#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:49:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179349 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/46/4324634.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_4324634
loop_
_publ_author_name
'Yuanbiao Huang'
'Tianfu Liu'
'Jingxiang Lin'
'Jian Lü'
'Zujin Lin'
'Rong Cao'
_publ_section_title
;
 Homochiral Nickel Coordination Polymers Based on Salen(Ni)
 Metalloligands: Synthesis, Structure, and Catalytic Alkene Epoxidation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2191
_journal_page_last               2198
_journal_paper_doi               10.1021/ic102181h
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_sum            'C93 H99 N9 Ni3 O9'
_chemical_formula_weight         1662.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           17
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c 2'
_symmetry_space_group_name_H-M   'P 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.486(4)
_cell_length_b                   11.0171(18)
_cell_length_c                   26.229(4)
_cell_measurement_temperature    173(2)
_cell_volume                     7943(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            63467
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.00
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       needle
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         18192
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.167
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                15332
_reflns_number_total             18192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102181h_si_001_2.cif
_cod_data_source_block           2R
_cod_original_cell_volume        7942(2)
_cod_database_code               4324634
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -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
Ni3 Ni 0.5000 0.69110(6) 0.2500 0.02469(16) Uani 1 2 d S . .
Ni2 Ni 0.288078(19) 0.59354(4) 0.271873(18) 0.02478(13) Uani 1 1 d . . .
Ni1 Ni 0.210452(18) -0.09760(4) 0.227209(17) 0.02407(12) Uani 1 1 d . . .
Ni4 Ni 0.0000 -0.19884(6) 0.2500 0.02704(17) Uani 1 2 d S . .
C1 C 0.0462(3) -0.7607(5) 0.0999(2) 0.072(2) Uani 1 1 d . . .
H1 H 0.0486 -0.8049 0.0689 0.086 Uiso 1 1 calc R . .
C2 C 0.0723(2) -0.6530(5) 0.1030(2) 0.0539(14) Uani 1 1 d . . .
H2 H 0.0916 -0.6257 0.0752 0.065 Uiso 1 1 calc R . .
C3 C 0.06962(17) -0.5864(4) 0.14773(17) 0.0351(9) Uani 1 1 d . . .
C4 C 0.04036(19) -0.6337(5) 0.1850(2) 0.0508(14) Uani 1 1 d . . .
H4 H 0.0364 -0.5913 0.2162 0.061 Uiso 1 1 calc R . .
C5 C 0.0168(3) -0.7420(5) 0.1775(2) 0.0666(19) Uani 1 1 d . . .
H5 H -0.0024 -0.7727 0.2047 0.080 Uiso 1 1 calc R . .
C6 C 0.09679(15) -0.4708(4) 0.15348(16) 0.0299(9) Uani 1 1 d . . .
C7 C 0.10514(16) -0.3915(4) 0.11218(15) 0.0323(9) Uani 1 1 d . . .
H7 H 0.0927 -0.4133 0.0796 0.039 Uiso 1 1 calc R . .
C8 C 0.13024(16) -0.2846(4) 0.11667(16) 0.0310(9) Uani 1 1 d . . .
C9 C 0.15161(15) -0.2538(4) 0.16497(16) 0.0287(9) Uani 1 1 d . . .
C10 C 0.14039(14) -0.3296(4) 0.20679(15) 0.0268(8) Uani 1 1 d . . .
C11 C 0.11293(15) -0.4351(4) 0.20084(16) 0.0294(9) Uani 1 1 d . . .
H11 H 0.1053 -0.4830 0.2299 0.035 Uiso 1 1 calc R . .
C12 C 0.15618(14) -0.3018(4) 0.25779(15) 0.0282(8) Uani 1 1 d . . .
H12 H 0.1467 -0.3563 0.2840 0.034 Uiso 1 1 calc R . .
C13 C 0.19634(15) -0.1954(3) 0.32530(13) 0.0284(8) Uani 1 1 d . . .
H13 H 0.2257 -0.2465 0.3321 0.034 Uiso 1 1 calc R . .
C14 C 0.15691(16) -0.2265(4) 0.36453(14) 0.0328(10) Uani 1 1 d . . .
H14A H 0.1275 -0.1768 0.3581 0.039 Uiso 1 1 calc R . .
H14B H 0.1478 -0.3131 0.3614 0.039 Uiso 1 1 calc R . .
C15 C 0.17612(18) -0.2015(4) 0.41837(14) 0.0370(9) Uani 1 1 d . . .
H15A H 0.1494 -0.2136 0.4432 0.044 Uiso 1 1 calc R . .
H15B H 0.2021 -0.2607 0.4264 0.044 Uiso 1 1 calc R . .
C16 C 0.19623(18) -0.0739(4) 0.42450(16) 0.0385(10) Uani 1 1 d . . .
H16B H 0.2117 -0.0666 0.4584 0.046 Uiso 1 1 calc R . .
H16A H 0.1691 -0.0150 0.4230 0.046 Uiso 1 1 calc R . .
C17 C 0.23382(16) -0.0418(4) 0.38297(15) 0.0326(9) Uani 1 1 d . . .
H17A H 0.2440 0.0440 0.3863 0.039 Uiso 1 1 calc R . .
H17B H 0.2630 -0.0939 0.3864 0.039 Uiso 1 1 calc R . .
C18 C 0.20998(15) -0.0625(3) 0.33166(14) 0.0294(8) Uani 1 1 d . . .
H18 H 0.1788 -0.0157 0.3320 0.035 Uiso 1 1 calc R . .
C19 C 0.26947(14) 0.0569(3) 0.28658(14) 0.0253(8) Uani 1 1 d . . .
H19 H 0.2804 0.0817 0.3193 0.030 Uiso 1 1 calc R . .
