0.01686(14) Uani 1 1 d .
Ni2 Ni 0.33456(5) 0.28586(3) 0.28830(2) 0.01500(13) Uani 1 1 d .
H1 H 0.370(5) 0.222(2) 0.270(2) 0.036(15) Uiso 1 1 d .
H2 H 0.264(5) 0.272(3) 0.243(2) 0.040(16) Uiso 1 1 d .
K1 K 0.04759(10) 0.24106(5) 0.26990(5) 0.0302(3) Uani 1 1 d .
N1 N 0.2734(3) 0.13006(18) 0.20114(15) 0.0183(9) Uani 1 1 d .
N2 N 0.4212(3) 0.21388(19) 0.14276(15) 0.0200(9) Uani 1 1 d .
N3 N 0.2714(3) 0.36968(18) 0.29767(15) 0.0163(9) Uani 1 1 d .
N4 N 0.4506(3) 0.29393(17) 0.34372(14) 0.0158(8) Uani 1 1 d .
C1 C -0.0371(6) 0.1974(3) 0.1373(3) 0.0499(18) Uani 1 1 d .
H1A H -0.1149 0.1848 0.1508 0.075 Uiso 1 1 calc R
H1B H -0.0435 0.2080 0.0998 0.075 Uiso 1 1 calc R
H1C H -0.0086 0.2343 0.1570 0.075 Uiso 1 1 calc R
C2 C 0.0164(9) 0.0887(3) 0.1069(3) 0.082(3) Uani 1 1 d U
H2A H -0.0666 0.0770 0.1126 0.123 Uiso 1 1 calc R
H2B H 0.0671 0.0521 0.1140 0.123 Uiso 1 1 calc R
H2C H 0.0272 0.1024 0.0702 0.123 Uiso 1 1 calc R
C3 C 0.0496(5) 0.1428(3) 0.1443(2) 0.0300(12) Uani 1 1 d U
H3 H 0.1300 0.1583 0.1340 0.036 Uiso 1 1 calc R
C4 C 0.0559(5) 0.1202(2) 0.2007(2) 0.0239(12) Uani 1 1 d .
C5 C -0.0466(5) 0.1056(2) 0.2278(2) 0.0286(12) Uani 1 1 d .
H5 H -0.1201 0.1088 0.2099 0.034 Uiso 1 1 calc R
C6 C -0.0465(5) 0.0865(2) 0.2800(2) 0.0311(13) Uani 1 1 d .
H6 H -0.1184 0.0767 0.2977 0.037 Uiso 1 1 calc R
C7 C 0.0615(5) 0.0818(2) 0.3062(2) 0.0278(12) Uani 1 1 d .
H7 H 0.0625 0.0698 0.3424 0.033 Uiso 1 1 calc R
C8 C 0.1692(5) 0.0946(2) 0.28051(19) 0.0213(10) Uani 1 1 d .
C9 C 0.2832(5) 0.0884(2) 0.3114(2) 0.0236(12) Uani 1 1 d .
H9 H 0.3485 0.1061 0.2893 0.028 Uiso 1 1 calc R
C10 C 0.2803(5) 0.1249(3) 0.3627(2) 0.0332(14) Uani 1 1 d .
H10A H 0.2659 0.1698 0.3552 0.050 Uiso 1 1 calc R
H10B H 0.3564 0.1203 0.3809 0.050 Uiso 1 1 calc R
H10C H 0.2169 0.1085 0.3852 0.050 Uiso 1 1 calc R
C11 C 0.3127(5) 0.0188(2) 0.3232(2) 0.0339(14) Uani 1 1 d .
H11A H 0.2520 0.0009 0.3464 0.051 Uiso 1 1 calc R
H11B H 0.3900 0.0162 0.3406 0.051 Uiso 1 1 calc R
H11C H 0.3150 -0.0051 0.2901 0.051 Uiso 1 1 calc R
C12 C 0.1661(5) 0.1134(2) 0.22746(19) 0.0212(10) Uani 1 1 d .
C13 C 0.3326(5) 0.0862(2) 0.17442(19) 0.0214(11) Uani 1 1 d .
C14 C 0.2921(5) 0.0176(2) 0.1753(2) 0.0328(14) Uani 1 1 d .
H14A H 0.2274 0.0128 0.2008 0.049 Uiso 1 1 calc R
H14B H 0.3584 -0.0096 0.1858 0.049 Uiso 1 1 calc R
H14C H 0.2646 0.0053 0.1401 0.049 Uiso 1 1 calc R
C15 C 0.4312(5) 0.1002(2) 0.14419(19) 0.0245(12) Uani 1 1 d .
