#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329230.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_4329230
loop_
_publ_author_name
'Shigehisa Akine'
'Hiroki Nagumo'
'Tatsuya Nabeshima'
_publ_contact_author_address
;
Tsukuba, Ibaraki 305-8571, Japan
;
_publ_contact_author_email       akine@chem.tsukuba.ac.jp
_publ_contact_author_fax         +81-29-853-4527
_publ_contact_author_name        'Shigehisa Akine'
_publ_contact_author_phone       +81-29-853-4527
_publ_section_title
;
 Hierarchical Helix of Helix in the Crystal: Formation of Variable-Pitch
 Helical π-Stacked Array of Single-Helical Dinuclear Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5506
_journal_page_last               5508
_journal_paper_doi               10.1021/ic3004273
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         C72.50H70.50N7.20Ni2O9.35
_chemical_formula_sum            'C72.5 H70.5 N7.2 Ni2 O9.35'
_chemical_formula_weight         1309.68
_chemical_name_common            '[LNi2]_3.2DMF_0.15iPr2O'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 90.5890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   22.1467(6)
_cell_length_b                   27.5484(8)
_cell_length_c                   31.0547(8)
_cell_measurement_reflns_used    167384
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.48
_cell_volume                     18945.7(9)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2009)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD (Sheldrick, 2000)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer confocal mirror'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            167384
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.8789
_exptl_absorpt_correction_T_min  0.8260
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             8240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2438
_refine_ls_number_reflns         43405
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0489
_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)+(0.0868P)²+16.0286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                38729
_reflns_number_total             43405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3004273_si_003.cif
_cod_data_source_block           nag372
_cod_original_formula_sum        'C72.50 H70.50 N7.20 Ni2 O9.35'
_cod_database_code               4329230
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.016578(18) 0.44425(2) 0.066531(11) 0.03051(9) Uani 1 1 d . . .
C1 C 0.07183(18) 0.38472(16) 0.02982(10) 0.0444(9) Uani 1 1 d . . .
C2 C 0.04856(18) 0.34140(16) 0.04674(12) 0.0468(10) Uani 1 1 d . . .
C3 C 0.0705(2) 0.29745(18) 0.03059(15) 0.0620(12) Uani 1 1 d . . .
H1 H 0.0533 0.2681 0.0408 0.074 Uiso 1 1 calc R . .
C4 C 0.1164(2) 0.2946(2) 0.00011(14) 0.0678(15) Uani 1 1 d . . .
C5 C 0.1419(2) 0.3364(2) -0.01381(14) 0.0624(13) Uani 1 1 d . . .
H2 H 0.1744 0.3349 -0.0335 0.075 Uiso 1 1 calc R . .
C6 C 0.12170(18) 0.3811(2) 0.00000(11) 0.0567(13) Uani 1 1 d . . .
O1 O 0.05371(11) 0.42816(10) 0.03961(7) 0.0386(6) Uani 1 1 d . . .
C7 C 0.1502(2) 0.4247(2) -0.01536(12) 0.0588(12) Uani 1 1 d . . .
H3 H 0.1333 0.4550 -0.0072 0.071 Uiso 1 1 calc R . .
O2 O 0.19568(16) 0.42508(19) -0.03861(10) 0.0851(13) Uani 1 1 d . . .
C8 C 0.1373(3) 0.2430(2) -0.01517(19) 0.090(2) Uani 1 1 d . . .
C9 C 0.1802(3) 0.2494(3) -0.0558(2) 0.107(2) Uani 1 1 d . . .
H4 H 0.1578 0.2655 -0.0791 0.161 Uiso 1 1 calc R . .
H5 H 0.1939 0.2175 -0.0656 0.161 Uiso 1 1 calc R . .
H6 H 0.2152 0.2692 -0.0476 0.161 Uiso 1 1 calc R . .
C10 C 0.1724(3) 0.2183(2) 0.0197(2) 0.089(2) Uani 1 1 d . . .
H7 H 0.2056 0.2393 0.0292 0.133 Uiso 1 1 calc R . .
H8 H 0.1887 0.1877 0.0088 0.133 Uiso 1 1 calc R . .
H9 H 0.1458 0.2117 0.0441 0.133 Uiso 1 1 calc R . .
C11 C 0.0849(2) 0.2136(2) -0.0322(2) 0.0817(17) Uani 1 1 d . . .
H10 H 0.0639 0.2319 -0.0549 0.123 Uiso 1 1 calc R . .
H11 H 0.0568 0.2068 -0.0087 0.123 Uiso 1 1 calc R . .
H12 H 0.0998 0.1829 -0.0440 0.123 Uiso 1 1 calc R . .
N1 N -0.02775(14) 0.38262(11) 0.08957(9) 0.0365(6) Uani 1 1 d . . .
C12 C 0.00362(19) 0.34167(15) 0.08137(12) 0.0461(9) Uani 1 1 d . . .
C13 C -0.0053(2) 0.30006(16) 0.10662(13) 0.0577(11) Uani 1 1 d . . .
H13 H 0.0182 0.2718 0.1017 0.069 Uiso 1 1 calc R . .
C14 C -0.0475(2) 0.30020(18) 0.13811(15) 0.0657(13) Uani 1 1 d . . .
H14 H -0.0533 0.2719 0.1551 0.079 Uiso 1 1 calc R . .
C15 C -0.0823(2) 0.34141(17) 0.14572(13) 0.0525(10) Uani 1 1 d . . .
H15 H -0.1132 0.3415 0.1667 0.063 Uiso 1 1 calc R . .
C16 C -0.06992(17) 0.38207(15) 0.12133(10) 0.0413(8) Uani 1 1 d . . .
N2 N -0.08540(12) 0.46230(11) 0.09692(8) 0.0335(6) Uani 1 1 d . . .
C17 C -0.10173(17) 0.42804(15) 0.12613(10) 0.0412(8) Uani 1 1 d . . .
C18 C -0.1465(2) 0.43726(18) 0.15638(12) 0.0551(10) Uani 1 1 d . . .
H16 H -0.1583 0.4129 0.1762 0.066 Uiso 1 1 calc R . .
C19 C -0.1732(2) 0.4822(2) 0.15695(15) 0.0626(13) Uani 1 1 d . . .
H17 H -0.2015 0.4902 0.1786 0.075 Uiso 1 1 calc R . .
C20 C -0.15857(19) 0.51544(17) 0.12598(13) 0.0512(10) Uani 1 1 d . . .
H18 H -0.1786 0.5459 0.1254 0.061 Uiso 1 1 calc R . .
C21 C -0.11444(15) 0.50522(14) 0.09512(11) 0.0386(8) Uani 1 1 d . . .
C22 C -0.02976(15) 0.57695(13) 0.01040(10) 0.0341(7) Uani 1 1 d . . .
C23 C -0.04355(14) 0.53934(12) 0.04031(10) 0.0318(7) Uani 1 1 d . . .
C24 C -0.10015(15) 0.54034(13) 0.06126(10) 0.0363(7) Uani 1 1 d . . .
C25 C -0.14253(17) 0.57518(15) 0.05018(11) 0.0445(9) Uani 1 1 d . . .
H19 H -0.1811 0.5741 0.0632 0.053 Uiso 1 1 calc R . .
C26 C -0.13050(18) 0.61196(15) 0.02042(12) 0.0457(9) Uani 1 1 d . . .
C27 C -0.1755(2) 0.64678(16) 0.00834(13) 0.0530(10) Uani 1 1 d . . .
H20 H -0.2145 0.6452 0.0207 0.064 Uiso 1 1 calc R . .
C28 C -0.1628(2) 0.68206(17) -0.02069(13) 0.0615(13) Uani 1 1 d . . .
H21 H -0.1931 0.7048 -0.0287 0.074 Uiso 1 1 calc R . .
C29 C -0.1051(2) 0.68513(15) -0.03899(12) 0.0527(10) Uani 1 1 d . . .
H22 H -0.0964 0.7105 -0.0587 0.063 Uiso 1 1 calc R . .
C30 C -0.0615(2) 0.65203(15) -0.02863(11) 0.0479(9) Uani 1 1 d . . .
H23 H -0.0229 0.6547 -0.0414 0.057 Uiso 1 1 calc R . .
C31 C -0.07241(17) 0.61351(14) 0.00093(10) 0.0398(8) Uani 1 1 d . . .
O3 O -0.00208(10) 0.50637(9) 0.04770(7) 0.0328(5) Uani 1 1 d . . .
Ni2 Ni 0.08442(2) 0.44180(2) 0.147109(13) 0.03824(10) Uani 1 1 d . . .
Ni3 Ni 0.185640(19) 0.40164(2) 0.223677(13) 0.03397(9) Uani 1 1 d . . .
C32 C 0.1654(2) 0.3706(2) 0.11782(13) 0.0632(13) Uani 1 1 d . . .
C33 C 0.2048(2) 0.4044(2) 0.09640(13) 0.0647(14) Uani 1 1 d . . .
C34 C 0.2578(2) 0.3852(3) 0.07991(16) 0.0826(19) Uani 1 1 d . . .
H24 H 0.2843 0.4070 0.0658 0.099 Uiso 1 1 calc R . .
C35 C 0.2755(3) 0.3365(3) 0.0823(2) 0.109(3) Uani 1 1 d . . .
C36 C 0.2359(3) 0.3049(3) 0.0996(2) 0.100(2) Uani 1 1 d . . .
H25 H 0.2451 0.2712 0.0989 0.120 Uiso 1 1 calc R . .
C37 C 0.1821(3) 0.3197(2) 0.11830(16) 0.0832(19) Uani 1 1 d . . .
O4 O 0.11469(14) 0.38150(12) 0.13736(9) 0.0538(7) Uani 1 1 d . . .
C38 C 0.1417(3) 0.2846(2) 0.13638(18) 0.0833(18) Uani 1 1 d . . .
H26 H 0.1065 0.2964 0.1501 0.100 Uiso 1 1 calc R . .
O5 O 0.1491(2) 0.24023(16) 0.13548(14) 0.1061(16) Uani 1 1 d . . .
C39 C 0.3342(3) 0.3211(3) 0.0581(2) 0.131(3) Uani 1 1 d . . .
C40 C 0.3524(4) 0.2694(4) 0.0702(3) 0.179(5) Uani 1 1 d . . .
H27 H 0.3601 0.2676 0.1013 0.268 Uiso 1 1 calc R . .
H28 H 0.3891 0.2604 0.0548 0.268 Uiso 1 1 calc R . .
H29 H 0.3197 0.2470 0.0624 0.268 Uiso 1 1 calc R . .
C41 C 0.3231(3) 0.3227(4) 0.0113(2) 0.123(3) Uani 1 1 d . . .
H30 H 0.3112 0.3556 0.0028 0.185 Uiso 1 1 calc R . .
H31 H 0.2906 0.2999 0.0038 0.185 Uiso 1 1 calc R . .
H32 H 0.3600 0.3135 -0.0038 0.185 Uiso 1 1 calc R . .
C42 C 0.3871(3) 0.3538(5) 0.0715(4) 0.213(6) Uani 1 1 d . . .
H33 H 0.3932 0.3518 0.1028 0.319 Uiso 1 1 calc R . .
H34 H 0.3781 0.3875 0.0634 0.319 Uiso 1 1 calc R . .
H35 H 0.4238 0.3431 0.0570 0.319 Uiso 1 1 calc R . .
N3 N 0.13872(15) 0.47322(14) 0.11063(9) 0.0462(8) Uani 1 1 d . . .
C43 C 0.18763(19) 0.4548(2) 0.09030(11) 0.0557(12) Uani 1 1 d . . .
C44 C 0.2192(2) 0.4843(3) 0.06177(14) 0.0761(18) Uani 1 1 d . . .
H36 H 0.2534 0.4715 0.0474 0.091 Uiso 1 1 calc R . .
C45 C 0.2021(2) 0.5311(3) 0.05398(16) 0.0798(18) Uani 1 1 d . . .
H37 H 0.2242 0.5506 0.0344 0.096 Uiso 1 1 calc R . .
C46 C 0.15249(19) 0.5500(2) 0.07474(12) 0.0590(12) Uani 1 1 d . . .
H38 H 0.1397 0.5824 0.0697 0.071 Uiso 1 1 calc R . .
C47 C 0.12223(17) 0.52048(17) 0.10279(11) 0.0458(9) Uani 1 1 d . . .
N4 N 0.04794(13) 0.50198(12) 0.15472(8) 0.0367(6) Uani 1 1 d . . .
C48 C 0.06979(17) 0.53624(14) 0.12664(10) 0.0404(8) Uani 1 1 d . . .
C49 C 0.04306(18) 0.58125(15) 0.12284(11) 0.0448(9) Uani 1 1 d . . .
H39 H 0.0596 0.6051 0.1042 0.054 Uiso 1 1 calc R . .
C50 C -0.00786(19) 0.59138(14) 0.14632(11) 0.0447(8) Uani 1 1 d . . .
H40 H -0.0280 0.6216 0.1428 0.054 Uiso 1 1 calc R . .
C51 C -0.02934(18) 0.55764(14) 0.17488(11) 0.0409(8) Uani 1 1 d . . .
H41 H -0.0643 0.5644 0.1912 0.049 Uiso 1 1 calc R . .
C52 C 0.00066(16) 0.51311(13) 0.17977(10) 0.0373(7) Uani 1 1 d . . .
C53 C -0.00787(14) 0.40019(13) 0.24993(10) 0.0353(7) Uani 1 1 d . . .
C54 C 0.00284(15) 0.42956(13) 0.21410(10) 0.0361(7) Uani 1 1 d . . .
C55 C -0.01690(16) 0.47929(13) 0.21457(11) 0.0375(7) Uani 1 1 d . . .
C56 C -0.05043(16) 0.49559(15) 0.24847(11) 0.0411(7) Uani 1 1 d . . .
H42 H -0.0650 0.5280 0.2478 0.049 Uiso 1 1 calc R . .
C57 C -0.06397(16) 0.46658(15) 0.28381(11) 0.0415(8) Uani 1 1 d . . .
C58 C -0.09712(19) 0.48469(18) 0.31905(13) 0.0542(10) Uani 1 1 d . . .
H43 H -0.1131 0.5167 0.3178 0.065 Uiso 1 1 calc R . .
C59 C -0.1065(2) 0.4567(2) 0.35510(14) 0.0616(12) Uani 1 1 d . . .
H44 H -0.1291 0.4693 0.3784 0.074 Uiso 1 1 calc R . .
C60 C -0.08297(17) 0.41002(18) 0.35733(13) 0.0549(11) Uani 1 1 d . . .
H45 H -0.0884 0.3912 0.3826 0.066 Uiso 1 1 calc R . .
C61 C -0.05188(16) 0.39073(16) 0.32323(12) 0.0455(9) Uani 1 1 d . . .
H46 H -0.0374 0.3583 0.3252 0.055 Uiso 1 1 calc R . .
C62 C -0.04080(15) 0.41787(14) 0.28521(11) 0.0382(7) Uani 1 1 d . . .
O6 O 0.03000(13) 0.41047(9) 0.18045(8) 0.0420(6) Uani 1 1 d . . .
C63 C 0.02017(16) 0.35028(13) 0.24993(11) 0.0394(8) Uani 1 1 d . . .
C64 C 0.08346(16) 0.34806(13) 0.24718(10) 0.0361(7) Uani 1 1 d . . .
C65 C 0.11184(18) 0.30141(14) 0.24232(12) 0.0450(9) Uani 1 1 d . . .
C66 C 0.0770(2) 0.26021(15) 0.24301(13) 0.0500(10) Uani 1 1 d . . .
H47 H 0.0962 0.2295 0.2408 0.060 Uiso 1 1 calc R . .
C67 C 0.0143(2) 0.26178(15) 0.24690(13) 0.0523(10) Uani 1 1 d . . .
C68 C -0.0219(2) 0.21896(17) 0.24677(16) 0.0634(13) Uani 1 1 d . . .
H48 H -0.0026 0.1882 0.2454 0.076 Uiso 1 1 calc R . .
C69 C -0.0827(2) 0.22067(19) 0.24856(16) 0.0694(14) Uani 1 1 d . . .
H49 H -0.1056 0.1915 0.2488 0.083 Uiso 1 1 calc R . .
C70 C -0.1117(2) 0.26569(19) 0.25004(14) 0.0616(12) Uani 1 1 d . . .
H50 H -0.1545 0.2669 0.2505 0.074 Uiso 1 1 calc R . .
C71 C -0.07973(19) 0.30787(16) 0.25075(13) 0.0501(10) Uani 1 1 d . . .
H51 H -0.1006 0.3379 0.2519 0.060 Uiso 1 1 calc R . .