C20 C 0.29094(15) 0.1144(3) 0.24336(15) 0.0272(8) Uani 1 1 d . . .
C21 C 0.27534(14) 0.0891(4) 0.19304(14) 0.0257(8) Uani 1 1 d . . .
C22 C 0.29658(16) 0.1570(3) 0.15158(14) 0.0275(8) Uani 1 1 d . . .
C23 C 0.33162(16) 0.2414(4) 0.16332(16) 0.0295(9) Uani 1 1 d . . .
H23 H 0.3465 0.2844 0.1360 0.035 Uiso 1 1 calc R . .
C24 C 0.34688(14) 0.2683(3) 0.21350(15) 0.0261(8) Uani 1 1 d . . .
C25 C 0.32587(14) 0.2037(3) 0.25279(15) 0.0263(8) Uani 1 1 d . . .
H25 H 0.3353 0.2203 0.2869 0.032 Uiso 1 1 calc R . .
C26 C 0.38337(14) 0.3652(3) 0.22291(14) 0.0252(8) Uani 1 1 d . . .
C27 C 0.41603(15) 0.4016(4) 0.18469(15) 0.0287(8) Uani 1 1 d . . .
H27 H 0.4166 0.3602 0.1529 0.034 Uiso 1 1 calc R . .
C28 C 0.44708(14) 0.4966(4) 0.19307(15) 0.0278(8) Uani 1 1 d . . .
H28 H 0.4687 0.5191 0.1664 0.033 Uiso 1 1 calc R . .
C29 C 0.41760(14) 0.5229(4) 0.27464(16) 0.0301(8) Uani 1 1 d . . .
H29 H 0.4181 0.5646 0.3063 0.036 Uiso 1 1 calc R . .
C30 C 0.38557(15) 0.4280(4) 0.26863(15) 0.0296(9) Uani 1 1 d . . .
H30 H 0.3648 0.4054 0.2960 0.036 Uiso 1 1 calc R . .
C31 C 0.28031(18) 0.1348(4) 0.09634(15) 0.0343(10) Uani 1 1 d . . .
C32 C 0.22619(18) 0.1603(5) 0.09129(16) 0.0453(12) Uani 1 1 d . . .
H32B H 0.2080 0.1052 0.1136 0.068 Uiso 1 1 calc R . .
H32A H 0.2161 0.1475 0.0559 0.068 Uiso 1 1 calc R . .
H32C H 0.2196 0.2445 0.1012 0.068 Uiso 1 1 calc R . .
C33 C 0.2936(2) 0.0021(4) 0.08163(18) 0.0458(12) Uani 1 1 d . . .
H33C H 0.3288 -0.0093 0.0845 0.069 Uiso 1 1 calc R . .
H33A H 0.2833 -0.0138 0.0465 0.069 Uiso 1 1 calc R . .
H33B H 0.2769 -0.0543 0.1047 0.069 Uiso 1 1 calc R . .
C34 C 0.3067(2) 0.2178(4) 0.05818(14) 0.0444(13) Uani 1 1 d . . .
H34B H 0.2968 0.3021 0.0639 0.067 Uiso 1 1 calc R . .
H34A H 0.2982 0.1936 0.0233 0.067 Uiso 1 1 calc R . .
H34C H 0.3419 0.2104 0.0630 0.067 Uiso 1 1 calc R . .
C35 C 0.1099(2) -0.0745(4) 0.08664(17) 0.0452(12) Uani 1 1 d . . .
H35C H 0.1276 -0.0391 0.1154 0.068 Uiso 1 1 calc R . .
H35B H 0.0759 -0.0884 0.0964 0.068 Uiso 1 1 calc R . .
H35A H 0.1110 -0.0186 0.0576 0.068 Uiso 1 1 calc R . .
C36 C 0.13333(19) -0.1950(5) 0.07172(16) 0.0407(11) Uani 1 1 d . . .
C37 C 0.1871(2) -0.1755(6) 0.05550(18) 0.0579(15) Uani 1 1 d . . .
H37A H 0.1886 -0.1152 0.0281 0.087 Uiso 1 1 calc R . .
H37B H 0.2008 -0.2525 0.0434 0.087 Uiso 1 1 calc R . .
H37C H 0.2060 -0.1467 0.0848 0.087 Uiso 1 1 calc R . .
C38 C 0.1067(2) -0.2455(5) 0.02414(18) 0.0547(14) Uani 1 1 d . . .
H38B H 0.1086 -0.1860 -0.0036 0.082 Uiso 1 1 calc R . .
H38A H 0.0726 -0.2611 0.0326 0.082 Uiso 1 1 calc R . .
H38C H 0.1223 -0.3213 0.0133 0.082 Uiso 1 1 calc R . .
C39 C 0.05364(15) -0.0053(4) 0.30519(16) 0.0290(9) Uani 1 1 d . . .
H39 H 0.0319 -0.0276 0.3317 0.035 Uiso 1 1 calc R . .
C40 C 0.08117(15) -0.0324(3) 0.22417(15) 0.0294(8) Uani 1 1 d . . .
H40 H 0.0791 -0.0730 0.1923 0.035 Uiso 1 1 calc R . .
C41 C 0.11499(15) 0.0613(4) 0.22919(16) 0.0293(8) Uani 1 1 d . . .
H41 H 0.1356 0.0821 0.2015 0.035 Uiso 1 1 calc R . .
C42 C 0.11826(15) 0.1244(3) 0.27534(15) 0.0281(8) Uani 1 1 d . . .
C43 C 0.08533(15) 0.0888(4) 0.31334(15) 0.0291(8) Uani 1 1 d . . .
H43 H 0.0850 0.1303 0.3451 0.035 Uiso 1 1 calc R . .
C44 C 0.15404(16) 0.2211(4) 0.28441(15) 0.0302(9) Uani 1 1 d . . .