H15 H 0.4784 0.0650 0.1342 0.029 Uiso 1 1 calc R
C16 C 0.4706(4) 0.1593(2) 0.12641(19) 0.0220(11) Uani 1 1 d .
C17 C 0.5703(5) 0.1601(3) 0.0868(2) 0.0353(14) Uani 1 1 d .
H17A H 0.5382 0.1541 0.0512 0.053 Uiso 1 1 calc R
H17B H 0.6258 0.1258 0.0949 0.053 Uiso 1 1 calc R
H17C H 0.6116 0.2007 0.0887 0.053 Uiso 1 1 calc R
C18 C 0.3407(6) 0.1987(3) -0.0159(2) 0.0511(18) Uani 1 1 d .
H18A H 0.4234 0.1847 -0.0146 0.077 Uiso 1 1 calc R
H18B H 0.3333 0.2342 -0.0405 0.077 Uiso 1 1 calc R
H18C H 0.2906 0.1637 -0.0278 0.077 Uiso 1 1 calc R
C19 C 0.1724(5) 0.2401(3) 0.0371(2) 0.0458(15) Uani 1 1 d .
H19A H 0.1452 0.2504 0.0728 0.069 Uiso 1 1 calc R
H19B H 0.1242 0.2056 0.0227 0.069 Uiso 1 1 calc R
H19C H 0.1648 0.2775 0.0144 0.069 Uiso 1 1 calc R
C20 C 0.3017(4) 0.2196(3) 0.03907(19) 0.0287(12) Uani 1 1 d .
H20 H 0.3082 0.1825 0.0634 0.034 Uiso 1 1 calc R
C21 C 0.3798(4) 0.2728(2) 0.06073(19) 0.0246(12) Uani 1 1 d .
C22 C 0.3908(5) 0.3275(3) 0.0312(2) 0.0295(13) Uani 1 1 d .
H22 H 0.3525 0.3299 -0.0021 0.035 Uiso 1 1 calc R
C23 C 0.4556(5) 0.3784(3) 0.0486(2) 0.0314(13) Uani 1 1 d .
H23 H 0.4606 0.4158 0.0278 0.038 Uiso 1 1 calc R
C24 C 0.5133(5) 0.3748(3) 0.0966(2) 0.0287(12) Uani 1 1 d .
H24 H 0.5578 0.4100 0.1088 0.034 Uiso 1 1 calc R
C25 C 0.5072(5) 0.3198(2) 0.12759(19) 0.0228(11) Uani 1 1 d .
C26 C 0.5816(5) 0.3158(2) 0.1774(2) 0.0272(12) Uani 1 1 d .
H26 H 0.5603 0.2758 0.1961 0.033 Uiso 1 1 calc R
C27 C 0.5630(4) 0.3702(2) 0.2154(2) 0.0273(11) Uani 1 1 d .
H27A H 0.5910 0.4095 0.1992 0.041 Uiso 1 1 calc R
H27B H 0.6074 0.3622 0.2480 0.041 Uiso 1 1 calc R
H27C H 0.4786 0.3740 0.2237 0.041 Uiso 1 1 calc R
C28 C 0.7126(5) 0.3116(3) 0.1613(2) 0.0425(17) Uani 1 1 d .
H28A H 0.7254 0.2731 0.1405 0.064 Uiso 1 1 calc R
H28B H 0.7621 0.3102 0.1931 0.064 Uiso 1 1 calc R
H28C H 0.7338 0.3487 0.1401 0.064 Uiso 1 1 calc R
C29 C 0.4369(4) 0.2692(2) 0.11015(19) 0.0222(11) Uani 1 1 d .
C30 C 0.0547(5) 0.2940(2) 0.3954(2) 0.0306(12) Uani 1 1 d .
H30A H 0.0684 0.2873 0.4332 0.046 Uiso 1 1 calc R
H30B H 0.1009 0.2634 0.3750 0.046 Uiso 1 1 calc R
H30C H -0.0296 0.2884 0.3876 0.046 Uiso 1 1 calc R
C31 C 0.0391(6) 0.4099(3) 0.4176(2) 0.0369(14) Uani 1 1 d .
H31A H 0.0632 0.4524 0.4067 0.055 Uiso 1 1 calc R
H31B H 0.0670 0.4018 0.4537 0.055 Uiso 1 1 calc R
H31C H -0.0473 0.4066 0.4166 0.055 Uiso 1 1 calc R
C32 C 0.0927(5) 0.3615(2) 0.3803(2) 0.0246(12) Uani 1 1 d .