C72 C -0.01527(17) 0.30763(14) 0.24988(12) 0.0448(9) Uani 1 1 d . . .
O7 O 0.11408(11) 0.38879(9) 0.24956(7) 0.0358(5) Uani 1 1 d . . .
N5 N 0.20953(14) 0.33628(12) 0.22322(9) 0.0399(7) Uani 1 1 d . . .
C73 C 0.17692(18) 0.29729(14) 0.23574(12) 0.0442(9) Uani 1 1 d . . .
C74 C 0.2062(2) 0.25216(16) 0.24033(13) 0.0514(10) Uani 1 1 d . . .
H52 H 0.1842 0.2251 0.2508 0.062 Uiso 1 1 calc R . .
C75 C 0.2655(2) 0.24656(17) 0.23009(14) 0.0586(11) Uani 1 1 d . . .
H53 H 0.2846 0.2159 0.2330 0.070 Uiso 1 1 calc R . .
C76 C 0.2974(2) 0.28645(18) 0.21526(13) 0.0557(11) Uani 1 1 d . . .
H54 H 0.3385 0.2834 0.2073 0.067 Uiso 1 1 calc R . .
C77 C 0.26833(18) 0.33052(15) 0.21225(12) 0.0453(9) Uani 1 1 d . . .
N6 N 0.26066(13) 0.41528(12) 0.19911(8) 0.0382(7) Uani 1 1 d . . .
C78 C 0.29661(17) 0.37535(17) 0.19737(11) 0.0468(9) Uani 1 1 d . . .
C79 C 0.35470(19) 0.37687(19) 0.18219(13) 0.0540(10) Uani 1 1 d . . .
H55 H 0.3782 0.3481 0.1803 0.065 Uiso 1 1 calc R . .
C80 C 0.37832(18) 0.42129(19) 0.16974(13) 0.0557(11) Uani 1 1 d . . .
H56 H 0.4185 0.4236 0.1596 0.067 Uiso 1 1 calc R . .
C81 C 0.34250(17) 0.46188(18) 0.17234(11) 0.0484(9) Uani 1 1 d . . .
H57 H 0.3586 0.4925 0.1644 0.058 Uiso 1 1 calc R . .
C82 C 0.28224(16) 0.45915(16) 0.18657(10) 0.0424(9) Uani 1 1 d . . .
C83 C 0.18945(15) 0.50269(14) 0.21178(9) 0.0346(7) Uani 1 1 d . . .
C84 C 0.24510(16) 0.50181(15) 0.18903(10) 0.0395(8) Uani 1 1 d . . .
C85 C 0.26509(18) 0.54622(18) 0.16952(12) 0.0506(10) Uani 1 1 d . . .
H58 H 0.3009 0.5454 0.1530 0.061 Uiso 1 1 calc R . .
C86 C 0.23574(18) 0.58937(16) 0.17330(12) 0.0482(9) Uani 1 1 d . . .
C87 C 0.18440(17) 0.59083(15) 0.19835(12) 0.0437(8) Uani 1 1 d . . .
H59 H 0.1649 0.6211 0.2030 0.052 Uiso 1 1 calc R . .
C88 C 0.16061(16) 0.54897(14) 0.21688(10) 0.0379(8) Uani 1 1 d . . .
O8 O 0.16366(10) 0.46545(9) 0.22801(7) 0.0336(5) Uani 1 1 d . . .
C89 C 0.10578(17) 0.55224(14) 0.24206(11) 0.0398(8) Uani 1 1 d . . .
H60 H 0.0895 0.5230 0.2533 0.048 Uiso 1 1 calc R . .
O9 O 0.07910(14) 0.59027(11) 0.24980(10) 0.0544(7) Uani 1 1 d . . .
C90 C 0.2606(2) 0.6366(2) 0.15284(16) 0.0634(13) Uani 1 1 d . . .
C91 C 0.2120(3) 0.6630(2) 0.12918(18) 0.0751(15) Uani 1 1 d . . .
H61 H 0.1931 0.6412 0.1080 0.113 Uiso 1 1 calc R . .
H62 H 0.2293 0.6911 0.1143 0.113 Uiso 1 1 calc R . .
H63 H 0.1815 0.6742 0.1496 0.113 Uiso 1 1 calc R . .
C92 C 0.2911(3) 0.6658(2) 0.1852(2) 0.100(2) Uani 1 1 d . . .
H64 H 0.3225 0.6463 0.1993 0.150 Uiso 1 1 calc R . .
H65 H 0.2618 0.6766 0.2066 0.150 Uiso 1 1 calc R . .
H66 H 0.3095 0.6941 0.1714 0.150 Uiso 1 1 calc R . .
C93 C 0.3090(4) 0.6237(3) 0.1189(4) 0.169(5) Uani 1 1 d . . .
H67 H 0.2906 0.6040 0.0961 0.254 Uiso 1 1 calc R . .
H68 H 0.3418 0.6054 0.1328 0.254 Uiso 1 1 calc R . .
H69 H 0.3252 0.6537 0.1065 0.254 Uiso 1 1 calc R . .
Ni4 Ni 0.270385(16) 0.420674(17) 0.309712(11) 0.02243(7) Uani 1 1 d . . .
Ni5 Ni 0.389522(15) 0.494720(17) 0.364761(10) 0.02075(7) Uani 1 1 d . . .
C94 C 0.27495(13) 0.52165(11) 0.29745(9) 0.0243(6) Uani 1 1 d . . .
C95 C 0.22130(13) 0.53077(12) 0.32075(9) 0.0273(6) Uani 1 1 d . . .
C96 C 0.20718(15) 0.57839(13) 0.33226(11) 0.0345(7) Uani 1 1 d . . .
H70 H 0.1720 0.5838 0.3489 0.041 Uiso 1 1 calc R . .
C97 C 0.24226(15) 0.61860(12) 0.32056(12) 0.0363(7) Uani 1 1 d . . .
C98 C 0.29141(15) 0.60923(11) 0.29519(11) 0.0320(7) Uani 1 1 d . . .
H71 H 0.3148 0.6359 0.2855 0.038 Uiso 1 1 calc R . .
C99 C 0.30861(13) 0.56262(11) 0.28305(10) 0.0281(6) Uani 1 1 d . . .
O10 O 0.29536(10) 0.47878(8) 0.28728(7) 0.0265(4) Uani 1 1 d . . .
C100 C 0.35952(14) 0.55535(13) 0.25459(10) 0.0311(7) Uani 1 1 d . . .
H72 H 0.3700 0.5230 0.2473 0.037 Uiso 1 1 calc R . .
O11 O 0.38967(11) 0.58812(10) 0.23950(8) 0.0422(6) Uani 1 1 d . . .
C101 C 0.22134(18) 0.67037(13) 0.33097(14) 0.0476(9) Uani 1 1 d . . .
C102 C 0.2749(2) 0.70491(16) 0.3344(2) 0.0714(15) Uani 1 1 d . . .
H73 H 0.2975 0.7042 0.3074 0.107 Uiso 1 1 calc R . .
H74 H 0.3013 0.6948 0.3582 0.107 Uiso 1 1 calc R . .
H75 H 0.2603 0.7379 0.3396 0.107 Uiso 1 1 calc R . .
C103 C 0.1784(3) 0.68554(18) 0.29434(18) 0.0783(16) Uani 1 1 d . . .
H76 H 0.1998 0.6841 0.2669 0.117 Uiso 1 1 calc R . .
H77 H 0.1644 0.7188 0.2993 0.117 Uiso 1 1 calc R . .
H78 H 0.1437 0.6635 0.2934 0.117 Uiso 1 1 calc R . .
C104 C 0.1877(2) 0.67269(16) 0.37330(17) 0.0606(12) Uani 1 1 d . . .
H79 H 0.1528 0.6508 0.3720 0.091 Uiso 1 1 calc R . .
H80 H 0.1738 0.7060 0.3783 0.091 Uiso 1 1 calc R . .
H81 H 0.2147 0.6628 0.3969 0.091 Uiso 1 1 calc R . .
N7 N 0.19697(10) 0.44502(10) 0.32956(7) 0.0254(5) Uani 1 1 d . . .
C105 C 0.17858(13) 0.49191(12) 0.33069(9) 0.0282(6) Uani 1 1 d . . .
C106 C 0.11817(14) 0.50183(13) 0.33991(10) 0.0334(7) Uani 1 1 d . . .
H82 H 0.1050 0.5346 0.3408 0.040 Uiso 1 1 calc R . .
C107 C 0.07743(14) 0.46552(14) 0.34765(10) 0.0375(7) Uani 1 1 d . . .
H83 H 0.0362 0.4729 0.3528 0.045 Uiso 1 1 calc R . .
C108 C 0.09709(15) 0.41827(14) 0.34784(10) 0.0359(7) Uani 1 1 d . . .
H84 H 0.0700 0.3925 0.3539 0.043 Uiso 1 1 calc R . .
C109 C 0.15739(13) 0.40890(12) 0.33894(9) 0.0283(6) Uani 1 1 d . . .
N8 N 0.24334(12) 0.36022(9) 0.32866(8) 0.0271(5) Uani 1 1 d . . .
C110 C 0.18365(14) 0.36048(12) 0.33887(10) 0.0305(6) Uani 1 1 d . . .
C111 C 0.15309(16) 0.31874(13) 0.34897(11) 0.0380(7) Uani 1 1 d . . .
H85 H 0.1115 0.3198 0.3562 0.046 Uiso 1 1 calc R . .
C112 C 0.18402(17) 0.27524(13) 0.34836(12) 0.0408(8) Uani 1 1 d . . .
H86 H 0.1636 0.2458 0.3549 0.049 Uiso 1 1 calc R . .
C113 C 0.24387(16) 0.27445(12) 0.33842(11) 0.0378(7) Uani 1 1 d . . .
H87 H 0.2649 0.2444 0.3376 0.045 Uiso 1 1 calc R . .
C114 C 0.27463(14) 0.31809(11) 0.32930(10) 0.0290(6) Uani 1 1 d . . .
C115 C 0.43280(14) 0.35834(11) 0.29697(10) 0.0294(6) Uani 1 1 d . . .
C116 C 0.36956(13) 0.35891(11) 0.30192(9) 0.0267(6) Uani 1 1 d . . .
C117 C 0.34024(14) 0.31838(11) 0.32218(10) 0.0289(6) Uani 1 1 d . . .
C118 C 0.37442(16) 0.27980(12) 0.33593(11) 0.0350(7) Uani 1 1 d . . .
H88 H 0.3549 0.2531 0.3493 0.042 Uiso 1 1 calc R . .
C119 C 0.43763(16) 0.27835(12) 0.33088(11) 0.0359(7) Uani 1 1 d . . .
C120 C 0.47212(19) 0.23840(14) 0.34753(13) 0.0469(9) Uani 1 1 d . . .
H89 H 0.4522 0.2116 0.3603 0.056 Uiso 1 1 calc R . .
C121 C 0.5332(2) 0.23884(16) 0.34500(14) 0.0549(10) Uani 1 1 d . . .
H90 H 0.5562 0.2127 0.3565 0.066 Uiso 1 1 calc R . .
C122 C 0.56269(17) 0.27844(15) 0.32514(14) 0.0494(9) Uani 1 1 d . . .
H91 H 0.6054 0.2783 0.3229 0.059 Uiso 1 1 calc R . .
C123 C 0.53093(16) 0.31646(14) 0.30927(12) 0.0425(8) Uani 1 1 d . . .
H92 H 0.5518 0.3427 0.2962 0.051 Uiso 1 1 calc R . .
C124 C 0.46679(15) 0.31790(12) 0.31171(11) 0.0334(7) Uani 1 1 d . . .
O12 O 0.33976(9) 0.39615(8) 0.28662(6) 0.0261(4) Uani 1 1 d . . .
C125 C 0.46152(13) 0.40217(12) 0.27895(10) 0.0294(6) Uani 1 1 d . . .
C126 C 0.45698(12) 0.44565(11) 0.30252(9) 0.0251(5) Uani 1 1 d . . .
C127 C 0.48325(12) 0.48907(11) 0.28535(9) 0.0259(6) Uani 1 1 d . . .
C128 C 0.51287(15) 0.48766(12) 0.24620(10) 0.0338(7) Uani 1 1 d . . .
H93 H 0.5301 0.5166 0.2352 0.041 Uiso 1 1 calc R . .
C129 C 0.51804(14) 0.44467(14) 0.22248(10) 0.0364(7) Uani 1 1 d . . .
C130 C 0.54702(17) 0.44375(17) 0.18176(12) 0.0474(9) Uani 1 1 d . . .
H94 H 0.5648 0.4726 0.1710 0.057 Uiso 1 1 calc R . .
C131 C 0.5498(2) 0.40247(18) 0.15809(12) 0.0547(10) Uani 1 1 d . . .
H95 H 0.5683 0.4028 0.1306 0.066 Uiso 1 1 calc R . .
C132 C 0.52501(19) 0.35878(16) 0.17444(13) 0.0510(10) Uani 1 1 d . . .
H96 H 0.5277 0.3297 0.1581 0.061 Uiso 1 1 calc R . .
C133 C 0.49712(16) 0.35812(14) 0.21371(12) 0.0410(8) Uani 1 1 d . . .
H97 H 0.4806 0.3286 0.2241 0.049 Uiso 1 1 calc R . .
C134 C 0.49243(14) 0.40115(13) 0.23936(10) 0.0336(6) Uani 1 1 d . . .
O13 O 0.43069(9) 0.44454(8) 0.34012(6) 0.0262(4) Uani 1 1 d . . .
N9 N 0.43796(11) 0.54199(9) 0.33898(8) 0.0238(5) Uani 1 1 d . . .
C135 C 0.47980(13) 0.53568(11) 0.30845(9) 0.0252(6) Uani 1 1 d . . .
C136 C 0.51829(15) 0.57425(12) 0.29803(10) 0.0320(6) Uani 1 1 d . . .
H98 H 0.5487 0.5695 0.2771 0.038 Uiso 1 1 calc R . .
C137 C 0.51282(16) 0.61881(12) 0.31766(11) 0.0361(7) Uani 1 1 d . . .
H99 H 0.5395 0.6446 0.3108 0.043 Uiso 1 1 calc R . .
C138 C 0.46759(16) 0.62528(11) 0.34768(11) 0.0341(7) Uani 1 1 d . . .
H100 H 0.4616 0.6560 0.3609 0.041 Uiso 1 1 calc R . .
C139 C 0.43164(13) 0.58650(11) 0.35793(9) 0.0267(6) Uani 1 1 d . . .
N10 N 0.35152(11) 0.54603(9) 0.39304(8) 0.0250(5) Uani 1 1 d . . .
C140 C 0.38300(13) 0.58864(11) 0.38917(9) 0.0269(6) Uani 1 1 d . . .
C141 C 0.36924(16) 0.62929(12) 0.41282(11) 0.0353(7) Uani 1 1 d . . .
H101 H 0.3921 0.6582 0.4098 0.042 Uiso 1 1 calc R . .
C142 C 0.32138(17) 0.62723(13) 0.44112(11) 0.0392(8) Uani 1 1 d . . .
H102 H 0.3117 0.6544 0.4586 0.047 Uiso 1 1 calc R . .
C143 C 0.28850(16) 0.58566(13) 0.44347(10) 0.0360(7) Uani 1 1 d . . .
H103 H 0.2543 0.5846 0.4617 0.043 Uiso 1 1 calc R . .
C144 C 0.30389(14) 0.54403(12) 0.41959(9) 0.0272(6) Uani 1 1 d . . .
C145 C 0.29675(12) 0.45300(11) 0.41422(8) 0.0244(6) Uani 1 1 d . . .
C146 C 0.27037(13) 0.49873(13) 0.42483(8) 0.0270(6) Uani 1 1 d . . .
C147 C 0.21341(14) 0.49902(14) 0.44401(9) 0.0336(6) Uani 1 1 d . . .
H104 H 0.1953 0.5296 0.4495 0.040 Uiso 1 1 calc R . .
C148 C 0.18190(15) 0.45796(15) 0.45548(10) 0.0377(8) Uani 1 1 d . . .
C149 C 0.21056(14) 0.41355(13) 0.44854(10) 0.0355(7) Uani 1 1 d . . .
H105 H 0.1915 0.3845 0.4577 0.043 Uiso 1 1 calc R . .
C150 C 0.26630(14) 0.41077(12) 0.42852(9) 0.0290(7) Uani 1 1 d . . .
O14 O 0.34694(9) 0.44736(8) 0.39290(6) 0.0254(4) Uani 1 1 d . . .
C151 C 0.29533(16) 0.36316(12) 0.42277(10) 0.0341(7) Uani 1 1 d . . .