C45 C 0.17394(15) 0.2883(3) 0.24477(16) 0.0281(8) Uani 1 1 d . . .
H45 H 0.1644 0.2719 0.2107 0.034 Uiso 1 1 calc R . .
C46 C 0.20813(15) 0.3804(3) 0.25461(15) 0.0265(8) Uani 1 1 d . . .
C47 C 0.22335(16) 0.4079(4) 0.30558(15) 0.0302(9) Uani 1 1 d . . .
C48 C 0.20356(17) 0.3359(4) 0.34622(14) 0.0303(9) Uani 1 1 d . . .
C49 C 0.16985(16) 0.2468(3) 0.33431(15) 0.0284(9) Uani 1 1 d . . .
H49 H 0.1566 0.2002 0.3614 0.034 Uiso 1 1 calc R . .
C50 C 0.22584(16) 0.4489(4) 0.21118(15) 0.0304(9) Uani 1 1 d . . .
H50 H 0.2135 0.4281 0.1785 0.036 Uiso 1 1 calc R . .
C51 C 0.27116(15) 0.6047(4) 0.16683(14) 0.0323(8) Uani 1 1 d . . .
H51 H 0.2516 0.6812 0.1655 0.039 Uiso 1 1 calc R . .
C52 C 0.2648(2) 0.5382(4) 0.11646(15) 0.0419(12) Uani 1 1 d . . .
H52A H 0.2298 0.5278 0.1092 0.050 Uiso 1 1 calc R . .
H52B H 0.2798 0.4567 0.1189 0.050 Uiso 1 1 calc R . .
C53 C 0.2888(2) 0.6095(6) 0.07315(17) 0.0615(16) Uani 1 1 d . . .
H53A H 0.2873 0.5606 0.0415 0.074 Uiso 1 1 calc R . .
H53B H 0.2700 0.6850 0.0672 0.074 Uiso 1 1 calc R . .
C54 C 0.3410(2) 0.6421(6) 0.08393(17) 0.0627(16) Uani 1 1 d . . .
H54B H 0.3540 0.6915 0.0555 0.075 Uiso 1 1 calc R . .
H54A H 0.3607 0.5671 0.0863 0.075 Uiso 1 1 calc R . .
C55 C 0.34533(18) 0.7139(5) 0.13394(16) 0.0412(11) Uani 1 1 d . . .
H55B H 0.3799 0.7315 0.1414 0.049 Uiso 1 1 calc R . .
H55A H 0.3277 0.7918 0.1311 0.049 Uiso 1 1 calc R . .
C56 C 0.32365(15) 0.6378(4) 0.17614(13) 0.0303(8) Uani 1 1 d . . .
H56 H 0.3424 0.5600 0.1770 0.036 Uiso 1 1 calc R . .
C57 C 0.34971(15) 0.7827(4) 0.23984(15) 0.0293(9) Uani 1 1 d . . .
H57 H 0.3635 0.8285 0.2128 0.035 Uiso 1 1 calc R . .
C58 C 0.35820(15) 0.8234(4) 0.29087(15) 0.0294(9) Uani 1 1 d . . .
C59 C 0.38461(16) 0.9312(4) 0.29703(16) 0.0303(9) Uani 1 1 d . . .
H59 H 0.3940 0.9760 0.2677 0.036 Uiso 1 1 calc R . .
C60 C 0.39686(15) 0.9724(4) 0.34346(16) 0.0309(9) Uani 1 1 d . . .
C61 C 0.42362(17) 1.0889(4) 0.35044(17) 0.0364(10) Uani 1 1 d . . .
C62 C 0.45611(18) 1.1299(5) 0.31343(18) 0.0443(12) Uani 1 1 d . . .
H62 H 0.4613 1.0849 0.2830 0.053 Uiso 1 1 calc R . .
C63 C 0.4802(2) 1.2363(6) 0.3219(2) 0.0602(17) Uani 1 1 d . . .
H63 H 0.5028 1.2616 0.2967 0.072 Uiso 1 1 calc R . .
C64 C 0.4431(2) 1.2678(5) 0.3973(2) 0.0602(16) Uani 1 1 d . . .
H64 H 0.4386 1.3150 0.4272 0.072 Uiso 1 1 calc R . .
C65 C 0.4167(2) 1.1627(4) 0.39253(19) 0.0514(13) Uani 1 1 d . . .
H65 H 0.3938 1.1407 0.4180 0.062 Uiso 1 1 calc R . .
C66 C 0.38681(15) 0.8984(4) 0.38617(16) 0.0339(9) Uani 1 1 d . . .
H66 H 0.3972 0.9259 0.4187 0.041 Uiso 1 1 calc R . .
C67 C 0.36254(15) 0.7873(4) 0.38350(15) 0.0299(9) Uani 1 1 d . . .
C68 C 0.34492(15) 0.7521(4) 0.33422(15) 0.0262(8) Uani 1 1 d . . .
C69 C 0.35747(16) 0.7039(4) 0.42975(15) 0.0329(9) Uani 1 1 d . . .
C70 C 0.38051(18) 0.7576(5) 0.47758(16) 0.0432(11) Uani 1 1 d . . .
H70C H 0.4156 0.7672 0.4723 0.065 Uiso 1 1 calc R . .
H70A H 0.3748 0.7032 0.5065 0.065 Uiso 1 1 calc R . .
H70B H 0.3659 0.8370 0.4847 0.065 Uiso 1 1 calc R . .
C71 C 0.30390(17) 0.6817(5) 0.44160(15) 0.0392(10) Uani 1 1 d . . .
H71C H 0.2885 0.7583 0.4517 0.059 Uiso 1 1 calc R . .
H71B H 0.3011 0.6229 0.4695 0.059 Uiso 1 1 calc R . .