H32 H 0.1806 0.3639 0.3840 0.030 Uiso 1 1 calc R
C33 C 0.0623(5) 0.3751(2) 0.32260(19) 0.0202(11) Uani 1 1 d .
C34 C -0.0562(5) 0.3833(2) 0.3086(2) 0.0223(11) Uani 1 1 d .
H34 H -0.1156 0.3809 0.3351 0.027 Uiso 1 1 calc R
C35 C -0.0884(5) 0.3949(2) 0.2569(2) 0.0279(12) Uani 1 1 d .
H35 H -0.1693 0.4001 0.2477 0.034 Uiso 1 1 calc R
C36 C 0.0002(5) 0.3988(2) 0.2180(2) 0.0257(12) Uani 1 1 d .
H36 H -0.0220 0.4065 0.1824 0.031 Uiso 1 1 calc R
C37 C 0.1185(5) 0.3919(2) 0.2302(2) 0.0217(11) Uani 1 1 d .
C38 C 0.2127(5) 0.3984(2) 0.1872(2) 0.0236(11) Uani 1 1 d .
H38 H 0.2850 0.3757 0.1998 0.028 Uiso 1 1 calc R
C39 C 0.1751(6) 0.3682(3) 0.1362(2) 0.0396(14) Uani 1 1 d .
H39A H 0.1450 0.3255 0.1432 0.059 Uiso 1 1 calc R
H39B H 0.2431 0.3656 0.1122 0.059 Uiso 1 1 calc R
H39C H 0.1127 0.3937 0.1198 0.059 Uiso 1 1 calc R
C40 C 0.2463(7) 0.4674(3) 0.1792(3) 0.055(2) Uani 1 1 d .
H40A H 0.3092 0.4704 0.1526 0.082 Uiso 1 1 calc R
H40B H 0.2743 0.4853 0.2126 0.082 Uiso 1 1 calc R
H40C H 0.1769 0.4911 0.1670 0.082 Uiso 1 1 calc R
C41 C 0.1500(4) 0.3800(2) 0.28339(19) 0.0166(10) Uani 1 1 d .
C42 C 0.3293(5) 0.4169(2) 0.32163(18) 0.0192(10) Uani 1 1 d .
C43 C 0.2756(5) 0.4821(2) 0.3256(2) 0.0250(12) Uani 1 1 d .
H43A H 0.2097 0.4857 0.3006 0.038 Uiso 1 1 calc R
H43B H 0.3358 0.5139 0.3171 0.038 Uiso 1 1 calc R
H43C H 0.2466 0.4891 0.3616 0.038 Uiso 1 1 calc R
C44 C 0.4407(4) 0.4082(2) 0.34497(19) 0.0210(11) Uani 1 1 d .
H44 H 0.4841 0.4455 0.3530 0.025 Uiso 1 1 calc R
C45 C 0.4948(4) 0.3508(2) 0.35764(18) 0.0182(10) Uani 1 1 d .
C46 C 0.6113(4) 0.3552(2) 0.3869(2) 0.0227(11) Uani 1 1 d .
H46A H 0.6164 0.3209 0.4128 0.034 Uiso 1 1 calc R
H46B H 0.6161 0.3960 0.4051 0.034 Uiso 1 1 calc R
H46C H 0.6767 0.3516 0.3617 0.034 Uiso 1 1 calc R
C47 C 0.4064(6) 0.3188(3) 0.4840(2) 0.0394(15) Uani 1 1 d .
H47A H 0.4572 0.3008 0.5115 0.059 Uiso 1 1 calc R
H47B H 0.3401 0.3413 0.5005 0.059 Uiso 1 1 calc R
H47C H 0.4524 0.3485 0.4625 0.059 Uiso 1 1 calc R
C48 C 0.2738(5) 0.2244(3) 0.4823(2) 0.0321(13) Uani 1 1 d .
H48A H 0.3155 0.2087 0.5136 0.048 Uiso 1 1 calc R
H48B H 0.2464 0.1886 0.4610 0.048 Uiso 1 1 calc R
H48C H 0.2056 0.2498 0.4934 0.048 Uiso 1 1 calc R
C49 C 0.3588(5) 0.2659(2) 0.4490(2) 0.0267(12) Uani 1 1 d .
H49 H 0.3115 0.2858 0.4200 0.032 Uiso 1 1 calc R
C50 C 0.4570(4) 0.2272(2) 0.42346(18) 0.0193(10) Uani 1 1 d .