H106 H 0.3318 0.3620 0.4070 0.041 Uiso 1 1 calc R . .
O15 O 0.27578(13) 0.32524(9) 0.43689(8) 0.0446(6) Uani 1 1 d . . .
C152 C 0.12031(15) 0.46065(17) 0.47817(12) 0.0474(9) Uani 1 1 d . . .
C153 C 0.08422(19) 0.5039(2) 0.46242(16) 0.0701(14) Uani 1 1 d . . .
H107 H 0.0775 0.5012 0.4313 0.105 Uiso 1 1 calc R . .
H108 H 0.1066 0.5338 0.4687 0.105 Uiso 1 1 calc R . .
H109 H 0.0452 0.5047 0.4771 0.105 Uiso 1 1 calc R . .
C154 C 0.0823(2) 0.4162(2) 0.4669(2) 0.0767(16) Uani 1 1 d . . .
H110 H 0.0757 0.4148 0.4357 0.115 Uiso 1 1 calc R . .
H111 H 0.0433 0.4183 0.4814 0.115 Uiso 1 1 calc R . .
H112 H 0.1035 0.3868 0.4764 0.115 Uiso 1 1 calc R . .
C155 C 0.1313(2) 0.4640(3) 0.52574(14) 0.088(2) Uani 1 1 d . . .
H113 H 0.1547 0.4358 0.5354 0.132 Uiso 1 1 calc R . .
H114 H 0.0926 0.4648 0.5407 0.132 Uiso 1 1 calc R . .
H115 H 0.1539 0.4938 0.5322 0.132 Uiso 1 1 calc R . .
Ni6 Ni 0.471076(15) 0.498957(18) 0.453172(11) 0.02185(7) Uani 1 1 d . . .
C156 C 0.37484(13) 0.46582(12) 0.50467(9) 0.0256(6) Uani 1 1 d . . .
C157 C 0.38900(13) 0.41611(12) 0.49952(9) 0.0281(6) Uani 1 1 d . . .
C158 C 0.35674(14) 0.38209(12) 0.52400(11) 0.0332(7) Uani 1 1 d . . .
H116 H 0.3671 0.3488 0.5209 0.040 Uiso 1 1 calc R . .
C159 C 0.31096(15) 0.39365(14) 0.55225(11) 0.0376(7) Uani 1 1 d . . .
C160 C 0.29568(14) 0.44214(14) 0.55531(10) 0.0363(7) Uani 1 1 d . . .
H117 H 0.2634 0.4513 0.5735 0.044 Uiso 1 1 calc R . .
C161 C 0.32574(14) 0.47755(12) 0.53276(10) 0.0309(6) Uani 1 1 d . . .
O16 O 0.40275(9) 0.50160(8) 0.48606(6) 0.0258(4) Uani 1 1 d . . .
C162 C 0.30707(14) 0.52845(13) 0.53725(10) 0.0339(7) Uani 1 1 d . . .
H118 H 0.3288 0.5524 0.5217 0.041 Uiso 1 1 calc R . .
O17 O 0.26558(12) 0.54184(10) 0.55960(9) 0.0482(6) Uani 1 1 d . . .
C163 C 0.27790(16) 0.35339(15) 0.57758(12) 0.0432(8) Uani 1 1 d . . .
C164 C 0.2389(3) 0.3757(2) 0.61323(17) 0.0719(14) Uani 1 1 d . . .
H119 H 0.2648 0.3936 0.6335 0.108 Uiso 1 1 calc R . .
H120 H 0.2178 0.3497 0.6286 0.108 Uiso 1 1 calc R . .
H121 H 0.2092 0.3979 0.6003 0.108 Uiso 1 1 calc R . .
C165 C 0.2366(3) 0.3271(2) 0.54804(17) 0.091(2) Uani 1 1 d . . .
H122 H 0.2087 0.3501 0.5344 0.136 Uiso 1 1 calc R . .
H123 H 0.2136 0.3030 0.5643 0.136 Uiso 1 1 calc R . .
H124 H 0.2601 0.3106 0.5258 0.136 Uiso 1 1 calc R . .
C166 C 0.3226(2) 0.3214(2) 0.60055(19) 0.0722(14) Uani 1 1 d . . .
H125 H 0.3481 0.3413 0.6196 0.108 Uiso 1 1 calc R . .
H126 H 0.3478 0.3049 0.5794 0.108 Uiso 1 1 calc R . .
H127 H 0.3009 0.2973 0.6177 0.108 Uiso 1 1 calc R . .
N11 N 0.46932(11) 0.43164(9) 0.44762(8) 0.0254(5) Uani 1 1 d . . .
C167 C 0.43423(14) 0.39942(12) 0.46845(10) 0.0283(6) Uani 1 1 d . . .
C168 C 0.44006(18) 0.34965(13) 0.45909(12) 0.0416(8) Uani 1 1 d . . .
H128 H 0.4154 0.3267 0.4735 0.050 Uiso 1 1 calc R . .
C169 C 0.48082(17) 0.33417(13) 0.42961(13) 0.0442(9) Uani 1 1 d . . .
H129 H 0.4849 0.3005 0.4237 0.053 Uiso 1 1 calc R . .
C170 C 0.51613(16) 0.36731(13) 0.40835(12) 0.0376(7) Uani 1 1 d . . .
H130 H 0.5447 0.3569 0.3877 0.045 Uiso 1 1 calc R . .
C171 C 0.50940(13) 0.41566(11) 0.41755(9) 0.0277(6) Uani 1 1 d . . .
N12 N 0.53710(10) 0.49856(10) 0.41569(7) 0.0238(5) Uani 1 1 d . . .
C172 C 0.54511(14) 0.45391(12) 0.39809(9) 0.0299(6) Uani 1 1 d . . .
C173 C 0.58499(14) 0.44661(13) 0.36452(10) 0.0348(7) Uani 1 1 d . . .
H131 H 0.5900 0.4153 0.3523 0.042 Uiso 1 1 calc R . .
C174 C 0.61718(15) 0.48577(14) 0.34924(10) 0.0371(8) Uani 1 1 d . . .
H132 H 0.6437 0.4820 0.3256 0.045 Uiso 1 1 calc R . .
C175 C 0.61047(14) 0.53032(13) 0.36847(10) 0.0325(7) Uani 1 1 d . . .
H133 H 0.6334 0.5571 0.3586 0.039 Uiso 1 1 calc R . .
C176 C 0.57051(14) 0.53668(12) 0.40227(9) 0.0278(6) Uani 1 1 d . . .
C177 C 0.52251(13) 0.63382(11) 0.48216(9) 0.0269(6) Uani 1 1 d . . .
C178 C 0.51909(13) 0.59279(11) 0.45486(9) 0.0250(6) Uani 1 1 d . . .
C179 C 0.56748(13) 0.58328(11) 0.42538(9) 0.0267(6) Uani 1 1 d . . .
C180 C 0.61274(14) 0.61733(12) 0.42130(10) 0.0312(6) Uani 1 1 d . . .
H134 H 0.6437 0.6117 0.4010 0.037 Uiso 1 1 calc R . .
C181 C 0.61476(14) 0.66003(12) 0.44612(10) 0.0323(7) Uani 1 1 d . . .
C182 C 0.66246(16) 0.69473(13) 0.44186(12) 0.0400(8) Uani 1 1 d . . .
H135 H 0.6929 0.6895 0.4210 0.048 Uiso 1 1 calc R . .
C183 C 0.66503(16) 0.73476(14) 0.46692(13) 0.0441(8) Uani 1 1 d . . .
H136 H 0.6960 0.7581 0.4627 0.053 Uiso 1 1 calc R . .
C184 C 0.62169(17) 0.74203(13) 0.49942(13) 0.0431(8) Uani 1 1 d . . .
H137 H 0.6245 0.7696 0.5177 0.052 Uiso 1 1 calc R . .
C185 C 0.57565(15) 0.70935(11) 0.50468(11) 0.0342(7) Uani 1 1 d . . .
H138 H 0.5471 0.7147 0.5268 0.041 Uiso 1 1 calc R . .
C186 C 0.56944(14) 0.66777(11) 0.47808(10) 0.0304(6) Uani 1 1 d . . .
O18 O 0.47184(9) 0.56468(8) 0.45758(7) 0.0259(4) Uani 1 1 d . . .
O19 O 0.3238(2) 0.18835(17) 0.39340(16) 0.1002(14) Uani 1 1 d . . .
C187 C 0.3298(3) 0.2111(2) 0.4302(2) 0.0854(18) Uani 1 1 d . . .
H139 H 0.3381 0.2449 0.4299 0.102 Uiso 1 1 calc R . .
N13 N 0.3249(3) 0.1896(2) 0.46721(19) 0.0945(17) Uani 1 1 d . . .
C188 C 0.3070(4) 0.1389(2) 0.4723(3) 0.115(3) Uani 1 1 d . . .
H140 H 0.3066 0.1306 0.5030 0.173 Uiso 1 1 calc R . .
H141 H 0.3359 0.1179 0.4575 0.173 Uiso 1 1 calc R . .
H142 H 0.2666 0.1341 0.4599 0.173 Uiso 1 1 calc R . .
C189 C 0.3281(6) 0.2169(4) 0.5057(3) 0.153(4) Uani 1 1 d . . .
H143 H 0.3240 0.1951 0.5304 0.230 Uiso 1 1 calc R . .
H144 H 0.2954 0.2409 0.5059 0.230 Uiso 1 1 calc R . .
H145 H 0.3671 0.2337 0.5074 0.230 Uiso 1 1 calc R . .
O20 O 0.5474(3) 0.1013(2) 0.3781(2) 0.1210(19) Uani 1 1 d . . .
C190 C 0.5153(3) 0.1088(2) 0.3424(3) 0.111(3) Uani 1 1 d . . .
H146 H 0.5346 0.1150 0.3158 0.133 Uiso 1 1 calc R . .
N14 N 0.4561(3) 0.10742(18) 0.3449(2) 0.0894(16) Uani 1 1 d . . .
C191 C 0.4215(4) 0.0962(3) 0.3839(3) 0.123(3) Uani 1 1 d . . .
H147 H 0.3782 0.0978 0.3773 0.185 Uiso 1 1 calc R . .
H148 H 0.4315 0.1198 0.4065 0.185 Uiso 1 1 calc R . .
H149 H 0.4319 0.0635 0.3940 0.185 Uiso 1 1 calc R . .
C192 C 0.4241(6) 0.1221(3) 0.3047(3) 0.148(4) Uani 1 1 d . . .
H150 H 0.3804 0.1204 0.3091 0.223 Uiso 1 1 calc R . .
H151 H 0.4354 0.1001 0.2813 0.223 Uiso 1 1 calc R . .
H152 H 0.4355 0.1554 0.2972 0.223 Uiso 1 1 calc R . .
O21 O 0.1468(2) 0.1493(2) 0.2807(3) 0.171(3) Uani 1 1 d . . .
C193 C 0.1714(3) 0.1107(3) 0.2785(3) 0.101(2) Uani 1 1 d . . .
H153 H 0.1561 0.0884 0.2578 0.121 Uiso 1 1 calc R . .
N15 N 0.2171(2) 0.09653(19) 0.30178(19) 0.0825(14) Uani 1 1 d . . .
C194 C 0.2460(4) 0.1277(4) 0.3351(4) 0.157(4) Uani 1 1 d . . .
H154 H 0.2794 0.1099 0.3488 0.236 Uiso 1 1 calc R . .
H155 H 0.2161 0.1364 0.3569 0.236 Uiso 1 1 calc R . .
H156 H 0.2615 0.1572 0.3216 0.236 Uiso 1 1 calc R . .
C195 C 0.2462(3) 0.0504(3) 0.2977(4) 0.142(4) Uani 1 1 d . . .
H157 H 0.2795 0.0481 0.3186 0.213 Uiso 1 1 calc R . .
H158 H 0.2621 0.0470 0.2685 0.213 Uiso 1 1 calc R . .
H159 H 0.2170 0.0244 0.3031 0.213 Uiso 1 1 calc R . .