H71A H 0.2876 0.6498 0.4112 0.059 Uiso 1 1 calc R . .
C72 C 0.38290(18) 0.5822(4) 0.41785(17) 0.0403(10) Uani 1 1 d . . .
H72A H 0.3666 0.5429 0.3890 0.060 Uiso 1 1 calc R . .
H72B H 0.3811 0.5292 0.4478 0.060 Uiso 1 1 calc R . .
H72C H 0.4171 0.5972 0.4092 0.060 Uiso 1 1 calc R . .
C73 C 0.27520(16) 0.3451(4) 0.40582(16) 0.0376(10) Uani 1 1 d . . .
H73C H 0.2858 0.3665 0.4404 0.056 Uiso 1 1 calc R . .
H73B H 0.2911 0.3989 0.3811 0.056 Uiso 1 1 calc R . .
H73A H 0.2841 0.2607 0.3986 0.056 Uiso 1 1 calc R . .
C74 C 0.21962(18) 0.3595(4) 0.40173(15) 0.0344(10) Uani 1 1 d . . .
C75 C 0.19553(19) 0.2727(4) 0.43974(15) 0.0414(11) Uani 1 1 d . . .
H75B H 0.2040 0.1888 0.4310 0.062 Uiso 1 1 calc R . .
H75A H 0.1601 0.2827 0.4383 0.062 Uiso 1 1 calc R . .
H75C H 0.2070 0.2910 0.4743 0.062 Uiso 1 1 calc R . .
C76 C 0.20380(18) 0.4878(4) 0.41676(16) 0.0392(11) Uani 1 1 d . . .
H76A H 0.1684 0.4947 0.4138 0.059 Uiso 1 1 calc R . .
H76B H 0.2194 0.5469 0.3941 0.059 Uiso 1 1 calc R . .
H76C H 0.2136 0.5040 0.4521 0.059 Uiso 1 1 calc R . .
C77 C 0.02012(16) -0.3087(4) 0.32892(17) 0.0361(10) Uani 1 1 d . . .
C78 C 0.03011(18) -0.3619(4) 0.37696(18) 0.0381(11) Uani 1 1 d . . .
C79 C 0.0517(2) -0.4816(6) 0.3822(3) 0.0664(17) Uani 1 1 d . . .
H79 H 0.0630 -0.5225 0.3526 0.080 Uiso 1 1 calc R . .
C80 C 0.0565(2) -0.5392(7) 0.4305(2) 0.073(2) Uani 1 1 d . . .
H80 H 0.0670 -0.6212 0.4328 0.088 Uiso 1 1 calc R . .
C81 C 0.0453(2) -0.4726(6) 0.4747(2) 0.0636(16) Uani 1 1 d . . .
C82 C 0.0283(3) -0.3530(7) 0.4701(3) 0.081(2) Uani 1 1 d . . .
H82 H 0.0222 -0.3063 0.4999 0.097 Uiso 1 1 calc R . .
C83 C 0.0203(3) -0.3019(6) 0.4217(3) 0.082(2) Uani 1 1 d . . .
H83 H 0.0074 -0.2220 0.4199 0.099 Uiso 1 1 calc R . .
C84 C 0.48352(15) 0.8020(4) 0.17049(16) 0.0304(9) Uani 1 1 d . . .
C85 C 0.47596(18) 0.8569(4) 0.12233(18) 0.0371(10) Uani 1 1 d . . .
C86 C 0.4529(2) 0.9724(6) 0.1165(2) 0.0589(15) Uani 1 1 d . . .
H86 H 0.4398 1.0116 0.1457 0.071 Uiso 1 1 calc R . .
C87 C 0.4493(2) 1.0284(6) 0.0696(2) 0.0644(17) Uani 1 1 d . . .
H87 H 0.4374 1.1093 0.0679 0.077 Uiso 1 1 calc R . .
C88 C 0.4629(2) 0.9689(6) 0.0242(2) 0.0545(14) Uani 1 1 d . . .
C89 C 0.4813(3) 0.8508(6) 0.0291(2) 0.0690(18) Uani 1 1 d . . .
H89 H 0.4901 0.8066 -0.0006 0.083 Uiso 1 1 calc R . .
C90 C 0.4869(2) 0.7972(5) 0.0770(2) 0.0615(16) Uani 1 1 d . . .
H90 H 0.4988 0.7164 0.0787 0.074 Uiso 1 1 calc R . .
N90 N 0.0557(6) 1.0000 0.5000 0.164(6) Uani 1 2 d SDU . .
C91 C 0.0506(6) 1.0564(15) 0.4517(4) 0.148(6) Uani 0.50 1 d PDU A -1
H91 H 0.0235 1.0441 0.4298 0.177 Uiso 0.50 1 calc PR A -1
C92 C 0.0135(7) 0.938(2) 0.5125(11) 0.224(9) Uani 0.50 1 d PDU A -1
H92C H -0.0127 0.9962 0.5191 0.335 Uiso 0.50 1 calc PR A -1
H92B H 0.0191 0.8890 0.5432 0.335 Uiso 0.50 1 calc PR A -1
H92A H 0.0042 0.8847 0.4842 0.335 Uiso 0.50 1 calc PR A -1
C93 C 0.0924(7) 1.009(2) 0.5366(7) 0.223(9) Uani 0.50 1 d PDU A -1
H93B H 0.0787 0.9931 0.5704 0.335 Uiso 0.50 1 calc PR A -1
H93C H 0.1066 1.0901 0.5357 0.335 Uiso 0.50 1 calc PR A -1
H93A H 0.1177 0.9484 0.5293 0.335 Uiso 0.50 1 calc PR A -1
O98 O 0.0840(6) 1.1208(13) 0.4416(7) 0.177(7) Uani 0.50 1 d PD A -1
N91 N 0.4520(4) 0.5000 0.0000 0.111(3) Uani 1 2 d SD . .