C51 C 0.5049(5) 0.1757(2) 0.45030(19) 0.0226(11) Uani 1 1 d .
H51 H 0.4771 0.1662 0.4848 0.027 Uiso 1 1 calc R
C52 C 0.5911(4) 0.1385(2) 0.4284(2) 0.0252(12) Uani 1 1 d .
H52 H 0.6247 0.1047 0.4482 0.030 Uiso 1 1 calc R
C53 C 0.6288(4) 0.1503(2) 0.3772(2) 0.0237(11) Uani 1 1 d .
H53 H 0.6852 0.1229 0.3614 0.028 Uiso 1 1 calc R
C54 C 0.5855(4) 0.2017(2) 0.34851(19) 0.0190(11) Uani 1 1 d .
C55 C 0.6347(4) 0.2144(2) 0.29410(18) 0.0222(10) Uani 1 1 d .
H55 H 0.5909 0.2512 0.2789 0.027 Uiso 1 1 calc R
C56 C 0.7663(4) 0.2322(2) 0.2973(2) 0.0320(13) Uani 1 1 d .
H56A H 0.7754 0.2705 0.3187 0.048 Uiso 1 1 calc R
H56B H 0.7968 0.2399 0.2616 0.048 Uiso 1 1 calc R
H56C H 0.8106 0.1974 0.3136 0.048 Uiso 1 1 calc R
C57 C 0.6183(5) 0.1579(2) 0.25663(19) 0.0271(12) Uani 1 1 d .
H57A H 0.6578 0.1207 0.2714 0.041 Uiso 1 1 calc R
H57B H 0.6529 0.1680 0.2221 0.041 Uiso 1 1 calc R
H57C H 0.5337 0.1491 0.2524 0.041 Uiso 1 1 calc R
C58 C 0.4992(4) 0.2403(2) 0.37174(18) 0.0188(10) Uani 1 1 d .
C59 C 0.2582(6) 0.5175(6) -0.0117(4) 0.130(4) Uiso 1 1 d DU
H59A H 0.2672 0.4948 -0.0453 0.194 Uiso 1 1 calc R
H59B H 0.3319 0.5143 0.0086 0.194 Uiso 1 1 calc R
H59C H 0.2406 0.5621 -0.0187 0.194 Uiso 1 1 calc R
C60 C 0.1614(3) 0.4893(6) 0.0186(5) 0.157(5) Uiso 1 1 d DU
H60A H 0.1528 0.4448 0.0086 0.189 Uiso 1 1 calc R
H60B H 0.1808 0.4909 0.0563 0.189 Uiso 1 1 calc R
C61 C 0.0501(3) 0.5218(2) 0.0097(5) 0.184(7) Uiso 1 1 d DU
H61A H 0.0532 0.5439 -0.0243 0.221 Uiso 1 1 calc R
H61B H 0.0385 0.5536 0.0375 0.221 Uiso 1 1 calc R
C62 C 0.3001(9) 0.0311(5) 0.4856(4) 0.109(4) Uiso 1 1 d DU
H62A H 0.3040 0.0192 0.4482 0.163 Uiso 1 1 calc R
H62B H 0.3738 0.0186 0.5032 0.163 Uiso 1 1 calc R
H62C H 0.2896 0.0769 0.4886 0.163 Uiso 1 1 calc R
C63 C 0.2014(8) -0.0007(6) 0.5103(4) 0.126(4) Uiso 1 1 d DU
H63A H 0.1808 0.0189 0.5446 0.151 Uiso 1 1 calc R
H63B H 0.2180 -0.0463 0.5157 0.151 Uiso 1 1 calc R
C64 C 0.1083(6) 0.0089(5) 0.4711(3) 0.094(3) Uiso 1 1 d DU
H64A H 0.1139 -0.0225 0.4422 0.113 Uiso 1 1 calc R
H64B H 0.1120 0.0520 0.4560 0.113 Uiso 1 1 calc R
C65 C 0.0000 0.0000 0.5019(5) 0.083(4) Uiso 1 2 d SDU
H65A H 0.0108 -0.0373 0.5250 0.099 Uiso 0.50 1 calc PR
H65B H -0.0108 0.0373 0.5251 0.099 Uiso 0.50 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K .2009 .2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni .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 N1 93.30(17) . .
N2 Ni1 Ni2 134.75(12) . .
N1 Ni1 Ni2 129.14(12) . .
N2 Ni1 K1 146.95(12) . .
N1 Ni1 K1 82.98(12) . .