O22 O 0.4653(5) 0.2368(4) 0.4771(4) 0.1010(19) Uiso 0.40 1 d PD A -1
C196 C 0.4872(8) 0.1975(5) 0.4686(5) 0.1010(19) Uiso 0.40 1 d PD A -1
H160 H 0.4957 0.1890 0.4397 0.121 Uiso 0.40 1 calc PR A -1
N16 N 0.4992(12) 0.1660(4) 0.5012(6) 0.1010(19) Uiso 0.80 2 d SPD A -1
C197 C 0.4858(9) 0.1792(6) 0.5456(5) 0.1010(19) Uiso 0.40 1 d PD A -1
H161 H 0.4964 0.1522 0.5647 0.151 Uiso 0.40 1 calc PR A -1
H162 H 0.4427 0.1864 0.5481 0.151 Uiso 0.40 1 calc PR A -1
H163 H 0.5094 0.2080 0.5538 0.151 Uiso 0.40 1 calc PR A -1
C198 C 0.5179(8) 0.1161(5) 0.4925(6) 0.1010(19) Uiso 0.40 1 d PD A -1
H164 H 0.5234 0.0986 0.5197 0.151 Uiso 0.40 1 calc PR A -1
H165 H 0.5560 0.1163 0.4768 0.151 Uiso 0.40 1 calc PR A -1
H166 H 0.4867 0.0998 0.4751 0.151 Uiso 0.40 1 calc PR A -1
O23 O 0.5515(7) 0.3041(6) 0.0686(5) 0.102(3) Uiso 0.30 1 d PD B -2
C199 C 0.5332(8) 0.3368(7) 0.0438(5) 0.102(3) Uiso 0.30 1 d PD B -2
H167 H 0.5402 0.3696 0.0519 0.122 Uiso 0.30 1 calc PR B -2
N17 N 0.5037(11) 0.3283(5) 0.0056(6) 0.102(3) Uiso 0.30 1 d PD B -2
C200 C 0.4929(14) 0.2785(5) -0.0087(8) 0.102(3) Uiso 0.30 1 d PD B -2
H168 H 0.4717 0.2790 -0.0365 0.153 Uiso 0.30 1 calc PR B -2
H169 H 0.4682 0.2616 0.0126 0.153 Uiso 0.30 1 calc PR B -2
H170 H 0.5316 0.2617 -0.0117 0.153 Uiso 0.30 1 calc PR B -2
C201 C 0.4775(11) 0.3663(7) -0.0217(6) 0.102(3) Uiso 0.30 1 d PD B -2
H171 H 0.4588 0.3515 -0.0472 0.153 Uiso 0.30 1 calc PR B -2
H172 H 0.5094 0.3887 -0.0306 0.153 Uiso 0.30 1 calc PR B -2
H173 H 0.4469 0.3841 -0.0055 0.153 Uiso 0.30 1 calc PR B -2
O24 O 0.3403(3) 0.1053(3) 0.2202(2) 0.0935(16) Uiso 0.618(8) 1 d PD C 1
C202 C 0.2952(5) 0.1076(4) 0.1988(3) 0.0935(16) Uiso 0.618(8) 1 d PD C 1
H174 H 0.2618 0.0885 0.2075 0.112 Uiso 0.618(8) 1 calc PR C 1
N18 N 0.2876(4) 0.1360(4) 0.1624(3) 0.0935(16) Uiso 0.618(8) 1 d PD C 1
C203 C 0.3344(5) 0.1660(4) 0.1472(4) 0.0935(16) Uiso 0.618(8) 1 d PD C 1
H175 H 0.3205 0.1832 0.1212 0.140 Uiso 0.618(8) 1 calc PR C 1
H176 H 0.3696 0.1461 0.1402 0.140 Uiso 0.618(8) 1 calc PR C 1
H177 H 0.3455 0.1897 0.1694 0.140 Uiso 0.618(8) 1 calc PR C 1
C204 C 0.2309(4) 0.1337(4) 0.1402(3) 0.0935(16) Uiso 0.618(8) 1 d PD C 1
H178 H 0.2316 0.1554 0.1152 0.140 Uiso 0.618(8) 1 calc PR C 1
H179 H 0.1986 0.1437 0.1597 0.140 Uiso 0.618(8) 1 calc PR C 1
H180 H 0.2235 0.1003 0.1305 0.140 Uiso 0.618(8) 1 calc PR C 1
O25 O 0.3632(8) 0.1383(7) 0.2008(6) 0.146(5) Uiso 0.382(8) 1 d PD C 2
C205 C 0.3454(7) 0.1522(8) 0.1678(7) 0.146(5) Uiso 0.382(8) 1 d PD C 2
H181 H 0.3711 0.1694 0.1489 0.175 Uiso 0.382(8) 1 calc PR C 2
N19 N 0.2850(8) 0.1431(8) 0.1566(7) 0.146(5) Uiso 0.382(8) 1 d PD C 2
C206 C 0.2458(10) 0.1153(9) 0.1845(8) 0.146(5) Uiso 0.382(8) 1 d PD C 2
H182 H 0.2057 0.1124 0.1712 0.218 Uiso 0.382(8) 1 calc PR C 2
H183 H 0.2425 0.1318 0.2123 0.218 Uiso 0.382(8) 1 calc PR C 2
H184 H 0.2629 0.0828 0.1890 0.218 Uiso 0.382(8) 1 calc PR C 2
C207 C 0.2592(10) 0.1646(10) 0.1189(7) 0.146(5) Uiso 0.382(8) 1 d PD C 2
H185 H 0.2168 0.1549 0.1161 0.218 Uiso 0.382(8) 1 calc PR C 2
H186 H 0.2813 0.1538 0.0935 0.218 Uiso 0.382(8) 1 calc PR C 2
H187 H 0.2617 0.2001 0.1212 0.218 Uiso 0.382(8) 1 calc PR C 2
O26 O 0.4258(3) 0.2559(2) 0.1723(2) 0.0683(12) Uiso 0.545(6) 1 d PD D 1
C208 C 0.4603(4) 0.2378(3) 0.1978(3) 0.0683(12) Uiso 0.545(6) 1 d PD D 1
H188 H 0.4475 0.2364 0.2269 0.082 Uiso 0.545(6) 1 calc PR D 1
N20 N 0.5129(4) 0.2199(4) 0.1898(3) 0.0683(12) Uiso 0.545(6) 1 d PD D 1
C209 C 0.5399(4) 0.2207(4) 0.1454(3) 0.0683(12) Uiso 0.545(6) 1 d PD D 1
H189 H 0.5800 0.2058 0.1463 0.102 Uiso 0.545(6) 1 calc PR D 1
H190 H 0.5433 0.2544 0.1355 0.102 Uiso 0.545(6) 1 calc PR D 1
H191 H 0.5138 0.2025 0.1254 0.102 Uiso 0.545(6) 1 calc PR D 1
C210 C 0.5571(4) 0.2037(4) 0.2204(3) 0.0683(12) Uiso 0.545(6) 1 d PD D 1
H192 H 0.5929 0.1921 0.2052 0.102 Uiso 0.545(6) 1 calc PR D 1
H193 H 0.5403 0.1772 0.2376 0.102 Uiso 0.545(6) 1 calc PR D 1
H194 H 0.5684 0.2307 0.2394 0.102 Uiso 0.545(6) 1 calc PR D 1
O27 O 0.5211(5) 0.2375(4) 0.1226(3) 0.092(2) Uiso 0.455(6) 1 d PD D 2
C211 C 0.4823(6) 0.2356(5) 0.1545(4) 0.092(2) Uiso 0.455(6) 1 d PD D 2
H195 H 0.4413 0.2454 0.1517 0.110 Uiso 0.455(6) 1 calc PR D 2
N21 N 0.5070(6) 0.2183(7) 0.1917(4) 0.092(2) Uiso 0.455(6) 1 d PD D 2
C212 C 0.5695(5) 0.2049(6) 0.1902(5) 0.092(2) Uiso 0.455(6) 1 d PD D 2
H196 H 0.5827 0.1931 0.2185 0.137 Uiso 0.455(6) 1 calc PR D 2
H197 H 0.5937 0.2332 0.1822 0.137 Uiso 0.455(6) 1 calc PR D 2
H198 H 0.5749 0.1792 0.1688 0.137 Uiso 0.455(6) 1 calc PR D 2
C213 C 0.4742(6) 0.2087(6) 0.2295(4) 0.092(2) Uiso 0.455(6) 1 d PD D 2
H199 H 0.5018 0.1970 0.2521 0.137 Uiso 0.455(6) 1 calc PR D 2
H200 H 0.4435 0.1840 0.2235 0.137 Uiso 0.455(6) 1 calc PR D 2
H201 H 0.4545 0.2386 0.2393 0.137 Uiso 0.455(6) 1 calc PR D 2
O28 O 0.0887(4) 0.0761(3) 0.1900(3) 0.0779(15) Uiso 0.543(8) 1 d PD E 1
C214 C 0.0766(4) 0.1190(4) 0.1775(3) 0.0779(15) Uiso 0.543(8) 1 d PD E 1
H202 H 0.1043 0.1449 0.1817 0.094 Uiso 0.543(8) 1 calc PR E 1
N22 N 0.0211(5) 0.1259(4) 0.1573(4) 0.0779(15) Uiso 0.543(8) 1 d PD E 1
C215 C -0.0207(5) 0.0843(4) 0.1558(4) 0.0779(15) Uiso 0.543(8) 1 d PD E 1
H203 H -0.0578 0.0937 0.1405 0.117 Uiso 0.543(8) 1 calc PR E 1
H204 H -0.0305 0.0744 0.1852 0.117 Uiso 0.543(8) 1 calc PR E 1
H205 H -0.0015 0.0572 0.1407 0.117 Uiso 0.543(8) 1 calc PR E 1
C216 C 0.0003(5) 0.1723(3) 0.1447(4) 0.0779(15) Uiso 0.543(8) 1 d PD E 1
H206 H -0.0394 0.1692 0.1308 0.117 Uiso 0.543(8) 1 calc PR E 1
H207 H 0.0288 0.1867 0.1245 0.117 Uiso 0.543(8) 1 calc PR E 1
H208 H -0.0030 0.1931 0.1702 0.117 Uiso 0.543(8) 1 calc PR E 1
O29 O 0.0857(6) 0.0899(5) 0.2001(4) 0.116(3) Uiso 0.457(8) 1 d PD E 2
C217 C 0.0320(7) 0.0972(5) 0.1831(5) 0.116(3) Uiso 0.457(8) 1 d PD E 2
H209 H -0.0002 0.0764 0.1912 0.139 Uiso 0.457(8) 1 calc PR E 2
N23 N 0.0209(7) 0.1319(6) 0.1553(6) 0.116(3) Uiso 0.457(8) 1 d PD E 2
C218 C 0.0641(7) 0.1686(6) 0.1389(6) 0.116(3) Uiso 0.457(8) 1 d PD E 2
H210 H 0.0433 0.1899 0.1183 0.174 Uiso 0.457(8) 1 calc PR E 2
H211 H 0.0976 0.1521 0.1246 0.174 Uiso 0.457(8) 1 calc PR E 2
H212 H 0.0797 0.1880 0.1630 0.174 Uiso 0.457(8) 1 calc PR E 2
C219 C -0.0414(6) 0.1504(7) 0.1471(6) 0.116(3) Uiso 0.457(8) 1 d PD E 2
H213 H -0.0403 0.1759 0.1252 0.174 Uiso 0.457(8) 1 calc PR E 2
H214 H -0.0578 0.1637 0.1738 0.174 Uiso 0.457(8) 1 calc PR E 2
H215 H -0.0672 0.1237 0.1370 0.174 Uiso 0.457(8) 1 calc PR E 2
O30 O -0.0549(2) 0.33791(18) 0.44420(16) 0.0591(8) Uiso 0.661(5) 1 d PD F 1
C220 C -0.0160(3) 0.3127(3) 0.4324(2) 0.0591(8) Uiso 0.661(5) 1 d PD F 1
H216 H 0.0217 0.3154 0.4472 0.071 Uiso 0.661(5) 1 calc PR F 1
N24 N -0.0188(3) 0.2800(2) 0.4001(2) 0.0591(8) Uiso 0.661(5) 1 d PD F 1
C221 C -0.0752(3) 0.2712(4) 0.3758(3) 0.0591(8) Uiso 0.661(5) 1 d PD F 1
H217 H -0.0682 0.2464 0.3538 0.089 Uiso 0.661(5) 1 calc PR F 1
H218 H -0.0884 0.3014 0.3619 0.089 Uiso 0.661(5) 1 calc PR F 1
H219 H -0.1065 0.2600 0.3955 0.089 Uiso 0.661(5) 1 calc PR F 1
C222 C 0.0296(3) 0.2464(3) 0.3906(2) 0.0591(8) Uiso 0.661(5) 1 d PD F 1
H220 H 0.0179 0.2260 0.3660 0.089 Uiso 0.661(5) 1 calc PR F 1
H221 H 0.0374 0.2258 0.4158 0.089 Uiso 0.661(5) 1 calc PR F 1
H222 H 0.0663 0.2646 0.3837 0.089 Uiso 0.661(5) 1 calc PR F 1
O31 O -0.1235(4) 0.2850(3) 0.3964(3) 0.0591(16) Uiso 0.339(5) 1 d PD F 2
C223 C -0.0834(5) 0.2681(6) 0.3763(5) 0.0591(16) Uiso 0.339(5) 1 d PD F 2
H223 H -0.0955 0.2502 0.3516 0.071 Uiso 0.339(5) 1 calc PR F 2
N25 N -0.0226(4) 0.2705(4) 0.3832(4) 0.0591(16) Uiso 0.339(5) 1 d PD F 2
C224 C 0.0015(6) 0.2982(5) 0.4187(4) 0.0591(16) Uiso 0.339(5) 1 d PD F 2
H224 H 0.0456 0.2961 0.4188 0.089 Uiso 0.339(5) 1 calc PR F 2
H225 H -0.0140 0.2851 0.4458 0.089 Uiso 0.339(5) 1 calc PR F 2
H226 H -0.0109 0.3322 0.4157 0.089 Uiso 0.339(5) 1 calc PR F 2
C225 C 0.0167(5) 0.2486(5) 0.3506(4) 0.0591(16) Uiso 0.339(5) 1 d PD F 2
H227 H 0.0591 0.2530 0.3591 0.089 Uiso 0.339(5) 1 calc PR F 2
H228 H 0.0094 0.2643 0.3227 0.089 Uiso 0.339(5) 1 calc PR F 2
H229 H 0.0078 0.2138 0.3482 0.089 Uiso 0.339(5) 1 calc PR F 2
O32 O 0.2028(3) 0.0709(3) 0.0300(3) 0.1063(19) Uiso 0.45 1 d PD G 1
C226 C 0.2096(4) 0.0341(4) 0.0450(3) 0.1063(19) Uiso 0.45 1 d PD G 1
H230 H 0.2441 0.0163 0.0364 0.128 Uiso 0.45 1 calc PR G 1
N26 N 0.1713(4) 0.0117(3) 0.0758(3) 0.1063(19) Uiso 0.45 1 d PD G 1
C227 C 0.1179(5) 0.0396(5) 0.0889(5) 0.1063(19) Uiso 0.45 1 d PD G 1
H231 H 0.0938 0.0202 0.1088 0.159 Uiso 0.45 1 calc PR G 1
H232 H 0.0935 0.0477 0.0634 0.159 Uiso 0.45 1 calc PR G 1
H233 H 0.1309 0.0696 0.1033 0.159 Uiso 0.45 1 calc PR G 1
C228 C 0.1832(6) -0.0339(4) 0.0926(4) 0.1063(19) Uiso 0.45 1 d PD G 1
H234 H 0.1513 -0.0428 0.1128 0.159 Uiso 0.45 1 calc PR G 1
H235 H 0.2222 -0.0334 0.1078 0.159 Uiso 0.45 1 calc PR G 1
H236 H 0.1844 -0.0577 0.0692 0.159 Uiso 0.45 1 calc PR G 1
O33 O 0.2184(14) 0.0023(13) 0.0542(6) 0.120(7) Uiso 0.15 1 d PD H -3
C229 C 0.1990(15) 0.0193(8) 0.0870(6) 0.120(7) Uiso 0.15 1 d PD H -3
H237 H 0.1897 0.0530 0.0872 0.145 Uiso 0.15 1 calc PR H -3
N27 N 0.1897(14) -0.0064(8) 0.1241(6) 0.120(7) Uiso 0.15 1 d PD H -3
C230 C 0.178(2) 0.0180(12) 0.1650(7) 0.120(7) Uiso 0.15 1 d PD H -3
H238 H 0.1687 -0.0063 0.1871 0.181 Uiso 0.15 1 calc PR H -3
H239 H 0.1440 0.0403 0.1616 0.181 Uiso 0.15 1 calc PR H -3
H240 H 0.2142 0.0363 0.1739 0.181 Uiso 0.15 1 calc PR H -3
C231 C 0.204(2) -0.0582(8) 0.1264(11) 0.120(7) Uiso 0.15 1 d PD H -3
H241 H 0.1957 -0.0703 0.1554 0.181 Uiso 0.15 1 calc PR H -3
H242 H 0.2465 -0.0632 0.1198 0.181 Uiso 0.15 1 calc PR H -3
H243 H 0.1787 -0.0759 0.1055 0.181 Uiso 0.15 1 calc PR H -3
O34 O 0.1903(6) -0.0452(4) 0.2457(2) 0.097(2) Uiso 0.35 1 d PD I 1
C232 C 0.1738(7) -0.0896(5) 0.2535(2) 0.097(2) Uiso 0.35 1 d PD I 1
H244 H 0.1328 -0.0996 0.2516 0.116 Uiso 0.35 1 calc PR I 1
N28 N 0.2189(6) -0.1206(4) 0.2644(2) 0.097(2) Uiso 0.35 1 d PD I 1
C233 C 0.2824(6) -0.1088(7) 0.2682(6) 0.097(2) Uiso 0.35 1 d PD I 1
H245 H 0.3050 -0.1378 0.2770 0.146 Uiso 0.35 1 calc PR I 1
H246 H 0.2880 -0.0832 0.2897 0.146 Uiso 0.35 1 calc PR I 1
H247 H 0.2971 -0.0974 0.2403 0.146 Uiso 0.35 1 calc PR I 1
C234 C 0.2038(8) -0.1710(5) 0.2736(4) 0.097(2) Uiso 0.35 1 d PD I 1
H248 H 0.2406 -0.1888 0.2813 0.146 Uiso 0.35 1 calc PR I 1
H249 H 0.1852 -0.1857 0.2480 0.146 Uiso 0.35 1 calc PR I 1
H250 H 0.1754 -0.1723 0.2975 0.146 Uiso 0.35 1 calc PR I 1
O35 O 0.1823(5) -0.1460(5) 0.2765(4) 0.123(4) Uiso 0.30 1 d PD J 2