C95 C 0.4926(5) 0.5139(19) 0.0295(7) 0.168(12) Uani 0.50 1 d PD B -1
H95A H 0.4854 0.4887 0.0645 0.252 Uiso 0.50 1 calc PR B -1
H95C H 0.5026 0.5993 0.0293 0.252 Uiso 0.50 1 calc PR B -1
H95B H 0.5190 0.4636 0.0158 0.252 Uiso 0.50 1 calc PR B -1
C94 C 0.4460(9) 0.5609(17) -0.0470(6) 0.212(19) Uani 0.50 1 d PD B -1
H94B H 0.4703 0.5314 -0.0714 0.318 Uiso 0.50 1 calc PR B -1
H94C H 0.4503 0.6483 -0.0419 0.318 Uiso 0.50 1 calc PR B -1
H94A H 0.4133 0.5452 -0.0604 0.318 Uiso 0.50 1 calc PR B -1
C96 C 0.4172(7) 0.4186(13) 0.0205(5) 0.198(18) Uani 0.50 1 d PD B -1
H96 H 0.3890 0.4081 -0.0001 0.238 Uiso 0.50 1 calc PR B -1
O97 O 0.4168(6) 0.3602(11) 0.0595(3) 0.135(6) Uani 0.50 1 d PD B -1
N3 N 0.18205(12) -0.2095(3) 0.27091(12) 0.0270(7) Uani 1 1 d . . .
N7 N 0.32428(12) 0.6869(3) 0.22818(12) 0.0265(7) Uani 1 1 d . . .
N1 N 0.44883(12) 0.5601(3) 0.23702(12) 0.0258(7) Uani 1 1 d . . .
N5 N 0.05217(11) -0.0674(3) 0.26094(12) 0.0255(7) Uani 1 1 d . . .
N2 N 0.23624(12) -0.0263(3) 0.28483(12) 0.0261(7) Uani 1 1 d . . .
N6 N 0.25717(13) 0.5363(3) 0.21354(12) 0.0276(7) Uani 1 1 d . . .
N8 N 0.47489(19) 1.3080(4) 0.36261(17) 0.0570(12) Uani 1 1 d . . .
N4 N 0.0187(2) -0.8066(5) 0.13527(18) 0.0707(16) Uani 1 1 d . . .
O3 O 0.31829(11) 0.6538(3) 0.33010(10) 0.0298(6) Uani 1 1 d . . .
O1 O 0.18054(10) -0.1592(3) 0.16960(10) 0.0296(6) Uani 1 1 d . . .
O4 O 0.25387(11) 0.4948(3) 0.31576(10) 0.0319(6) Uani 1 1 d . . .
O2 O 0.24197(10) 0.0073(3) 0.18299(10) 0.0304(6) Uani 1 1 d . . .
O5 O 0.04178(12) -0.3404(3) 0.28918(12) 0.0411(8) Uiso 1 1 d . . .
O7 O 0.46017(11) 0.8340(3) 0.20970(12) 0.0366(7) Uani 1 1 d . . .
O8 O 0.48477(10) 0.7168(2) 0.32619(11) 0.0312(7) Uani 1 1 d . . .
O6 O -0.01150(11) -0.2232(3) 0.32615(12) 0.0346(7) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Ni3 N1 90.15(18) . 4_655
N1 Ni3 O8 96.83(12) . .
N1 Ni3 O8 94.32(12) 4_655 .
N1 Ni3 O8 94.32(12) . 4_655
N1 Ni3 O8 96.83(12) 4_655 4_655
O8 Ni3 O8 164.19(16) . 4_655
N1 Ni3 O7 94.78(12) . .
N1 Ni3 O7 158.79(11) 4_655 .
O8 Ni3 O7 105.52(12) . .
O8 Ni3 O7 62.27(11) 4_655 .
N1 Ni3 O7 158.79(11) . 4_655
N1 Ni3 O7 94.78(12) 4_655 4_655
O8 Ni3 O7 62.27(11) . 4_655
O8 Ni3 O7 105.52(12) 4_655 4_655
O7 Ni3 O7 88.05(17) . 4_655
N1 Ni3 C84 128.24(13) . 4_655
N1 Ni3 C84 94.76(13) 4_655 4_655
O8 Ni3 C84 31.45(12) . 4_655
O8 Ni3 C84 135.75(13) 4_655 4_655
O7 Ni3 C84 98.28(13) . 4_655
O7 Ni3 C84 30.82(12) 4_655 4_655
N1 Ni3 C84 94.76(13) . .
N1 Ni3 C84 128.24(13) 4_655 .
O8 Ni3 C84 135.75(13) . .
O8 Ni3 C84 31.45(12) 4_655 .
O7 Ni3 C84 30.82(12) . .
O7 Ni3 C84 98.28(13) 4_655 .
C84 Ni3 C84 120.4(2) 4_655 .
N7 Ni2 O4 177.49(15) . .
N7 Ni2 N6 85.63(15) . .
O4 Ni2 N6 94.63(14) . .
N7 Ni2 O3 94.05(13) . .
O4 Ni2 O3 85.74(12) . .
N6 Ni2 O3 178.80(15) . .
N2 Ni1 O1 175.17(14) . .
N2 Ni1 O2 93.89(13) . .
O1 Ni1 O2 85.71(12) . .
N2 Ni1 N3 86.47(14) . .
O1 Ni1 N3 94.23(13) . .
O2 Ni1 N3 176.40(14) . .
O6 Ni4 O6 164.89(18) 4 .
O6 Ni4 N5 93.67(12) 4 4
O6 Ni4 N5 96.95(12) . 4
O6 Ni4 N5 96.95(12) 4 .
O6 Ni4 N5 93.67(12) . .