Ni2 Ni1 K1 65.31(3) . .
N2 Ni1 H1 132.5(19) . .
N1 Ni1 H1 104.0(19) . .
Ni2 Ni1 H1 34.9(19) . .
K1 Ni1 H1 79.8(19) . .
N2 Ni1 H2 135.9(19) . .
N1 Ni1 H2 125(2) . .
Ni2 Ni1 H2 33.0(19) . .
K1 Ni1 H2 42(2) . .
H1 Ni1 H2 65(3) . .
N3 Ni2 N4 94.66(16) . .
N3 Ni2 Ni1 129.14(12) . .
N4 Ni2 Ni1 130.81(11) . .
N3 Ni2 K1 85.40(12) . .
N4 Ni2 K1 140.42(12) . .
Ni1 Ni2 K1 73.22(3) . .
N3 Ni2 H1 168(2) . .
N4 Ni2 H1 97(2) . .
Ni1 Ni2 H1 38(2) . .
K1 Ni2 H1 88(2) . .
N3 Ni2 H2 94(2) . .
N4 Ni2 H2 169(2) . .
Ni1 Ni2 H2 39(2) . .
K1 Ni2 H2 46(2) . .
H1 Ni2 H2 73(3) . .
C4 K1 C33 169.60(14) . .
C4 K1 C41 144.31(13) . .
C33 K1 C41 25.74(12) . .
C4 K1 C12 26.09(13) . .
C33 K1 C12 152.01(14) . .
C41 K1 C12 131.60(13) . .
C4 K1 C5 25.09(13) . .
C33 K1 C5 163.16(14) . .
C41 K1 C5 166.92(14) . .
C12 K1 C5 43.97(13) . .
C4 K1 C56 95.86(14) . 1_455
C33 K1 C56 90.77(14) . 1_455
C41 K1 C56 112.71(13) . 1_455
C12 K1 C56 115.53(13) . 1_455
C5 K1 C56 72.42(14) . 1_455
C4 K1 C34 155.45(13) . .
C33 K1 C34 24.42(12) . .
C41 K1 C34 43.18(12) . .
C12 K1 C34 174.44(13) . .
C5 K1 C34 140.39(13) . .
C56 K1 C34 69.56(13) 1_455 .
C4 K1 C8 44.04(12) . .
C33 K1 C8 140.20(13) . .
C41 K1 C8 133.39(12) . .
C12 K1 C8 24.27(12) . .
C5 K1 C8 49.64(12) . .
C56 K1 C8 108.97(13) 1_455 .
C34 K1 C8 158.44(12) . .
C4 K1 Ni2 106.09(10) . .
C33 K1 Ni2 68.94(10) . .
C41 K1 Ni2 51.81(8) . .
C12 K1 Ni2 83.23(10) . .
C5 K1 Ni2 127.12(10) . .
C56 K1 Ni2 156.15(11) 1_455 .
C34 K1 Ni2 92.48(9) . .
C8 K1 Ni2 81.82(9) . .
C4 K1 C37 126.34(13) . .
C33 K1 C37 43.41(12) . .
C41 K1 C37 24.27(12) . .
C12 K1 C37 125.95(13) . .
C5 K1 C37 143.30(14) . .
C56 K1 C37 110.05(13) 1_455 .
C34 K1 C37 48.60(12) . .
C8 K1 C37 140.72(13) . .
Ni2 K1 C37 63.93(9) . .
C4 K1 C6 43.09(14) . .
C33 K1 C6 147.31(14) . .
C41 K1 C6 168.99(14) . .
C12 K1 C6 49.76(13) . .
C5 K1 C6 23.59(14) . .
C56 K1 C6 68.20(13) 1_455 .
C34 K1 C6 135.78(13) . .
C8 K1 C6 41.82(12) . .
Ni2 K1 C6 123.13(10) . .
C37 K1 C6 166.73(13) . .
C4 K1 C7 49.69(13) . .
C33 K1 C7 139.15(13) . .
C41 K1 C7 147.84(13) . .
C12 K1 C7 41.97(12) . .
C5 K1 C7 41.27(14) . .
C56 K1 C7 86.13(13) 1_455 .
C34 K1 C7 142.98(13) . .
C8 K1 C7 23.49(12) . .
Ni2 K1 C7 100.88(10) . .
C37 K1 C7 163.79(13) . .
C6 K1 C7 23.14(12) . .
C4 K1 H2 91.9(12) . .
C33 K1 H2 80.4(12) . .
C41 K1 H2 57.0(12) . .