C235 C 0.1770(7) -0.1126(5) 0.2570(5) 0.123(4) Uiso 0.30 1 d PD J 2
H251 H 0.1392 -0.1069 0.2431 0.148 Uiso 0.30 1 calc PR J 2
N29 N 0.2219(7) -0.0790(5) 0.2517(4) 0.123(4) Uiso 0.30 1 d PD J 2
C236 C 0.2810(9) -0.0798(12) 0.2691(11) 0.123(4) Uiso 0.30 1 d PD J 2
H252 H 0.3023 -0.0501 0.2608 0.185 Uiso 0.30 1 calc PR J 2
H253 H 0.3026 -0.1081 0.2579 0.185 Uiso 0.30 1 calc PR J 2
H254 H 0.2791 -0.0819 0.3005 0.185 Uiso 0.30 1 calc PR J 2
C237 C 0.2062(12) -0.0355(7) 0.2237(7) 0.123(4) Uiso 0.30 1 d PD J 2
H255 H 0.2410 -0.0136 0.2225 0.185 Uiso 0.30 1 calc PR J 2
H256 H 0.1718 -0.0183 0.2361 0.185 Uiso 0.30 1 calc PR J 2
H257 H 0.1958 -0.0466 0.1946 0.185 Uiso 0.30 1 calc PR J 2
O36 O 0.2777(4) -0.1751(3) 0.1831(3) 0.0791(17) Uiso 0.35 1 d PD K 1
C238 C 0.2629(5) -0.1666(3) 0.1451(4) 0.0791(17) Uiso 0.35 1 d PD K 1
H258 H 0.2908 -0.1510 0.1265 0.095 Uiso 0.35 1 calc PR K 1
N30 N 0.2090(4) -0.1789(3) 0.1301(4) 0.0791(17) Uiso 0.35 1 d PD K 1
C239 C 0.1649(6) -0.2031(6) 0.1582(5) 0.0791(17) Uiso 0.35 1 d PD K 1
H259 H 0.1278 -0.2097 0.1418 0.119 Uiso 0.35 1 calc PR K 1
H260 H 0.1557 -0.1819 0.1826 0.119 Uiso 0.35 1 calc PR K 1
H261 H 0.1819 -0.2337 0.1688 0.119 Uiso 0.35 1 calc PR K 1
C240 C 0.1868(7) -0.1709(5) 0.0866(4) 0.0791(17) Uiso 0.35 1 d PD K 1
H262 H 0.1455 -0.1833 0.0839 0.119 Uiso 0.35 1 calc PR K 1
H263 H 0.2129 -0.1879 0.0662 0.119 Uiso 0.35 1 calc PR K 1
H264 H 0.1872 -0.1360 0.0803 0.119 Uiso 0.35 1 calc PR K 1
O37 O 0.1619(3) -0.1994(4) 0.1087(5) 0.112(3) Uiso 0.30 1 d PD L 2
C241 C 0.2099(5) -0.1805(4) 0.1237(5) 0.112(3) Uiso 0.30 1 d PD L 2
H265 H 0.2367 -0.1655 0.1040 0.135 Uiso 0.30 1 calc PR L 2
N31 N 0.2251(5) -0.1802(4) 0.1652(5) 0.112(3) Uiso 0.30 1 d PD L 2
C242 C 0.1850(9) -0.2031(9) 0.1978(6) 0.112(3) Uiso 0.30 1 d PD L 2
H266 H 0.2038 -0.2004 0.2264 0.168 Uiso 0.30 1 calc PR L 2
H267 H 0.1790 -0.2374 0.1906 0.168 Uiso 0.30 1 calc PR L 2
H268 H 0.1459 -0.1864 0.1978 0.168 Uiso 0.30 1 calc PR L 2
C243 C 0.2779(8) -0.1600(6) 0.1851(8) 0.112(3) Uiso 0.30 1 d PD L 2
H269 H 0.2777 -0.1671 0.2160 0.168 Uiso 0.30 1 calc PR L 2
H270 H 0.2782 -0.1247 0.1808 0.168 Uiso 0.30 1 calc PR L 2
H271 H 0.3140 -0.1742 0.1722 0.168 Uiso 0.30 1 calc PR L 2
C244 C 0.2816(9) -0.0862(8) 0.2667(8) 0.0739(14) Uiso 0.35 1 d P M 3
H272 H 0.3139 -0.1073 0.2777 0.111 Uiso 0.35 1 calc PR M 3
H273 H 0.2688 -0.0641 0.2896 0.111 Uiso 0.35 1 calc PR M 3
H274 H 0.2966 -0.0672 0.2423 0.111 Uiso 0.35 1 calc PR M 3
C245 C 0.1841(8) -0.0806(6) 0.2352(6) 0.0739(14) Uiso 0.35 1 d P M 3
H275 H 0.1479 -0.0976 0.2249 0.111 Uiso 0.35 1 calc PR M 3
H276 H 0.2020 -0.0625 0.2113 0.111 Uiso 0.35 1 calc PR M 3
H277 H 0.1731 -0.0579 0.2581 0.111 Uiso 0.35 1 calc PR M 3
C246 C 0.2288(8) -0.1166(7) 0.2522(6) 0.0739(14) Uiso 0.35 1 d P M 3
H278 H 0.2143 -0.1432 0.2715 0.089 Uiso 0.35 1 calc PR M 3
O38 O 0.2517(5) -0.1302(4) 0.2053(3) 0.0739(14) Uiso 0.35 1 d P M 3
C247 C 0.2123(8) -0.1594(6) 0.1782(5) 0.0739(14) Uiso 0.35 1 d P M 3
H279 H 0.1692 -0.1572 0.1873 0.089 Uiso 0.35 1 calc PR M 3
C248 C 0.2218(8) -0.1395(6) 0.1278(5) 0.0739(14) Uiso 0.35 1 d P M 3
H280 H 0.2069 -0.1061 0.1254 0.111 Uiso 0.35 1 calc PR M 3
H281 H 0.1991 -0.1604 0.1078 0.111 Uiso 0.35 1 calc PR M 3
H282 H 0.2648 -0.1405 0.1207 0.111 Uiso 0.35 1 calc PR M 3
C249 C 0.2368(8) -0.2122(6) 0.1810(5) 0.0739(14) Uiso 0.35 1 d P M 3
H283 H 0.2317 -0.2246 0.2103 0.111 Uiso 0.35 1 calc PR M 3
H284 H 0.2798 -0.2125 0.1737 0.111 Uiso 0.35 1 calc PR M 3
H285 H 0.2145 -0.2329 0.1606 0.111 Uiso 0.35 1 calc PR M 3
C250 C -0.0202(8) 0.0289(7) 0.0302(7) 0.094(6) Uiso 0.10 1 d PD N -1
H286 H 0.0127 0.0418 0.0494 0.113 Uiso 0.10 1 calc PR N -1
C251 C -0.0688(12) 0.0664(9) 0.0253(13) 0.094(6) Uiso 0.10 1 d PD N -1
H287 H -0.0537 0.0936 0.0081 0.142 Uiso 0.10 1 calc PR N -1
H288 H -0.0805 0.0781 0.0538 0.142 Uiso 0.10 1 calc PR N -1
H289 H -0.1039 0.0519 0.0108 0.142 Uiso 0.10 1 calc PR N -1
C252 C -0.0460(16) -0.0161(10) 0.0494(12) 0.094(6) Uiso 0.10 1 d PD N -1
H290 H -0.0132 -0.0387 0.0566 0.142 Uiso 0.10 1 calc PR N -1
H291 H -0.0737 -0.0314 0.0287 0.142 Uiso 0.10 1 calc PR N -1
H292 H -0.0680 -0.0078 0.0756 0.142 Uiso 0.10 1 calc PR N -1
O39 O 0.0024(7) 0.0185(8) -0.0084(7) 0.094(6) Uiso 0.10 1 d PD N -1
C253 C 0.0612(8) 0.0273(7) -0.0157(8) 0.094(6) Uiso 0.10 1 d PD N -1
H293 H 0.0870 0.0123 0.0073 0.113 Uiso 0.10 1 calc PR N -1
C254 C 0.0701(17) 0.0813(8) -0.0169(16) 0.094(6) Uiso 0.10 1 d PD N -1
H294 H 0.0543 0.0957 0.0096 0.142 Uiso 0.10 1 calc PR N -1
H295 H 0.0486 0.0948 -0.0418 0.142 Uiso 0.10 1 calc PR N -1
H296 H 0.1133 0.0885 -0.0191 0.142 Uiso 0.10 1 calc PR N -1
C255 C 0.0766(15) 0.0068(16) -0.0590(11) 0.094(6) Uiso 0.10 1 d PD N -1
H297 H 0.0769 -0.0288 -0.0575 0.142 Uiso 0.10 1 calc PR N -1
H298 H 0.1166 0.0184 -0.0675 0.142 Uiso 0.10 1 calc PR N -1
H299 H 0.0465 0.0174 -0.0803 0.142 Uiso 0.10 1 calc PR N -1
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_3
O1 Ni1 O3 85.87(11) .
O1 Ni1 N1 94.11(13) .
O3 Ni1 N1 175.41(11) .
O1 Ni1 N2 176.34(11) .
O3 Ni1 N2 93.39(11) .
N1 Ni1 N2 86.34(13) .
O1 C1 C2 125.4(4) .
O1 C1 C6 116.9(4) .
C2 C1 C6 117.7(4) .
C3 C2 C1 118.1(4) .
C3 C2 C12 120.4(4) .
C1 C2 C12 121.5(3) .
C4 C3 C2 123.3(5) .
C4 C3 H1 118.4 .
C2 C3 H1 118.4 .
C5 C4 C3 118.4(4) .
C5 C4 C8 123.2(5) .
C3 C4 C8 118.3(6) .
C4 C5 C6 121.4(5) .
C4 C5 H2 119.3 .
C6 C5 H2 119.3 .
C5 C6 C7 119.8(4) .
C5 C6 C1 120.8(5) .
C7 C6 C1 119.5(4) .
C1 O1 Ni1 126.6(3) .
O2 C7 C6 123.9(5) .
O2 C7 H3 118.0 .
C6 C7 H3 118.0 .
C10 C8 C11 113.8(6) .
C10 C8 C4 110.3(4) .
C11 C8 C4 111.4(4) .
C10 C8 C9 108.4(5) .
C11 C8 C9 104.2(5) .
C4 C8 C9 108.5(6) .
C8 C9 H4 109.5 .
C8 C9 H5 109.5 .
H4 C9 H5 109.5 .
C8 C9 H6 109.5 .
H4 C9 H6 109.5 .
H5 C9 H6 109.5 .
C8 C10 H7 109.5 .
C8 C10 H8 109.5 .
H7 C10 H8 109.5 .
C8 C10 H9 109.5 .
H7 C10 H9 109.5 .
H8 C10 H9 109.5 .
C8 C11 H10 109.5 .
C8 C11 H11 109.5 .
H10 C11 H11 109.5 .
C8 C11 H12 109.5 .
H10 C11 H12 109.5 .
H11 C11 H12 109.5 .
C12 N1 C16 118.9(3) .
C12 N1 Ni1 128.3(3) .
C16 N1 Ni1 112.5(3) .
N1 C12 C13 120.1(4) .
N1 C12 C2 119.6(4) .
C13 C12 C2 120.2(4) .
C14 C13 C12 120.1(4) .
C14 C13 H13 120.0 .
C12 C13 H13 120.0 .
C13 C14 C15 120.7(4) .
C13 C14 H14 119.7 .
C15 C14 H14 119.7 .
C16 C15 C14 117.0(4) .
C16 C15 H15 121.5 .
C14 C15 H15 121.5 .
N1 C16 C15 123.1(4) .
N1 C16 C17 113.5(3) .
C15 C16 C17 123.3(4) .
C21 N2 C17 120.4(3) .
C21 N2 Ni1 127.2(2) .
C17 N2 Ni1 112.1(2) .
N2 C17 C18 121.2(4) .
N2 C17 C16 113.7(3) .
C18 C17 C16 125.1(4) .
C19 C18 C17 118.8(4) .
C19 C18 H16 120.6 .
C17 C18 H16 120.6 .
C20 C19 C18 119.3(4) .
C20 C19 H17 120.3 .
C18 C19 H17 120.3 .
C19 C20 C21 121.1(4) .
C19 C20 H18 119.5 .
C21 C20 H18 119.5 .
N2 C21 C20 118.9(3) .
N2 C21 C24 120.2(3) .
C20 C21 C24 120.9(4) .
C31 C22 C23 120.5(3) .
C31 C22 C22 120.6(3) 2
C23 C22 C22 118.9(2) 2
O3 C23 C24 123.7(3) .
O3 C23 C22 117.6(3) .
C24 C23 C22 118.7(3) .
C25 C24 C23 120.0(3) .
C25 C24 C21 119.0(3) .
C23 C24 C21 121.0(3) .
C24 C25 C26 122.2(3) .
C24 C25 H19 118.9 .
C26 C25 H19 118.9 .
C25 C26 C31 118.7(3) .
C25 C26 C27 121.5(4) .
C31 C26 C27 119.8(4) .
C28 C27 C26 120.4(4) .
C28 C27 H20 119.8 .
C26 C27 H20 119.8 .
C27 C28 C29 120.4(4) .
C27 C28 H21 119.8 .
C29 C28 H21 119.8 .
C30 C29 C28 120.6(4) .
C30 C29 H22 119.7 .
C28 C29 H22 119.7 .
C29 C30 C31 121.7(4) .
C29 C30 H23 119.2 .
C31 C30 H23 119.2 .
C22 C31 C30 123.3(4) .
C22 C31 C26 119.7(3) .
C30 C31 C26 117.1(3) .
C23 O3 Ni1 125.2(2) .
O6 Ni2 O4 84.76(14) .
O6 Ni2 N4 93.41(12) .
O4 Ni2 N4 175.45(13) .
O6 Ni2 N3 177.55(12) .
O4 Ni2 N3 94.67(16) .
N4 Ni2 N3 86.98(15) .
O7 Ni3 O8 85.46(11) .
O7 Ni3 N6 177.80(11) .
O8 Ni3 N6 94.30(12) .
O7 Ni3 N5 93.64(13) .
O8 Ni3 N5 176.12(11) .
N6 Ni3 N5 86.45(14) .
O4 C32 C33 126.0(5) .
O4 C32 C37 115.8(5) .
C33 C32 C37 118.3(5) .
C34 C33 C32 116.1(6) .
C34 C33 C43 122.5(6) .
C32 C33 C43 121.3(4) .
C33 C34 C35 125.6(7) .
C33 C34 H24 117.2 .
C35 C34 H24 117.2 .
C36 C35 C34 117.2(6) .
C36 C35 C39 124.3(7) .
C34 C35 C39 117.8(8) .
C35 C36 C37 122.7(7) .
C35 C36 H25 118.7 .
C37 C36 H25 118.7 .
C36 C37 C38 120.3(6) .
C36 C37 C32 119.9(7) .
C38 C37 C32 119.8(5) .
C32 O4 Ni2 127.1(3) .
O5 C38 C37 125.1(7) .
O5 C38 H26 117.4 .
C37 C38 H26 117.4 .
C41 C39 C40 108.1(6) .
C41 C39 C42 111.8(9) .
C40 C39 C42 106.5(7) .
C41 C39 C35 109.5(5) .
C40 C39 C35 110.6(9) .
C42 C39 C35 110.4(5) .
C39 C40 H27 109.5 .
C39 C40 H28 109.5 .
H27 C40 H28 109.5 .
C39 C40 H29 109.5 .
H27 C40 H29 109.5 .
H28 C40 H29 109.5 .
C39 C41 H30 109.5 .
C39 C41 H31 109.5 .
H30 C41 H31 109.5 .
C39 C41 H32 109.5 .
H30 C41 H32 109.5 .
H31 C41 H32 109.5 .
C39 C42 H33 109.5 .
C39 C42 H34 109.5 .
H33 C42 H34 109.5 .
C39 C42 H35 109.5 .
H33 C42 H35 109.5 .
H34 C42 H35 109.5 .
C43 N3 C47 118.9(4) .
C43 N3 Ni2 129.0(3) .
C47 N3 Ni2 112.0(3) .
N3 C43 C44 119.0(5) .
N3 C43 C33 120.4(4) .
C44 C43 C33 120.5(4) .
C45 C44 C43 121.5(5) .
C45 C44 H36 119.2 .
C43 C44 H36 119.2 .
C44 C45 C46 119.5(5) .
C44 C45 H37 120.2 .
C46 C45 H37 120.2 .
C47 C46 C45 118.1(5) .
C47 C46 H38 120.9 .
C45 C46 H38 120.9 .
C46 C47 N3 122.9(4) .
C46 C47 C48 123.1(4) .
N3 C47 C48 114.0(3) .
C52 N4 C48 119.4(3) .
C52 N4 Ni2 128.1(3) .
C48 N4 Ni2 112.0(2) .
N4 C48 C49 121.2(3) .
N4 C48 C47 114.0(3) .
C49 C48 C47 124.8(4) .
C50 C49 C48 119.3(3) .
C50 C49 H39 120.3 .
C48 C49 H39 120.3 .
C51 C50 C49 119.7(4) .
C51 C50 H40 120.1 .
C49 C50 H40 120.1 .
C50 C51 C52 119.7(4) .
C50 C51 H41 120.2 .
C52 C51 H41 120.2 .
N4 C52 C51 120.5(3) .
N4 C52 C55 119.3(3) .
C51 C52 C55 120.1(3) .
C54 C53 C62 120.8(3) .
C54 C53 C63 117.0(3) .
C62 C53 C63 122.1(3) .
O6 C54 C53 118.8(3) .
O6 C54 C55 121.9(3) .
C53 C54 C55 119.3(3) .
C56 C55 C54 119.2(3) .
C56 C55 C52 120.2(3) .
C54 C55 C52 120.6(3) .
C55 C56 C57 122.7(4) .
C55 C56 H42 118.7 .
C57 C56 H42 118.7 .
C56 C57 C58 121.7(4) .
C56 C57 C62 118.7(3) .
C58 C57 C62 119.6(3) .
C59 C58 C57 121.0(4) .
C59 C58 H43 119.5 .
C57 C58 H43 119.5 .
C58 C59 C60 119.9(4) .
C58 C59 H44 120.0 .
C60 C59 H44 120.0 .
C61 C60 C59 120.7(4) .
C61 C60 H45 119.7 .
C59 C60 H45 119.7 .
C60 C61 C62 121.9(4) .
C60 C61 H46 119.1 .
C62 C61 H46 119.1 .
C53 C62 C61 124.0(4) .
C53 C62 C57 119.1(3) .
C61 C62 C57 116.9(3) .
C54 O6 Ni2 124.9(2) .
C64 C63 C72 121.2(3) .
C64 C63 C53 116.8(3) .
C72 C63 C53 121.9(3) .
O7 C64 C63 118.3(3) .
O7 C64 C65 122.9(3) .
C63 C64 C65 118.8(3) .
C66 C65 C64 119.3(4) .
C66 C65 C73 119.6(4) .
C64 C65 C73 121.1(3) .