N5 Ni4 N5 90.57(17) 4 .
O6 Ni4 O5 61.89(12) 4 4
O6 Ni4 O5 106.51(12) . 4
N5 Ni4 O5 94.02(12) 4 4
N5 Ni4 O5 158.56(12) . 4
O6 Ni4 O5 106.51(12) 4 .
O6 Ni4 O5 61.89(12) . .
N5 Ni4 O5 158.56(12) 4 .
N5 Ni4 O5 94.02(12) . .
O5 Ni4 O5 89.31(17) 4 .
O6 Ni4 C77 31.41(14) 4 4
O6 Ni4 C77 136.40(14) . 4
N5 Ni4 C77 94.14(13) 4 4
N5 Ni4 C77 128.31(14) . 4
O5 Ni4 C77 30.48(13) 4 4
O5 Ni4 C77 99.33(14) . 4
O6 Ni4 C77 136.40(14) 4 .
O6 Ni4 C77 31.41(14) . .
N5 Ni4 C77 128.31(14) 4 .
N5 Ni4 C77 94.14(13) . .
O5 Ni4 C77 99.33(14) 4 .
O5 Ni4 C77 30.48(13) . .
C77 Ni4 C77 121.1(2) 4 .
N4 C1 C2 126.2(5) . .
C3 C2 C1 118.3(5) . .
C4 C3 C2 115.8(4) . .
C4 C3 C6 123.3(4) . .
C2 C3 C6 120.9(4) . .
C3 C4 C5 120.4(5) . .
N4 C5 C4 124.9(6) . .
C11 C6 C7 117.6(4) . .
C11 C6 C3 119.9(4) . .
C7 C6 C3 122.4(4) . .
C8 C7 C6 123.3(4) . .
C7 C8 C9 119.0(4) . .
C7 C8 C36 120.8(4) . .
C9 C8 C36 120.1(4) . .
O1 C9 C10 121.9(4) . .
O1 C9 C8 121.0(4) . .
C10 C9 C8 117.1(4) . .
C11 C10 C9 121.6(4) . .
C11 C10 C12 116.4(4) . .
C9 C10 C12 122.0(4) . .
C6 C11 C10 120.9(4) . .
N3 C12 C10 125.6(4) . .
N3 C13 C18 105.8(3) . .
N3 C13 C14 115.7(3) . .
C18 C13 C14 108.4(3) . .
C15 C14 C13 109.5(3) . .
C16 C15 C14 112.9(3) . .
C15 C16 C17 112.4(4) . .
C18 C17 C16 107.7(3) . .
N2 C18 C17 119.1(3) . .
N2 C18 C13 106.7(3) . .
C17 C18 C13 110.4(3) . .
N2 C19 C20 125.3(4) . .
C25 C20 C21 120.8(4) . .
C25 C20 C19 117.2(4) . .
C21 C20 C19 121.9(3) . .
O2 C21 C20 122.3(3) . .
O2 C21 C22 119.2(3) . .
C20 C21 C22 118.5(3) . .
C23 C22 C21 117.8(3) . .
C23 C22 C31 121.5(4) . .
C21 C22 C31 120.7(3) . .
C22 C23 C24 124.0(4) . .
C25 C24 C23 117.6(4) . .
C25 C24 C26 122.0(4) . .
C23 C24 C26 120.4(3) . .
C24 C25 C20 121.3(4) . .
C30 C26 C27 116.6(4) . .
C30 C26 C24 122.2(4) . .
C27 C26 C24 121.2(4) . .
C28 C27 C26 120.2(4) . .
N1 C28 C27 123.8(4) . .
N1 C29 C30 123.0(4) . .
C29 C30 C26 120.4(4) . .
C32 C31 C22 109.7(4) . .
C32 C31 C34 107.2(4) . .
C22 C31 C34 112.5(3) . .
C32 C31 C33 112.4(4) . .
C22 C31 C33 108.4(4) . .
C34 C31 C33 106.7(4) . .
C35 C36 C8 109.7(4) . .
C35 C36 C38 108.6(4) . .
C8 C36 C38 111.1(4) . .
C35 C36 C37 110.6(4) . .
C8 C36 C37 110.5(4) . .
C38 C36 C37 106.2(4) . .
N5 C39 C43 122.5(4) . .
N5 C40 C41 123.7(4) . .
C40 C41 C42 119.5(4) . .
C41 C42 C43 115.8(4) . .
C41 C42 C44 122.9(4) . .
C43 C42 C44 121.3(4) . .
C39 C43 C42 120.7(4) . .
C45 C44 C49 117.9(4) . .
C45 C44 C42 121.9(4) . .
C49 C44 C42 120.2(4) . .
C44 C45 C46 120.7(4) . .
C45 C46 C47 121.2(4) . .
C45 C46 C50 117.1(4) . .
C47 C46 C50 121.6(4) . .
O4 C47 C46 122.4(4) . .
O4 C47 C48 119.9(4) . .
C46 C47 C48 117.7(4) . .
C49 C48 C47 118.5(4) . .
C49 C48 C74 121.6(4) . .
C47 C48 C74 119.9(4) . .
C48 C49 C44 123.9(4) . .
N6 C50 C46 125.0(4) . .
N6 C51 C56 103.7(3) . .
N6 C51 C52 116.2(3) . .
C56 C51 C52 111.5(4) . .
C51 C52 C53 110.4(4) . .
C54 C53 C52 113.1(4) . .
C53 C54 C55 110.9(5) . .
C56 C55 C54 108.1(4) . .
N7 C56 C51 104.5(3) . .
N7 C56 C55 118.2(3) . .
C51 C56 C55 113.1(3) . .
N7 C57 C58 124.1(4) . .
C59 C58 C68 120.4(4) . .
C59 C58 C57 117.2(4) . .
C68 C58 C57 122.0(4) . .