C12 K1 H2 74.7(12) . .
C5 K1 H2 116.4(12) . .
C56 K1 H2 168.2(12) 1_455 .
C34 K1 H2 100.1(12) . .
C8 K1 H2 82.7(12) . .
Ni2 K1 H2 22.9(11) . .
C37 K1 H2 58.2(12) . .
C6 K1 H2 123.1(12) . .
C7 K1 H2 105.6(12) . .
C13 N1 C12 119.5(4) . .
C13 N1 Ni1 122.5(3) . .
C12 N1 Ni1 117.9(3) . .
C16 N2 C29 117.9(4) . .
C16 N2 Ni1 120.6(3) . .
C29 N2 Ni1 121.5(3) . .
C42 N3 C41 117.9(4) . .
C42 N3 Ni2 124.1(3) . .
C41 N3 Ni2 117.6(3) . .
C45 N4 C58 115.5(4) . .
C45 N4 Ni2 121.4(3) . .
C58 N4 Ni2 123.1(3) . .
C3 C1 H1A 109.5 . .
C3 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C3 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 C1 112.3(4) . .
C4 C3 C2 111.1(5) . .
C1 C3 C2 109.7(5) . .
C4 C3 H3 107.9 . .
C1 C3 H3 107.9 . .
C2 C3 H3 107.9 . .
C5 C4 C12 118.3(5) . .
C5 C4 C3 120.2(5) . .
C12 C4 C3 121.6(5) . .
C5 C4 K1 83.0(3) . .
C12 C4 K1 80.9(3) . .
C3 C4 K1 105.8(3) . .
C6 C5 C4 122.7(5) . .
C6 C5 K1 86.8(3) . .
C4 C5 K1 71.9(3) . .
C6 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
K1 C5 H5 112.5 . .
C5 C6 C7 118.5(5) . .
C5 C6 K1 69.6(3) . .
C7 C6 K1 80.3(3) . .
C5 C6 H6 120.8 . .
C7 C6 H6 120.8 . .
K1 C6 H6 120.3 . .
C6 C7 C8 121.6(5) . .
C6 C7 K1 76.5(3) . .
C8 C7 K1 74.5(3) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
K1 C7 H7 120.8 . .
C12 C8 C7 118.5(5) . .
C12 C8 C9 122.8(5) . .
C7 C8 C9 118.7(4) . .
C12 C8 K1 69.8(3) . .
C7 C8 K1 82.0(3) . .
C9 C8 K1 117.6(3) . .
C10 C9 C8 112.5(4) . .
C10 C9 C11 109.1(4) . .
C8 C9 C11 111.5(4) . .
C10 C9 H9 107.8 . .
C8 C9 H9 107.8 . .
C11 C9 H9 107.8 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C12 C4 120.4(5) . .
C8 C12 N1 119.7(5) . .
C4 C12 N1 119.7(4) . .
C8 C12 K1 85.9(3) . .
C4 C12 K1 73.0(3) . .
N1 C12 K1 107.7(3) . .
N1 C13 C15 122.5(4) . .
N1 C13 C14 120.5(5) . .
C15 C13 C14 117.0(4) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 C16 128.6(5) . .
C13 C15 H15 115.7 . .
C16 C15 H15 115.7 . .
N2 C16 C15 122.3(4) . .
N2 C16 C17 120.3(4) . .
C15 C16 C17 117.4(5) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C20 C18 H18A 109.5 . .
C20 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C20 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C20 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 C19 109.2(5) . .
C18 C20 C21 111.9(4) . .
C19 C20 C21 110.7(5) . .
C18 C20 H20 108.3 . .
C19 C20 H20 108.3 . .
C21 C20 H20 108.3 . .
C22 C21 C29 118.9(5) . .
C22 C21 C20 118.3(5) . .
C29 C21 C20 122.8(4) . .
C23 C22 C21 122.1(5) . .
C23 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
C22 C23 C24 119.3(5) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C23 C24 C25 121.0(5) . .
C23 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C29 C25 C24 118.9(5) . .
C29 C25 C26 122.3(4) . .
C24 C25 C26 118.8(5) . .
C27 C26 C25 114.2(4) . .
C27 C26 C28 110.3(4) . .
C25 C26 C28 108.4(4) . .
C27 C26 H26 107.9 . .
C25 C26 H26 107.9 . .
C28 C26 H26 107.9 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C29 C21 119.9(4) . .
C25 C29 N2 120.5(4) . .
C21 C29 N2 119.6(4) . .
C32 C30 H30A 109.5 . .