C65 C66 C67 122.4(4) .
C65 C66 H47 118.8 .
C67 C66 H47 118.8 .
C66 C67 C68 122.3(4) .
C66 C67 C72 119.4(4) .
C68 C67 C72 118.3(4) .
C69 C68 C67 122.2(5) .
C69 C68 H48 118.9 .
C67 C68 H48 118.9 .
C68 C69 C70 119.4(4) .
C68 C69 H49 120.3 .
C70 C69 H49 120.3 .
C71 C70 C69 121.3(4) .
C71 C70 H50 119.3 .
C69 C70 H50 119.3 .
C70 C71 C72 121.0(4) .
C70 C71 H51 119.5 .
C72 C71 H51 119.5 .
C63 C72 C67 118.8(4) .
C63 C72 C71 123.5(4) .
C67 C72 C71 117.7(3) .
C64 O7 Ni3 126.4(2) .
C73 N5 C77 119.7(3) .
C73 N5 Ni3 127.4(3) .
C77 N5 Ni3 112.6(3) .
N5 C73 C74 118.9(4) .
N5 C73 C65 120.5(3) .
C74 C73 C65 120.5(4) .
C75 C74 C73 121.3(4) .
C75 C74 H52 119.3 .
C73 C74 H52 119.3 .
C74 C75 C76 118.9(4) .
C74 C75 H53 120.6 .
C76 C75 H53 120.6 .
C77 C76 C75 118.8(4) .
C77 C76 H54 120.6 .
C75 C76 H54 120.6 .
N5 C77 C76 122.3(4) .
N5 C77 C78 113.3(3) .
C76 C77 C78 124.4(4) .
C82 N6 C78 120.0(3) .
C82 N6 Ni3 127.7(3) .
C78 N6 Ni3 112.1(3) .
N6 C78 C79 122.6(4) .
N6 C78 C77 114.7(3) .
C79 C78 C77 122.6(4) .
C78 C79 C80 118.6(4) .
C78 C79 H55 120.7 .
C80 C79 H55 120.7 .
C81 C80 C79 118.8(4) .
C81 C80 H56 120.6 .
C79 C80 H56 120.6 .
C80 C81 C82 121.5(4) .
C80 C81 H57 119.2 .
C82 C81 H57 119.2 .
N6 C82 C81 118.3(4) .
N6 C82 C84 120.6(3) .
C81 C82 C84 121.1(4) .
O8 C83 C84 124.9(3) .
O8 C83 C88 117.9(3) .
C84 C83 C88 117.2(3) .
C83 C84 C82 122.6(3) .
C83 C84 C85 117.8(4) .
C82 C84 C85 119.6(3) .
C86 C85 C84 123.9(4) .
C86 C85 H58 118.0 .
C84 C85 H58 118.0 .
C85 C86 C87 118.0(4) .
C85 C86 C90 121.7(4) .
C87 C86 C90 120.1(4) .
C86 C87 C88 121.6(4) .
C86 C87 H59 119.2 .
C88 C87 H59 119.2 .
C87 C88 C83 121.2(3) .
C87 C88 C89 119.5(4) .
C83 C88 C89 119.3(3) .
C83 O8 Ni3 128.4(2) .
O9 C89 C88 124.4(4) .
O9 C89 H60 117.8 .
C88 C89 H60 117.8 .
C92 C90 C91 113.7(5) .
C92 C90 C86 110.3(4) .
C91 C90 C86 110.8(4) .
C92 C90 C93 106.1(6) .
C91 C90 C93 106.1(5) .
C86 C90 C93 109.6(5) .
C90 C91 H61 109.5 .
C90 C91 H62 109.5 .
H61 C91 H62 109.5 .
C90 C91 H63 109.5 .
H61 C91 H63 109.5 .
H62 C91 H63 109.5 .
C90 C92 H64 109.5 .
C90 C92 H65 109.5 .
H64 C92 H65 109.5 .
C90 C92 H66 109.5 .
H64 C92 H66 109.5 .
H65 C92 H66 109.5 .
C90 C93 H67 109.5 .
C90 C93 H68 109.5 .
H67 C93 H68 109.5 .
C90 C93 H69 109.5 .
H67 C93 H69 109.5 .
H68 C93 H69 109.5 .
O12 Ni4 O10 85.16(10) .
O12 Ni4 N8 93.87(11) .
O10 Ni4 N8 175.99(10) .
O12 Ni4 N7 176.02(10) .
O10 Ni4 N7 94.52(11) .
N8 Ni4 N7 86.17(12) .
O13 Ni5 O14 85.57(10) .
O13 Ni5 N10 175.98(10) .
O14 Ni5 N10 94.46(10) .
O13 Ni5 N9 93.24(10) .
O14 Ni5 N9 175.55(10) .
N10 Ni5 N9 86.43(11) .
O10 C94 C95 125.3(3) .
O10 C94 C99 117.2(3) .
C95 C94 C99 117.5(3) .
C96 C95 C94 119.2(3) .
C96 C95 C105 119.1(3) .
C94 C95 C105 121.6(3) .
C95 C96 C97 123.3(3) .
C95 C96 H70 118.3 .
C97 C96 H70 118.3 .
C98 C97 C96 116.4(3) .
C98 C97 C101 122.5(3) .
C96 C97 C101 120.7(3) .
C97 C98 C99 123.3(3) .
C97 C98 H71 118.4 .
C99 C98 H71 118.4 .
C98 C99 C94 119.9(3) .
C98 C99 C100 120.5(3) .
C94 C99 C100 119.5(3) .
C94 O10 Ni4 126.28(19) .
O11 C100 C99 124.3(3) .
O11 C100 H72 117.9 .
C99 C100 H72 117.9 .
C104 C101 C102 107.6(4) .
C104 C101 C103 108.9(4) .
C102 C101 C103 110.9(4) .
C104 C101 C97 111.9(3) .
C102 C101 C97 111.0(3) .
C103 C101 C97 106.5(3) .
C101 C102 H73 109.5 .
C101 C102 H74 109.5 .
H73 C102 H74 109.5 .
C101 C102 H75 109.5 .
H73 C102 H75 109.5 .
H74 C102 H75 109.5 .
C101 C103 H76 109.5 .
C101 C103 H77 109.5 .
H76 C103 H77 109.5 .
C101 C103 H78 109.5 .
H76 C103 H78 109.5 .
H77 C103 H78 109.5 .
C101 C104 H79 109.5 .
C101 C104 H80 109.5 .
H79 C104 H80 109.5 .
C101 C104 H81 109.5 .
H79 C104 H81 109.5 .
H80 C104 H81 109.5 .
C105 N7 C109 119.8(3) .
C105 N7 Ni4 127.8(2) .
C109 N7 Ni4 111.9(2) .
N7 C105 C106 118.7(3) .
N7 C105 C95 119.8(3) .
C106 C105 C95 121.5(3) .
C107 C106 C105 121.8(3) .
C107 C106 H82 119.1 .
C105 C106 H82 119.1 .
C106 C107 C108 118.9(3) .
C106 C107 H83 120.5 .
C108 C107 H83 120.5 .
C107 C108 C109 118.7(3) .
C107 C108 H84 120.6 .
C109 C108 H84 120.6 .
N7 C109 C108 121.9(3) .
N7 C109 C110 114.3(3) .
C108 C109 C110 123.7(3) .
C114 N8 C110 120.0(3) .
C114 N8 Ni4 127.2(2) .
C110 N8 Ni4 112.6(2) .
N8 C110 C111 122.0(3) .
N8 C110 C109 113.2(3) .
C111 C110 C109 124.7(3) .
C110 C111 C112 118.6(3) .
C110 C111 H85 120.7 .
C112 C111 H85 120.7 .
C113 C112 C111 120.0(3) .
C113 C112 H86 120.0 .
C111 C112 H86 120.0 .
C112 C113 C114 120.2(3) .
C112 C113 H87 119.9 .
C114 C113 H87 119.9 .
N8 C114 C113 119.1(3) .
N8 C114 C117 120.0(3) .
C113 C114 C117 120.9(3) .
C116 C115 C124 119.9(3) .
C116 C115 C125 117.6(3) .
C124 C115 C125 122.4(3) .
O12 C116 C115 117.9(3) .
O12 C116 C117 122.6(3) .
C115 C116 C117 119.5(3) .
C118 C117 C116 119.2(3) .
C118 C117 C114 119.5(3) .
C116 C117 C114 121.4(3) .
C117 C118 C119 122.2(3) .
C117 C118 H88 118.9 .
C119 C118 H88 118.9 .
C124 C119 C118 119.2(3) .
C124 C119 C120 120.2(3) .
C118 C119 C120 120.5(3) .
C121 C120 C119 120.0(4) .
C121 C120 H89 120.0 .
C119 C120 H89 120.0 .
C120 C121 C122 119.8(4) .
C120 C121 H90 120.1 .
C122 C121 H90 120.1 .
C123 C122 C121 121.0(4) .
C123 C122 H91 119.5 .
C121 C122 H91 119.5 .
C122 C123 C124 121.2(4) .
C122 C123 H92 119.4 .
C124 C123 H92 119.4 .
C119 C124 C115 120.1(3) .
C119 C124 C123 117.7(3) .
C115 C124 C123 122.1(3) .
C116 O12 Ni4 124.74(19) .
C126 C125 C134 120.5(3) .
C126 C125 C115 117.7(3) .
C134 C125 C115 121.8(3) .
O13 C126 C125 118.6(3) .
O13 C126 C127 122.4(3) .
C125 C126 C127 119.0(3) .
C128 C127 C126 119.9(3) .
C128 C127 C135 118.6(3) .
C126 C127 C135 121.5(2) .
C127 C128 C129 121.8(3) .
C127 C128 H93 119.1 .
C129 C128 H93 119.1 .
C128 C129 C130 121.5(3) .
C128 C129 C134 118.8(3) .
C130 C129 C134 119.7(3) .
C131 C130 C129 121.3(4) .
C131 C130 H94 119.3 .
C129 C130 H94 119.3 .
C130 C131 C132 119.8(3) .
C130 C131 H95 120.1 .
C132 C131 H95 120.1 .
C133 C132 C131 120.6(4) .
C133 C132 H96 119.7 .
C131 C132 H96 119.7 .
C132 C133 C134 121.3(4) .
C132 C133 H97 119.4 .
C134 C133 H97 119.4 .
C125 C134 C129 120.0(3) .
C125 C134 C133 122.6(3) .
C129 C134 C133 117.3(3) .
C126 O13 Ni5 125.7(2) .
C135 N9 C139 119.6(3) .
C135 N9 Ni5 127.9(2) .
C139 N9 Ni5 112.2(2) .
N9 C135 C136 119.3(3) .
N9 C135 C127 119.7(3) .
C136 C135 C127 120.9(3) .
C137 C136 C135 121.1(3) .
C137 C136 H98 119.4 .
C135 C136 H98 119.4 .
C136 C137 C138 118.7(3) .
C136 C137 H99 120.7 .
C138 C137 H99 120.7 .
C139 C138 C137 118.7(3) .
C139 C138 H100 120.6 .
C137 C138 H100 120.6 .
N9 C139 C138 122.4(3) .
N9 C139 C140 113.7(3) .
C138 C139 C140 123.9(3) .
C144 N10 C140 119.4(3) .
C144 N10 Ni5 128.0(2) .
C140 N10 Ni5 112.0(2) .
N10 C140 C141 122.3(3) .
N10 C140 C139 113.8(3) .
C141 C140 C139 123.9(3) .
C140 C141 C142 118.7(3) .
C140 C141 H101 120.6 .
C142 C141 H101 120.6 .
C143 C142 C141 118.8(3) .
C143 C142 H102 120.6 .
C141 C142 H102 120.6 .
C142 C143 C144 121.6(3) .
C142 C143 H103 119.2 .
C144 C143 H103 119.2 .
N10 C144 C143 118.9(3) .
N10 C144 C146 120.3(3) .
C143 C144 C146 120.7(3) .
O14 C145 C150 118.0(3) .
O14 C145 C146 124.9(3) .
C150 C145 C146 117.0(3) .
C147 C146 C145 118.4(3) .
C147 C146 C144 120.2(3) .
C145 C146 C144 121.2(2) .
C148 C147 C146 124.5(3) .
C148 C147 H104 117.8 .
C146 C147 H104 117.8 .
C147 C148 C149 116.6(3) .
C147 C148 C152 122.1(3) .
C149 C148 C152 121.2(3) .
C150 C149 C148 121.7(3) .
C150 C149 H105 119.2 .
C148 C149 H105 119.2 .
C149 C150 C145 121.5(3) .
C149 C150 C151 119.6(3) .
C145 C150 C151 118.9(3) .
C145 O14 Ni5 126.8(2) .
O15 C151 C150 124.4(3) .
O15 C151 H106 117.8 .
C150 C151 H106 117.8 .
C155 C152 C153 110.5(4) .
C155 C152 C154 111.1(4) .
C153 C152 C154 105.7(4) .
C155 C152 C148 108.5(3) .
C153 C152 C148 110.9(3) .
C154 C152 C148 110.2(3) .
C152 C153 H107 109.5 .
C152 C153 H108 109.5 .
H107 C153 H108 109.5 .
C152 C153 H109 109.5 .
H107 C153 H109 109.5 .
H108 C153 H109 109.5 .
C152 C154 H110 109.5 .
C152 C154 H111 109.5 .
H110 C154 H111 109.5 .
C152 C154 H112 109.5 .
H110 C154 H112 109.5 .
H111 C154 H112 109.5 .
C152 C155 H113 109.5 .
C152 C155 H114 109.5 .
H113 C155 H114 109.5 .
C152 C155 H115 109.5 .
H113 C155 H115 109.5 .
H114 C155 H115 109.5 .
O18 Ni6 O16 85.73(9) .
O18 Ni6 N11 178.81(10) .
O16 Ni6 N11 94.27(11) .
O18 Ni6 N12 92.63(11) .
O16 Ni6 N12 175.14(10) .
N11 Ni6 N12 87.27(12) .
O16 C156 C157 125.2(3) .
O16 C156 C161 117.7(3) .
C157 C156 C161 117.1(3) .
C158 C157 C156 118.0(3) .
C158 C157 C167 120.0(3) .
C156 C157 C167 122.0(3) .
C159 C158 C157 124.7(3) .
C159 C158 H116 117.7 .
C157 C158 H116 117.7 .
C160 C159 C158 116.6(3) .
C160 C159 C163 122.7(3) .
C158 C159 C163 120.7(3) .
C161 C160 C159 122.0(3) .
C161 C160 H117 119.0 .
C159 C160 H117 119.0 .
C160 C161 C156 121.5(3) .
C160 C161 C162 119.4(3) .
C156 C161 C162 119.2(3) .
C156 O16 Ni6 127.9(2) .
O17 C162 C161 124.0(3) .
O17 C162 H118 118.0 .
C161 C162 H118 118.0 .
C165 C163 C166 114.1(5) .
C165 C163 C164 107.1(4) .
C166 C163 C164 105.3(4) .
C165 C163 C159 109.2(3) .
C166 C163 C159 110.5(3) .
C164 C163 C159 110.6(4) .
C163 C164 H119 109.5 .
C163 C164 H120 109.5 .
H119 C164 H120 109.5 .
C163 C164 H121 109.5 .
H119 C164 H121 109.5 .
H120 C164 H121 109.5 .
C163 C165 H122 109.5 .
C163 C165 H123 109.5 .
H122 C165 H123 109.5 .
C163 C165 H124 109.5 .
H122 C165 H124 109.5 .
H123 C165 H124 109.5 .
C163 C166 H125 109.5 .
C163 C166 H126 109.5 .
H125 C166 H126 109.5 .
C163 C166 H127 109.5 .
H125 C166 H127 109.5 .
H126 C166 H127 109.5 .
C167 N11 C171 119.8(3) .
C167 N11 Ni6 128.5(2) .
C171 N11 Ni6 111.8(2) .
N11 C167 C168 119.2(3) .
N11 C167 C157 120.5(3) .
C168 C167 C157 120.3(3) .
C169 C168 C167 120.5(3) .
C169 C168 H128 119.8 .
C167 C168 H128 119.8 .
C168 C169 C170 120.0(3) .
C168 C169 H129 120.0 .
C170 C169 H129 120.0 .
C171 C170 C169 118.8(3) .
C171 C170 H130 120.6 .
C169 C170 H130 120.6 .
N11 C171 C170 121.9(3) .
N11 C171 C172 114.2(3) .
C170 C171 C172 123.9(3) .
C176 N12 C172 120.3(2) .
C176 N12 Ni6 128.2(2) .
C172 N12 Ni6 111.1(2) .
N12 C172 C173 121.4(3) .