C60 C59 C58 121.4(4) . .
C59 C60 C66 118.4(4) . .
C59 C60 C61 121.7(4) . .
C66 C60 C61 119.7(4) . .
C65 C61 C62 116.9(4) . .
C65 C61 C60 122.4(4) . .
C62 C61 C60 120.7(4) . .
C63 C62 C61 118.4(5) . .
N8 C63 C62 125.8(5) . .
N8 C64 C65 124.3(5) . .
C64 C65 C61 119.7(5) . .
C67 C66 C60 124.0(4) . .
C66 C67 C68 116.3(4) . .
C66 C67 C69 122.1(4) . .
C68 C67 C69 121.5(3) . .
O3 C68 C58 122.1(4) . .
O3 C68 C67 119.1(4) . .
C58 C68 C67 118.9(3) . .
C71 C69 C70 107.2(3) . .
C71 C69 C67 110.3(4) . .
C70 C69 C67 112.5(4) . .
C71 C69 C72 109.8(4) . .
C70 C69 C72 108.4(4) . .
C67 C69 C72 108.7(3) . .
C76 C74 C75 106.6(4) . .
C76 C74 C73 111.1(4) . .
C75 C74 C73 108.6(4) . .
C76 C74 C48 108.5(4) . .
C75 C74 C48 112.6(3) . .
C73 C74 C48 109.4(4) . .
O5 C77 O6 118.7(4) . .
O5 C77 C78 122.3(4) . .
O6 C77 C78 119.0(4) . .
O5 C77 Ni4 62.8(2) . .
O6 C77 Ni4 55.9(2) . .
C78 C77 Ni4 174.4(4) . .
C83 C78 C77 121.5(5) . .
C83 C78 C79 115.8(5) . .
C77 C78 C79 122.6(5) . .
C80 C79 C78 121.8(6) . .
C81 C80 C79 118.7(6) . .
C82 C81 C80 119.5(6) . .
C82 C81 C81 117.8(8) . 3_546
C80 C81 C81 122.3(8) . 3_546
C81 C82 C83 120.3(7) . .
C78 C83 C82 123.3(6) . .
O7 C84 O8 119.6(4) . 4_655
O7 C84 C85 122.2(4) . .
O8 C84 C85 118.2(4) 4_655 .
O7 C84 Ni3 62.7(2) . .
O8 C84 Ni3 56.9(2) 4_655 .
C85 C84 Ni3 174.8(3) . .
C90 C85 C84 122.0(4) . .
C90 C85 C86 115.1(5) . .
C84 C85 C86 122.7(5) . .
C87 C86 C85 121.7(6) . .
C86 C87 C88 121.7(5) . .
C89 C88 C87 116.7(6) . .
C89 C88 C88 121.4(7) . 3_575
C87 C88 C88 121.5(7) . 3_575
C90 C89 C88 121.0(6) . .
C85 C90 C89 123.1(5) . .
C92 N90 C92 66(2) 3_576 .
C92 N90 C93 137.3(18) 3_576 .
C92 N90 C93 118.4(10) . .
C92 N90 C93 118.4(10) 3_576 3_576
C92 N90 C93 137.3(18) . 3_576
C93 N90 C93 87(2) . 3_576
C92 N90 C91 59.3(12) 3_576 .
C92 N90 C91 110.2(18) . .
C93 N90 C91 131.0(16) . .
C93 N90 C91 59.1(10) 3_576 .
C92 N90 C91 110.2(18) 3_576 3_576
C92 N90 C91 59.3(12) . 3_576
C93 N90 C91 59.1(10) . 3_576
C93 N90 C91 131.0(16) 3_576 3_576
C91 N90 C91 169(2) . 3_576
O98 C91 N90 112.6(17) . .
C95 N91 C95 70.4(19) . 3_565
C95 N91 C94 122.3(12) . .
C95 N91 C94 69.8(12) 3_565 .
C95 N91 C94 69.8(12) . 3_565
C95 N91 C94 122.3(12) 3_565 3_565
C94 N91 C94 167(2) . 3_565
C95 N91 C96 134.1(13) . 3_565
C95 N91 C96 114.0(9) 3_565 3_565
C94 N91 C96 44.8(13) . 3_565
C94 N91 C96 123.6(12) 3_565 3_565
C95 N91 C96 114.0(9) . .
C95 N91 C96 134.1(13) 3_565 .
C94 N91 C96 123.6(12) . .
C94 N91 C96 44.8(13) 3_565 .
C96 N91 C96 95.1(16) 3_565 .
O97 C96 N91 131.6(14) . .
C12 N3 C13 119.0(3) . .
C12 N3 Ni1 126.3(3) . .
C13 N3 Ni1 114.3(2) . .
C57 N7 C56 121.6(3) . .
C57 N7 Ni2 126.8(3) . .
C56 N7 Ni2 111.6(2) . .
C28 N1 C29 116.0(3) . .
C28 N1 Ni3 122.2(3) . .
C29 N1 Ni3 121.5(3) . .
C40 N5 C39 117.8(3) . .
C40 N5 Ni4 121.9(3) . .
C39 N5 Ni4 119.9(3) . .
C19 N2 C18 120.3(3) . .
C19 N2 Ni1 127.0(3) . .
C18 N2 Ni1 112.2(2) . .
C50 N6 C51 120.6(3) . .
C50 N6 Ni2 126.6(3) . .
C51 N6 Ni2 112.8(3) . .
C63 N8 C64 114.8(5) . .
C1 N4 C5 114.5(4) . .
C68 O3 Ni2 127.7(3) . .
C9 O1 Ni1 129.4(3) . .
C47 O4 Ni2 129.5(3) . .
C21 O2 Ni1 129.0(2) . .
C77 O5 Ni4 86.7(3) . .