C32 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C32 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C31 C32 C33 112.2(4) . .
C31 C32 C30 111.1(4) . .
C33 C32 C30 110.5(4) . .
C31 C32 H32 107.6 . .
C33 C32 H32 107.6 . .
C30 C32 H32 107.6 . .
C34 C33 C41 119.2(5) . .
C34 C33 C32 118.8(4) . .
C41 C33 C32 122.0(4) . .
C34 C33 K1 87.3(3) . .
C41 C33 K1 78.6(3) . .
C32 C33 K1 104.3(3) . .
C35 C34 C33 121.1(5) . .
C35 C34 K1 88.5(3) . .
C33 C34 K1 68.3(3) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
K1 C34 H34 113.7 . .
C34 C35 C36 119.1(5) . .
C34 C35 H35 120.5 . .
C36 C35 H35 120.5 . .
C37 C36 C35 121.7(5) . .
C37 C36 H36 119.1 . .
C35 C36 H36 119.1 . .
C36 C37 C41 118.4(5) . .
C36 C37 C38 120.4(5) . .
C41 C37 C38 121.2(4) . .
C36 C37 K1 86.4(3) . .
C41 C37 K1 67.4(2) . .
C38 C37 K1 116.9(3) . .
C39 C38 C40 111.3(5) . .
C39 C38 C37 112.1(5) . .
C40 C38 C37 110.8(4) . .
C39 C38 H38 107.5 . .
C40 C38 H38 107.5 . .
C37 C38 H38 107.5 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C33 C41 C37 120.4(4) . .
C33 C41 N3 119.0(4) . .
C37 C41 N3 120.5(4) . .
C33 C41 K1 75.6(3) . .
C37 C41 K1 88.4(3) . .
N3 C41 K1 103.6(3) . .
N3 C42 C44 122.2(4) . .
N3 C42 C43 121.0(5) . .
C44 C42 C43 116.8(4) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 C42 127.0(4) . .
C45 C44 H44 116.5 . .
C42 C44 H44 116.5 . .
N4 C45 C44 123.6(4) . .
N4 C45 C46 120.4(4) . .
C44 C45 C46 116.0(4) . .
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 . .
C49 C47 H47A 109.5 . .
C49 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C49 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C49 C48 H48A 109.5 . .
C49 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C49 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 C47 112.6(4) . .
C50 C49 C48 112.2(4) . .
C47 C49 C48 108.5(4) . .
C50 C49 H49 107.8 . .
C47 C49 H49 107.8 . .
C48 C49 H49 107.8 . .
C51 C50 C58 118.1(4) . .
C51 C50 C49 119.8(4) . .
C58 C50 C49 122.1(4) . .
C52 C51 C50 121.9(5) . .
C52 C51 H51 119.0 . .
C50 C51 H51 119.0 . .
C51 C52 C53 119.5(5) . .
C51 C52 H52 120.3 . .
C53 C52 H52 120.3 . .
C52 C53 C54 121.3(5) . .
C52 C53 H53 119.3 . .
C54 C53 H53 119.3 . .
C53 C54 C58 118.6(4) . .
C53 C54 C55 119.0(4) . .
C58 C54 C55 122.4(4) . .
C54 C55 C57 112.4(4) . .
C54 C55 C56 110.6(4) . .
C57 C55 C56 109.8(4) . .
C54 C55 H55 107.9 . .
C57 C55 H55 107.9 . .
C56 C55 H55 107.9 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C54 C58 C50 120.5(4) . .
C54 C58 N4 121.0(4) . .
C50 C58 N4 118.5(4) . .
C60 C59 H59A 109.5 . .
C60 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C60 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C61 C60 C59 112.1(5) . .
C61 C60 H60A 109.2 . .
C59 C60 H60A 109.2 . .
C61 C60 H60B 109.2 . .
C59 C60 H60B 109.2 . .
H60A C60 H60B 107.9 . .
C60 C61 C61 111.9(5) . 2_565
C60 C61 H61A 109.2 . .
C61 C61 H61A 109.2 2_565 .
C60 C61 H61B 109.2 . .
C61 C61 H61B 109.2 2_565 .
H61A C61 H61B 107.9 . .
C63 C62 H62A 109.5 . .
C63 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C63 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C62 C63 C64 101.4(8) . .
C62 C63 H63A 111.5 . .
C64 C63 H63A 111.5 . .
C62 C63 H63B 111.5 . .
C64 C63 H63B 111.5 . .
H63A C63 H63B 109.3 . .
C63 C64 C65 102.9(6) . .