N12 C172 C171 114.5(3) .
C173 C172 C171 124.1(3) .
C174 C173 C172 118.7(3) .
C174 C173 H131 120.7 .
C172 C173 H131 120.7 .
C175 C174 C173 119.4(3) .
C175 C174 H132 120.3 .
C173 C174 H132 120.3 .
C174 C175 C176 120.9(3) .
C174 C175 H133 119.6 .
C176 C175 H133 119.6 .
N12 C176 C175 119.3(3) .
N12 C176 C179 119.9(3) .
C175 C176 C179 120.7(3) .
C186 C177 C178 120.9(3) .
C186 C177 C177 124.4(2) 2_656
C178 C177 C177 114.3(2) 2_656
O18 C178 C177 118.2(3) .
O18 C178 C179 122.4(3) .
C177 C178 C179 119.4(3) .
C180 C179 C178 118.7(3) .
C180 C179 C176 120.7(3) .
C178 C179 C176 120.4(3) .
C179 C180 C181 122.5(3) .
C179 C180 H134 118.8 .
C181 C180 H134 118.8 .
C180 C181 C182 121.8(3) .
C180 C181 C186 119.0(3) .
C182 C181 C186 119.1(3) .
C183 C182 C181 121.2(3) .
C183 C182 H135 119.4 .
C181 C182 H135 119.4 .
C182 C183 C184 120.1(3) .
C182 C183 H136 119.9 .
C184 C183 H136 119.9 .
C185 C184 C183 120.2(3) .
C185 C184 H137 119.9 .
C183 C184 H137 119.9 .
C184 C185 C186 121.9(3) .
C184 C185 H138 119.0 .
C186 C185 H138 119.0 .
C177 C186 C185 123.5(3) .
C177 C186 C181 119.1(3) .
C185 C186 C181 117.3(3) .
C178 O18 Ni6 126.40(19) .
N13 C187 O19 123.1(6) .
N13 C187 H139 118.4 .
O19 C187 H139 118.4 .
C187 N13 C189 120.1(7) .
C187 N13 C188 123.9(7) .
C189 N13 C188 115.4(6) .
N13 C188 H140 109.5 .
N13 C188 H141 109.5 .
H140 C188 H141 109.5 .
N13 C188 H142 109.5 .
H140 C188 H142 109.5 .
H141 C188 H142 109.5 .
N13 C189 H143 109.5 .
N13 C189 H144 109.5 .
H143 C189 H144 109.5 .
N13 C189 H145 109.5 .
H143 C189 H145 109.5 .
H144 C189 H145 109.5 .
N14 C190 O20 118.3(8) .
N14 C190 H146 120.9 .
O20 C190 H146 120.9 .
C190 N14 C191 125.5(8) .
C190 N14 C192 114.3(8) .
C191 N14 C192 120.1(7) .
N14 C191 H147 109.5 .
N14 C191 H148 109.5 .
H147 C191 H148 109.5 .
N14 C191 H149 109.5 .
H147 C191 H149 109.5 .
H148 C191 H149 109.5 .
N14 C192 H150 109.5 .
N14 C192 H151 109.5 .
H150 C192 H151 109.5 .
N14 C192 H152 109.5 .
H150 C192 H152 109.5 .
H151 C192 H152 109.5 .
O21 C193 N15 126.2(10) .
O21 C193 H153 116.9 .
N15 C193 H153 116.9 .
C193 N15 C195 124.6(8) .
C193 N15 C194 122.8(8) .
C195 N15 C194 112.6(8) .
N15 C194 H154 109.5 .
N15 C194 H155 109.5 .
H154 C194 H155 109.5 .
N15 C194 H156 109.5 .
H154 C194 H156 109.5 .
H155 C194 H156 109.5 .
N15 C195 H157 109.5 .
N15 C195 H158 109.5 .
H157 C195 H158 109.5 .
N15 C195 H159 109.5 .
H157 C195 H159 109.5 .
H158 C195 H159 109.5 .
O22 C196 N16 118.8(14) .
O22 C196 H160 120.6 .
N16 C196 H160 120.6 .
C196 N16 C197 120.4(12) .
C196 N16 C198 121.0(15) .
C197 N16 C198 118.1(12) .
N16 C197 H161 109.5 .
N16 C197 H162 109.5 .
H161 C197 H162 109.5 .
N16 C197 H163 109.5 .
H161 C197 H163 109.5 .
H162 C197 H163 109.5 .
N16 C198 H164 109.5 .
N16 C198 H165 109.5 .
H164 C198 H165 109.5 .
N16 C198 H166 109.5 .
H164 C198 H166 109.5 .
H165 C198 H166 109.5 .
O23 C199 N17 124.0(16) .
O23 C199 H167 118.0 .
N17 C199 H167 118.0 .
C199 N17 C200 120.0(12) .
C199 N17 C201 124.2(13) .
C200 N17 C201 115.7(13) .
N17 C200 H168 109.5 .
N17 C200 H169 109.5 .
H168 C200 H169 109.5 .
N17 C200 H170 109.5 .
H168 C200 H170 109.5 .
H169 C200 H170 109.5 .
N17 C201 H171 109.5 .
N17 C201 H172 109.5 .
H171 C201 H172 109.5 .
N17 C201 H173 109.5 .
H171 C201 H173 109.5 .
H172 C201 H173 109.5 .
O24 C202 N18 125.4(10) .
O24 C202 H174 117.3 .
N18 C202 H174 117.3 .
C202 N18 C203 121.5(9) .
C202 N18 C204 117.9(9) .
C203 N18 C204 120.6(9) .
N18 C203 H175 109.5 .
N18 C203 H176 109.5 .
H175 C203 H176 109.5 .
N18 C203 H177 109.5 .
H175 C203 H177 109.5 .
H176 C203 H177 109.5 .
N18 C204 H178 109.5 .
N18 C204 H179 109.5 .
H178 C204 H179 109.5 .
N18 C204 H180 109.5 .
H178 C204 H180 109.5 .
H179 C204 H180 109.5 .
O25 C205 N19 118.4(17) .
O25 C205 H181 120.8 .
N19 C205 H181 120.8 .
C205 N19 C207 120.2(15) .
C205 N19 C206 121.3(14) .
C207 N19 C206 118.3(14) .
N19 C206 H182 109.5 .
N19 C206 H183 109.5 .
H182 C206 H183 109.5 .
N19 C206 H184 109.5 .
H182 C206 H184 109.5 .
H183 C206 H184 109.5 .
N19 C207 H185 109.5 .
N19 C207 H186 109.5 .
H185 C207 H186 109.5 .
N19 C207 H187 109.5 .
H185 C207 H187 109.5 .
H186 C207 H187 109.5 .
O26 C208 N20 126.9(9) .
O26 C208 H188 116.6 .
N20 C208 H188 116.6 .
C208 N20 C210 127.1(9) .
C208 N20 C209 122.5(8) .
C210 N20 C209 109.8(8) .
N20 C209 H189 109.5 .
N20 C209 H190 109.5 .
H189 C209 H190 109.5 .
N20 C209 H191 109.5 .
H189 C209 H191 109.5 .
H190 C209 H191 109.5 .
N20 C210 H192 109.5 .
N20 C210 H193 109.5 .
H192 C210 H193 109.5 .
N20 C210 H194 109.5 .
H192 C210 H194 109.5 .
H193 C210 H194 109.5 .
O27 C211 N21 113.1(11) .
O27 C211 H195 123.5 .
N21 C211 H195 123.5 .
C211 N21 C213 124.5(12) .
C211 N21 C212 116.2(11) .
C213 N21 C212 119.0(11) .
N21 C212 H196 109.5 .
N21 C212 H197 109.5 .
H196 C212 H197 109.5 .
N21 C212 H198 109.5 .
H196 C212 H198 109.5 .
H197 C212 H198 109.5 .
N21 C213 H199 109.5 .
N21 C213 H200 109.5 .
H199 C213 H200 109.5 .
N21 C213 H201 109.5 .
H199 C213 H201 109.5 .
H200 C213 H201 109.5 .
O28 C214 N22 116.8(9) .
O28 C214 H202 121.6 .
N22 C214 H202 121.6 .
C214 N22 C216 122.4(9) .
C214 N22 C215 117.4(8) .
C216 N22 C215 119.4(9) .
N22 C215 H203 109.5 .
N22 C215 H204 109.5 .
H203 C215 H204 109.5 .
N22 C215 H205 109.5 .
H203 C215 H205 109.5 .
H204 C215 H205 109.5 .
N22 C216 H206 109.5 .
N22 C216 H207 109.5 .
H206 C216 H207 109.5 .
N22 C216 H208 109.5 .
H206 C216 H208 109.5 .
H207 C216 H208 109.5 .
N23 C217 O29 122.8(14) .
N23 C217 H209 118.6 .
O29 C217 H209 118.6 .
C217 N23 C218 127.3(13) .
C217 N23 C219 122.0(14) .
C218 N23 C219 107.8(11) .
N23 C218 H210 109.5 .
N23 C218 H211 109.5 .
H210 C218 H211 109.5 .
N23 C218 H212 109.5 .
H210 C218 H212 109.5 .
H211 C218 H212 109.5 .
N23 C219 H213 109.5 .
N23 C219 H214 109.5 .
H213 C219 H214 109.5 .
N23 C219 H215 109.5 .
H213 C219 H215 109.5 .
H214 C219 H215 109.5 .
O30 C220 N24 126.9(7) .
O30 C220 H216 116.6 .
N24 C220 H216 116.6 .
C220 N24 C222 123.2(6) .
C220 N24 C221 121.7(6) .
C222 N24 C221 114.6(6) .
N24 C221 H217 109.5 .
N24 C221 H218 109.5 .
H217 C221 H218 109.5 .
N24 C221 H219 109.5 .
H217 C221 H219 109.5 .
H218 C221 H219 109.5 .
N24 C222 H220 109.5 .
N24 C222 H221 109.5 .
H220 C222 H221 109.5 .
N24 C222 H222 109.5 .
H220 C222 H222 109.5 .
H221 C222 H222 109.5 .
O31 C223 N25 130.0(14) .
O31 C223 H223 115.0 .
N25 C223 H223 115.0 .
C223 N25 C224 120.2(10) .
C223 N25 C225 117.6(11) .
C224 N25 C225 121.9(10) .
N25 C224 H224 109.5 .
N25 C224 H225 109.5 .
H224 C224 H225 109.5 .
N25 C224 H226 109.5 .
H224 C224 H226 109.5 .
H225 C224 H226 109.5 .
N25 C225 H227 109.5 .
N25 C225 H228 109.5 .
H227 C225 H228 109.5 .
N25 C225 H229 109.5 .
H227 C225 H229 109.5 .
H228 C225 H229 109.5 .
O32 C226 N26 126.2(10) .
O32 C226 H230 116.9 .
N26 C226 H230 116.9 .
C228 N26 C226 122.3(9) .
C228 N26 C227 121.3(8) .
C226 N26 C227 116.4(8) .
N26 C227 H231 109.5 .
N26 C227 H232 109.5 .
H231 C227 H232 109.5 .
N26 C227 H233 109.5 .
H231 C227 H233 109.5 .
H232 C227 H233 109.5 .
N26 C228 H234 109.5 .
N26 C228 H235 109.5 .
H234 C228 H235 109.5 .
N26 C228 H236 109.5 .
H234 C228 H236 109.5 .
H235 C228 H236 109.5 .
O33 C229 N27 124.6(19) .
O33 C229 H237 117.7 .
N27 C229 H237 117.7 .
C229 N27 C230 121.5(13) .
C229 N27 C231 120.7(12) .
C230 N27 C231 116.5(12) .
N27 C230 H238 109.5 .
N27 C230 H239 109.5 .
H238 C230 H239 109.5 .
N27 C230 H240 109.5 .
H238 C230 H240 109.5 .
H239 C230 H240 109.5 .
N27 C231 H241 109.5 .
N27 C231 H242 109.5 .
H241 C231 H242 109.5 .
N27 C231 H243 109.5 .
H241 C231 H243 109.5 .
H242 C231 H243 109.5 .
O34 C232 N28 115.6(13) .
O34 C232 H244 122.2 .
N28 C232 H244 122.2 .
C232 N28 C233 126.2(12) .
C232 N28 C234 118.7(12) .
C233 N28 C234 115.1(12) .
N28 C233 H245 109.5 .
N28 C233 H246 109.5 .
H245 C233 H246 109.5 .
N28 C233 H247 109.5 .
H245 C233 H247 109.5 .
H246 C233 H247 109.5 .
N28 C234 H248 109.5 .
N28 C234 H249 109.5 .
H248 C234 H249 109.5 .
N28 C234 H250 109.5 .
H248 C234 H250 109.5 .
H249 C234 H250 109.5 .
O35 C235 N29 123.7(16) .
O35 C235 H251 118.1 .
N29 C235 H251 118.1 .
C235 N29 C236 127.9(15) .
C235 N29 C237 116.1(13) .
C236 N29 C237 116.0(14) .
N29 C236 H252 109.5 .
N29 C236 H253 109.5 .
H252 C236 H253 109.5 .
N29 C236 H254 109.5 .
H252 C236 H254 109.5 .
H253 C236 H254 109.5 .
N29 C237 H255 109.5 .
N29 C237 H256 109.5 .
H255 C237 H256 109.5 .
N29 C237 H257 109.5 .
H255 C237 H257 109.5 .
H256 C237 H257 109.5 .
O36 C238 N30 120.8(11) .
O36 C238 H258 119.6 .
N30 C238 H258 119.6 .
C238 N30 C240 125.8(11) .
C238 N30 C239 120.7(10) .
C240 N30 C239 113.5(10) .
N30 C239 H259 109.5 .
N30 C239 H260 109.5 .
H259 C239 H260 109.5 .
N30 C239 H261 109.5 .
H259 C239 H261 109.5 .
H260 C239 H261 109.5 .
N30 C240 H262 109.5 .
N30 C240 H263 109.5 .
H262 C240 H263 109.5 .
N30 C240 H264 109.5 .
H262 C240 H264 109.5 .
H263 C240 H264 109.5 .
O37 C241 N31 124.2(14) .
O37 C241 H265 117.9 .
N31 C241 H265 117.9 .
C241 N31 C243 128.3(14) .
C241 N31 C242 120.6(12) .
C243 N31 C242 111.1(13) .
N31 C242 H266 109.5 .
N31 C242 H267 109.5 .
H266 C242 H267 109.5 .
N31 C242 H268 109.5 .
H266 C242 H268 109.5 .
H267 C242 H268 109.5 .
N31 C243 H269 109.5 .
N31 C243 H270 109.5 .
H269 C243 H270 109.5 .
N31 C243 H271 109.5 .
H269 C243 H271 109.5 .
H270 C243 H271 109.5 .
C246 C244 H272 109.5 .
C246 C244 H273 109.5 .
H272 C244 H273 109.5 .
C246 C244 H274 109.5 .
H272 C244 H274 109.5 .
H273 C244 H274 109.5 .
C246 C245 H275 109.5 .
C246 C245 H276 109.5 .
H275 C245 H276 109.5 .
C246 C245 H277 109.5 .
H275 C245 H277 109.5 .
H276 C245 H277 109.5 .
C245 C246 C244 104.2(16) .
C245 C246 O38 92.7(12) .
C244 C246 O38 98.7(14) .
C245 C246 H278 118.8 .
C244 C246 H278 118.8 .
O38 C246 H278 118.8 .
C247 O38 C246 117.8(12) .
O38 C247 C249 106.2(13) .
O38 C247 C248 106.3(13) .
C249 C247 C248 108.1(13) .
O38 C247 H279 112.0 .
C249 C247 H279 112.0 .
C248 C247 H279 112.0 .
C247 C248 H280 109.5 .
C247 C248 H281 109.5 .
H280 C248 H281 109.5 .
C247 C248 H282 109.5 .
H280 C248 H282 109.5 .
H281 C248 H282 109.5 .
C247 C249 H283 109.5 .
C247 C249 H284 109.5 .
H283 C249 H284 109.5 .
C247 C249 H285 109.5 .
H283 C249 H285 109.5 .
H284 C249 H285 109.5 .
O39 C250 C252 109.2(10) .
O39 C250 C251 109.5(10) .
C252 C250 C251 109.6(9) .
O39 C250 H286 109.5 .
C252 C250 H286 109.5 .
C251 C250 H286 109.5 .
C250 C251 H287 109.5 .
C250 C251 H288 109.5 .
H287 C251 H288 109.5 .
C250 C251 H289 109.5 .
H287 C251 H289 109.5 .
H288 C251 H289 109.5 .
C250 C252 H290 109.5 .
C250 C252 H291 109.5 .