C84 O7 Ni3 86.5(2) . .
C84 O8 Ni3 91.6(2) 4_655 .
C77 O6 Ni4 92.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni3 N1 2.044(3) .
Ni3 N1 2.044(3) 4_655
Ni3 O8 2.061(3) .
Ni3 O8 2.061(3) 4_655
Ni3 O7 2.189(3) .
Ni3 O7 2.189(3) 4_655
Ni3 C84 2.459(4) 4_655
Ni3 C84 2.459(4) .
Ni2 N7 1.834(3) .
Ni2 O4 1.842(3) .
Ni2 N6 1.860(3) .
Ni2 O3 1.861(3) .
Ni1 N2 1.845(3) .
Ni1 O1 1.849(3) .
Ni1 O2 1.852(3) .
Ni1 N3 1.856(3) .
Ni4 O6 2.040(3) 4
Ni4 O6 2.040(3) .
Ni4 N5 2.058(3) 4
Ni4 N5 2.058(3) .
Ni4 O5 2.193(3) 4
Ni4 O5 2.193(3) .
Ni4 C77 2.461(4) 4
Ni4 C77 2.461(4) .
C1 N4 1.298(7) .
C1 C2 1.390(7) .
C2 C3 1.384(6) .
C3 C4 1.369(6) .
C3 C6 1.484(6) .
C4 C5 1.372(7) .
C5 N4 1.317(7) .
C6 C11 1.376(6) .
C6 C7 1.410(6) .
C7 C8 1.370(6) .
C8 C9 1.437(6) .
C8 C36 1.540(6) .
C9 O1 1.317(5) .
C9 C10 1.412(6) .
C10 C11 1.395(5) .
C10 C12 1.439(5) .
C12 N3 1.288(5) .
C13 N3 1.488(4) .
C13 C18 1.520(5) .
C13 C14 1.533(5) .
C14 C15 1.533(5) .
C15 C16 1.519(6) .
C16 C17 1.542(6) .
C17 C18 1.514(5) .
C18 N2 1.479(5) .
C19 N2 1.295(5) .
C19 C20 1.427(5) .
C20 C25 1.397(5) .
C20 C21 1.416(5) .
C21 O2 1.313(4) .
C21 C22 1.444(5) .
C22 C23 1.374(5) .
C22 C31 1.536(5) .
C23 C24 1.413(6) .
C24 C25 1.379(5) .
C24 C26 1.486(5) .
C26 C30 1.386(5) .
C26 C27 1.404(5) .
C27 C28 1.368(6) .
C28 N1 1.349(5) .
C29 N1 1.370(5) .
C29 C30 1.376(6) .
C31 C32 1.520(7) .
C31 C34 1.537(6) .
C31 C33 1.556(6) .
C35 C36 1.527(7) .
C36 C38 1.549(6) .
C36 C37 1.554(7) .
C39 N5 1.348(5) .
C39 C43 1.371(6) .
C40 N5 1.310(5) .
C40 C41 1.395(5) .
C41 C42 1.399(5) .
C42 C43 1.402(6) .
C42 C44 1.470(5) .
C44 C45 1.388(6) .
C44 C49 1.408(6) .
C45 C46 1.406(5) .
C46 C47 1.433(6) .
C46 C50 1.451(5) .
C47 O4 1.300(5) .
C47 C48 1.436(6) .
C48 C49 1.386(6) .
C48 C74 1.544(5) .
C50 N6 1.293(5) .
C51 N6 1.489(5) .
C51 C56 1.508(6) .
C51 C52 1.520(6) .
C52 C53 1.530(6) .
C53 C54 1.507(8) .
C54 C55 1.536(7) .
C55 C56 1.511(5) .
C56 N7 1.469(5) .
C57 N7 1.302(5) .
C57 C58 1.431(5) .
C58 C59 1.401(6) .
C58 C68 1.429(5) .
C59 C60 1.343(6) .
C60 C66 1.413(6) .
C60 C61 1.490(6) .
C61 C65 1.384(6) .
C61 C62 1.394(6) .
C62 C63 1.365(7) .
C63 N8 1.335(7) .
C64 N8 1.336(7) .
C64 C65 1.372(7) .
C66 C67 1.396(6) .
C67 C68 1.434(6) .
C67 C69 1.528(6) .
C68 O3 1.312(5) .
C69 C71 1.525(6) .
C69 C70 1.525(6) .
C69 C72 1.544(6) .
C73 C74 1.540(6) .
C74 C76 1.531(6) .
C74 C75 1.532(6) .
C77 O5 1.250(5) .
C77 O6 1.284(5) .
C77 C78 1.417(6) .
C78 C83 1.373(9) .
C78 C79 1.453(8) .
C79 C80 1.422(8) .
C80 C81 1.407(9) .
C81 C82 1.403(9) .
C81 C81 1.458(12) 3_546
C82 C83 1.407(9) .
C84 O7 1.263(5) .
C84 O8 1.284(5) 4_655
C84 C85 1.415(6) .
C85 C90 1.391(7) .
C85 C86 1.430(7) .
C86 C87 1.380(8) .
C87 C88 1.409(9) .
C88 C89 1.402(8) .
C88 C88 1.443(11) 3_575
C89 C90 1.396(8) .
N90 C92 1.387(9) 3_576
N90 C92 1.387(9) .
N90 C93 1.395(9) .
N90 C93 1.395(9) 3_576
N90 C91 1.418(10) .
N90 C91 1.418(10) 3_576
C91 O98 1.191(10) .
N91 C95 1.368(9) .
N91 C95 1.368(9) 3_565
N91 C94 1.414(9) .
N91 C94 1.414(9) 3_565
N91 C96 1.417(9) 3_565
N91 C96 1.417(9) .
C96 O97 1.208(9) .
O8 C84 1.284(5) 4_655