C63 C64 H64A 111.2 . .
C65 C64 H64A 111.2 . .
C63 C64 H64B 111.2 . .
C65 C64 H64B 111.2 . .
H64A C64 H64B 109.1 . .
C64 C65 C64 115.7(10) 2 .
C64 C65 H65A 108.4 2 .
C64 C65 H65A 108.4 . .
C64 C65 H65B 108.4 2 .
C64 C65 H65B 108.4 . .
H65A C65 H65B 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 1.954(4) .
Ni1 N1 1.963(4) .
Ni1 Ni2 2.4864(8) .
Ni1 K1 3.5946(14) .
Ni1 H1 1.61(5) .
Ni1 H2 1.64(5) .
Ni2 N3 1.925(4) .
Ni2 N4 1.928(4) .
Ni2 K1 3.4112(14) .
Ni2 H1 1.49(5) .
Ni2 H2 1.43(5) .
K1 C4 3.099(5) .
K1 C33 3.138(5) .
K1 C41 3.175(4) .
K1 C12 3.199(5) .
K1 C5 3.236(5) .
K1 C56 3.260(5) 1_455
K1 C34 3.374(5) .
K1 C8 3.400(5) .
K1 C37 3.439(5) .
K1 C6 3.447(5) .
K1 C7 3.494(5) .
K1 H2 2.63(6) .
N1 C13 1.329(6) .
N1 C12 1.428(6) .
N2 C16 1.347(6) .
N2 C29 1.443(6) .
N3 C42 1.339(6) .
N3 C41 1.435(6) .
N4 C45 1.348(6) .
N4 C58 1.446(6) .
C1 C3 1.523(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.532(8) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.508(7) .
C3 H3 1.0000 .
C4 C5 1.382(7) .
C4 C12 1.425(7) .
C5 C6 1.382(8) .
C5 H5 0.9500 .
C6 C7 1.393(7) .
C6 H6 0.9500 .
C7 C8 1.406(7) .
C7 H7 0.9500 .
C8 C12 1.401(7) .
C8 C9 1.513(7) .
C9 C10 1.510(7) .
C9 C11 1.539(7) .
C9 H9 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C13 C15 1.384(7) .
C13 C14 1.521(7) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.401(7) .
C15 H15 0.9500 .
C16 C17 1.507(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C20 1.524(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.526(8) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.532(7) .
C20 H20 1.0000 .
C21 C22 1.382(7) .
C21 C29 1.410(7) .
C22 C23 1.375(8) .
C22 H22 0.9500 .
C23 C24 1.380(7) .
C23 H23 0.9500 .
C24 C25 1.405(7) .
C24 H24 0.9500 .
C25 C29 1.402(7) .
C25 C26 1.517(7) .
C26 C27 1.514(7) .
C26 C28 1.539(8) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C30 C32 1.538(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.518(7) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.528(7) .
C32 H32 1.0000 .
C33 C34 1.396(7) .
C33 C41 1.406(7) .
C34 C35 1.379(7) .
C34 H34 0.9500 .
C35 C36 1.407(7) .
C35 H35 0.9500 .
C36 C37 1.380(7) .
C36 H36 0.9500 .
C37 C41 1.414(7) .
C37 C38 1.529(7) .
C38 C39 1.503(7) .
C38 C40 1.522(7) .
C38 H38 1.0000 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C42 C44 1.403(7) .
C42 C43 1.511(6) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.398(6) .
C44 H44 0.9500 .
C45 C46 1.513(6) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C49 1.526(7) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.551(7) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.522(7) .
C49 H49 1.0000 .
C50 C51 1.393(7) .
C50 C58 1.421(6) .
C51 C52 1.369(7) .
C51 H51 0.9500 .
C52 C53 1.387(7) .
C52 H52 0.9500 .
C53 C54 1.396(7) .
C53 H53 0.9500 .
C54 C58 1.400(7) .
C54 C55 1.509(7) .
C55 C57 1.535(7) .
C55 C56 1.536(7) .
C55 H55 1.0000 .
C56 H56A 0.9801 .
C56 H56B 0.9801 .
C56 H56C 0.9801 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C59 C60 1.463(5) .
C59 H59A 0.9801 .
C59 H59B 0.9801 .
C59 H59C 0.9801 .
C60 C61 1.450(5) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C61 C61 1.460(5) 2_565
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C62 C63 1.445(5) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.461(5) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.463(4) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C64 1.462(4) 2
C65 H65A 0.9900 .
C65 H65B 0.9900 .