H290 C252 H291 109.5 .
C250 C252 H292 109.5 .
H290 C252 H292 109.5 .
H291 C252 H292 109.5 .
C250 O39 C253 119.1(12) .
O39 C253 C255 108.3(10) .
O39 C253 C254 108.0(10) .
C255 C253 C254 108.7(10) .
O39 C253 H293 110.6 .
C255 C253 H293 110.6 .
C254 C253 H293 110.6 .
C253 C254 H294 109.5 .
C253 C254 H295 109.5 .
H294 C254 H295 109.5 .
C253 C254 H296 109.5 .
H294 C254 H296 109.5 .
H295 C254 H296 109.5 .
C253 C255 H297 109.5 .
C253 C255 H298 109.5 .
H297 C255 H298 109.5 .
C253 C255 H299 109.5 .
H297 C255 H299 109.5 .
H298 C255 H299 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.829(2) .
Ni1 O3 1.838(2) .
Ni1 N1 1.860(3) .
Ni1 N2 1.868(3) .
C1 O1 1.299(5) .
C1 C2 1.404(6) .
C1 C6 1.452(6) .
C2 C3 1.400(6) .
C2 C12 1.473(6) .
C3 C4 1.398(7) .
C3 H1 0.9500 .
C4 C5 1.355(8) .
C4 C8 1.569(7) .
C5 C6 1.380(7) .
C5 H2 0.9500 .
C6 C7 1.442(8) .
C7 O2 1.245(5) .
C7 H3 0.9500 .
C8 C10 1.491(8) .
C8 C11 1.507(8) .
C8 C9 1.596(10) .
C9 H4 0.9800 .
C9 H5 0.9800 .
C9 H6 0.9800 .
C10 H7 0.9800 .
C10 H8 0.9800 .
C10 H9 0.9800 .
C11 H10 0.9800 .
C11 H11 0.9800 .
C11 H12 0.9800 .
N1 C12 1.351(5) .
N1 C16 1.365(5) .
C12 C13 1.404(6) .
C13 C14 1.360(7) .
C13 H13 0.9500 .
C14 C15 1.394(7) .
C14 H14 0.9500 .
C15 C16 1.381(5) .
C15 H15 0.9500 .
C16 C17 1.457(6) .
N2 C21 1.347(5) .
N2 C17 1.361(5) .
C17 C18 1.396(5) .
C18 C19 1.372(7) .
C18 H16 0.9500 .
C19 C20 1.369(7) .
C19 H17 0.9500 .
C20 C21 1.404(5) .
C20 H18 0.9500 .
C21 C24 1.466(5) .
C22 C31 1.410(5) .
C22 C23 1.427(5) .
C22 C22 1.474(7) 2
C23 O3 1.310(4) .
C23 C24 1.418(5) .
C24 C25 1.383(5) .
C25 C26 1.399(6) .
C25 H19 0.9500 .
C26 C31 1.428(6) .
C26 C27 1.431(5) .
C27 C28 1.357(7) .
C27 H20 0.9500 .
C28 C29 1.407(7) .
C28 H21 0.9500 .
C29 C30 1.364(6) .
C29 H22 0.9500 .
C30 C31 1.425(6) .
C30 H23 0.9500 .
Ni2 O6 1.815(3) .
Ni2 O4 1.818(3) .
Ni2 N4 1.860(3) .
Ni2 N3 1.872(4) .
Ni3 O7 1.819(2) .
Ni3 O8 1.829(3) .
Ni3 N6 1.873(3) .
Ni3 N5 1.877(3) .
C32 O4 1.317(6) .
C32 C33 1.444(8) .
C32 C37 1.449(8) .
C33 C34 1.391(7) .
C33 C43 1.451(8) .
C34 C35 1.400(10) .
C34 H24 0.9500 .
C35 C36 1.349(11) .
C35 C39 1.567(9) .
C36 C37 1.393(9) .
C36 H25 0.9500 .
C37 C38 1.436(10) .
C38 O5 1.233(7) .
C38 H26 0.9500 .
C39 C41 1.473(10) .
C39 C40 1.527(14) .
C39 C42 1.531(12) .
C40 H27 0.9800 .
C40 H28 0.9800 .
C40 H29 0.9800 .
C41 H30 0.9800 .
C41 H31 0.9800 .
C41 H32 0.9800 .
C42 H33 0.9800 .
C42 H34 0.9800 .
C42 H35 0.9800 .
N3 C43 1.358(5) .
N3 C47 1.373(6) .
C43 C44 1.396(8) .
C44 C45 1.365(9) .
C44 H36 0.9500 .
C45 C46 1.381(7) .
C45 H37 0.9500 .
C46 C47 1.371(6) .
C46 H38 0.9500 .
C47 C48 1.450(6) .
N4 C52 1.346(5) .
N4 C48 1.376(5) .
C48 C49 1.379(6) .
C49 C50 1.378(6) .
C49 H39 0.9500 .
C50 C51 1.373(5) .
C50 H40 0.9500 .
C51 C52 1.403(5) .
C51 H41 0.9500 .
C52 C55 1.482(5) .
C53 C54 1.398(5) .
C53 C62 1.409(5) .
C53 C63 1.509(5) .
C54 O6 1.321(4) .
C54 C55 1.438(5) .
C55 C56 1.370(5) .
C56 C57 1.393(5) .
C56 H42 0.9500 .
C57 C58 1.415(5) .
C57 C62 1.437(5) .
C58 C59 1.377(6) .
C58 H43 0.9500 .
C59 C60 1.389(7) .
C59 H44 0.9500 .
C60 C61 1.376(6) .
C60 H45 0.9500 .
C61 C62 1.421(5) .
C61 H46 0.9500 .
C63 C64 1.407(5) .
C63 C72 1.413(5) .
C64 O7 1.313(4) .
C64 C65 1.439(5) .
C65 C66 1.373(6) .
C65 C73 1.462(6) .
C66 C67 1.395(6) .
C66 H47 0.9500 .
C67 C68 1.426(6) .
C67 C72 1.426(6) .
C68 C69 1.349(7) .
C68 H48 0.9500 .
C69 C70 1.397(8) .
C69 H49 0.9500 .
C70 C71 1.360(6) .
C70 H50 0.9500 .
C71 C72 1.428(6) .
C71 H51 0.9500 .
N5 C73 1.354(5) .
N5 C77 1.359(5) .
C73 C74 1.409(6) .
C74 C75 1.362(7) .
C74 H52 0.9500 .
C75 C76 1.388(7) .
C75 H53 0.9500 .
C76 C77 1.377(6) .
C76 H54 0.9500 .
C77 C78 1.462(6) .
N6 C82 1.358(5) .
N6 C78 1.359(5) .
C78 C79 1.375(6) .
C79 C80 1.387(7) .
C79 H55 0.9500 .
C80 C81 1.374(7) .
C80 H56 0.9500 .
C81 C82 1.412(5) .
C81 H57 0.9500 .
C82 C84 1.437(6) .
C83 O8 1.280(4) .
C83 C84 1.427(5) .
C83 C88 1.435(5) .
C84 C85 1.437(6) .
C85 C86 1.361(7) .
C85 H58 0.9500 .
C86 C87 1.385(6) .
C86 C90 1.552(6) .
C87 C88 1.395(5) .
C87 H59 0.9500 .
C88 C89 1.454(5) .
C89 O9 1.228(5) .
C89 H60 0.9500 .
C90 C92 1.447(8) .
C90 C91 1.486(6) .
C90 C93 1.552(9) .
C91 H61 0.9800 .
C91 H62 0.9800 .
C91 H63 0.9800 .
C92 H64 0.9800 .
C92 H65 0.9800 .
C92 H66 0.9800 .
C93 H67 0.9800 .
C93 H68 0.9800 .
C93 H69 0.9800 .
Ni4 O12 1.831(2) .
Ni4 O10 1.834(2) .
Ni4 N8 1.867(3) .
Ni4 N7 1.869(2) .
Ni5 O13 1.828(2) .
Ni5 O14 1.836(2) .
Ni5 N10 1.869(2) .
Ni5 N9 1.872(3) .
C94 O10 1.305(4) .
C94 C95 1.420(4) .
C94 C99 1.427(4) .
C95 C96 1.396(5) .
C95 C105 1.464(5) .
C96 C97 1.403(5) .
C96 H70 0.9500 .
C97 C98 1.375(5) .
C97 C101 1.535(5) .
C98 C99 1.392(4) .
C98 H71 0.9500 .
C99 C100 1.454(5) .
C100 O11 1.219(4) .
C100 H72 0.9500 .
C101 C104 1.520(7) .
C101 C102 1.523(6) .
C101 C103 1.533(6) .
C102 H73 0.9800 .
C102 H74 0.9800 .
C102 H75 0.9800 .
C103 H76 0.9800 .
C103 H77 0.9800 .
C103 H78 0.9800 .
C104 H79 0.9800 .
C104 H80 0.9800 .
C104 H81 0.9800 .
N7 C105 1.355(4) .
N7 C109 1.360(4) .
C105 C106 1.398(4) .
C106 C107 1.370(5) .
C106 H82 0.9500 .
C107 C108 1.372(5) .
C107 H83 0.9500 .
C108 C109 1.391(4) .
C108 H84 0.9500 .
C109 C110 1.455(5) .
N8 C114 1.352(4) .
N8 C110 1.363(4) .
C110 C111 1.372(5) .
C111 C112 1.380(5) .
C111 H85 0.9500 .
C112 C113 1.364(5) .
C112 H86 0.9500 .
C113 C114 1.412(5) .
C113 H87 0.9500 .
C114 C117 1.472(4) .
C115 C116 1.411(4) .
C115 C124 1.418(4) .
C115 C125 1.478(5) .
C116 O12 1.307(4) .
C116 C117 1.440(4) .
C117 C118 1.371(4) .
C118 C119 1.411(5) .
C118 H88 0.9500 .
C119 C124 1.402(5) .
C119 C120 1.433(5) .
C120 C121 1.357(6) .
C120 H89 0.9500 .
C121 C122 1.416(7) .
C121 H90 0.9500 .
C122 C123 1.352(5) .
C122 H91 0.9500 .
C123 C124 1.424(5) .
C123 H92 0.9500 .
C125 C126 1.408(4) .
C125 C134 1.413(4) .
C126 O13 1.310(3) .
C126 C127 1.435(4) .
C127 C128 1.388(4) .
C127 C135 1.473(4) .
C128 C129 1.400(5) .
C128 H93 0.9500 .
C129 C130 1.424(4) .
C129 C134 1.428(5) .
C130 C131 1.356(6) .
C130 H94 0.9500 .
C131 C132 1.419(6) .
C131 H95 0.9500 .
C132 C133 1.373(5) .
C132 H96 0.9500 .
C133 C134 1.433(5) .
C133 H97 0.9500 .
N9 C135 1.344(4) .
N9 C139 1.368(4) .
C135 C136 1.402(4) .
C136 C137 1.376(5) .
C136 H98 0.9500 .
C137 C138 1.387(5) .
C137 H99 0.9500 .
C138 C139 1.372(5) .
C138 H100 0.9500 .
C139 C140 1.458(4) .
N10 C144 1.347(4) .
N10 C140 1.371(4) .
C140 C141 1.375(4) .
C141 C142 1.385(5) .
C141 H101 0.9500 .
C142 C143 1.360(5) .
C142 H102 0.9500 .
C143 C144 1.409(4) .
C143 H103 0.9500 .
C144 C146 1.462(5) .
C145 O14 1.309(3) .
C145 C150 1.418(4) .
C145 C146 1.429(4) .
C146 C147 1.401(4) .
C147 C148 1.378(5) .
C147 H104 0.9500 .
C148 C149 1.396(5) .
C148 C152 1.543(5) .
C149 C150 1.390(4) .
C149 H105 0.9500 .
C150 C151 1.472(5) .
C151 O15 1.214(4) .
C151 H106 0.9500 .
C152 C155 1.498(6) .
C152 C153 1.513(7) .
C152 C154 1.525(7) .
C153 H107 0.9800 .
C153 H108 0.9800 .
C153 H109 0.9800 .
C154 H110 0.9800 .
C154 H111 0.9800 .
C154 H112 0.9800 .
C155 H113 0.9800 .
C155 H114 0.9800 .
C155 H115 0.9800 .
Ni6 O18 1.816(2) .
Ni6 O16 1.836(2) .
Ni6 N11 1.863(3) .
Ni6 N12 1.878(2) .
C156 O16 1.302(4) .
C156 C157 1.414(4) .
C156 C161 1.438(4) .
C157 C158 1.406(5) .
C157 C167 1.472(4) .
C158 C159 1.385(5) .
C158 H116 0.9500 .
C159 C160 1.381(5) .
C159 C163 1.548(5) .
C160 C161 1.377(5) .
C160 H117 0.9500 .
C161 C162 1.469(5) .
C162 O17 1.215(4) .
C162 H118 0.9500 .
C163 C165 1.479(6) .
C163 C166 1.499(6) .
C163 C164 1.539(6) .
C164 H119 0.9800 .
C164 H120 0.9800 .
C164 H121 0.9800 .
C165 H122 0.9800 .
C165 H123 0.9800 .
C165 H124 0.9800 .
C166 H125 0.9800 .
C166 H126 0.9800 .
C166 H127 0.9800 .
N11 C167 1.349(4) .
N11 C171 1.368(4) .
C167 C168 1.408(5) .
C168 C169 1.361(6) .
C168 H128 0.9500 .
C169 C170 1.375(6) .
C169 H129 0.9500 .
C170 C171 1.371(5) .
C170 H130 0.9500 .
C171 C172 1.453(5) .
N12 C176 1.353(4) .
N12 C172 1.358(4) .
C172 C173 1.388(4) .
C173 C174 1.380(5) .
C173 H131 0.9500 .
C174 C175 1.374(5) .
C174 H132 0.9500 .
C175 C176 1.391(4) .
C175 H133 0.9500 .
C176 C179 1.473(4) .
C177 C186 1.405(4) .
C177 C178 1.414(4) .
C177 C177 1.498(6) 2_656
C178 O18 1.305(4) .
C178 C179 1.441(4) .
C179 C180 1.379(4) .
C180 C181 1.407(5) .
C180 H134 0.9500 .
C181 C182 1.432(4) .
C181 C186 1.435(5) .
C182 C183 1.351(6) .
C182 H135 0.9500 .
C183 C184 1.414(6) .
C183 H136 0.9500 .
C184 C185 1.371(5) .
C184 H137 0.9500 .
C185 C186 1.418(5) .
C185 H138 0.9500 .
O19 C187 1.310(8) .
C187 N13 1.297(7) .
C187 H139 0.9500 .
N13 C189 1.412(10) .
N13 C188 1.462(8) .
C188 H140 0.9800 .
C188 H141 0.9800 .
C188 H142 0.9800 .
C189 H143 0.9800 .
C189 H144 0.9800 .
C189 H145 0.9800 .
O20 C190 1.326(11) .
C190 N14 1.314(9) .
C190 H146 0.9500 .
N14 C191 1.474(9) .
N14 C192 1.485(11) .
C191 H147 0.9800 .
C191 H148 0.9800 .
C191 H149 0.9800 .
C192 H150 0.9800 .
C192 H151 0.9800 .
C192 H152 0.9800 .
O21 C193 1.197(9) .
C193 N15 1.297(9) .
C193 H153 0.9500 .
N15 C195 1.432(8) .
N15 C194 1.484(11) .
C194 H154 0.9800 .
C194 H155 0.9800 .
C194 H156 0.9800 .
C195 H157 0.9800 .
C195 H158 0.9800 .
C195 H159 0.9800 .
O22 C196 1.216(14) .
C196 N16 1.358(15) .
C196 H160 0.9500 .
N16 C197 1.458(17) .
N16 C198 1.463(13) .
C197 H161 0.9800 .
C197 H162 0.9800 .
C197 H163 0.9800 .
C198 H164 0.9800 .
C198 H165 0.9800 .
C198 H166 0.9800 .
O23 C199 1.251(15) .
C199 N17 1.367(14) .
C199 H167 0.9500 .
N17 C200 1.460(14) .
N17 C201 1.463(14) .
C200 H168 0.9800 .
C200 H169 0.9800 .
C200 H170 0.9800 .
C201 H171 0.9800 .
C201 H172 0.9800 .
C201 H173 0.9800 .
O24 C202 1.196(10) .
C202 N18 1.383(11) .
C202 H174 0.9500 .
N18 C203 1.412(11) .
N18 C204 1.427(11) .
C203 H175 0.9800 .
C203 H176 0.9800 .
C203 H177 0.9800 .
C204 H178 0.9800 .
C204 H179 0.9800 .
C204 H180 0.9800 .
O25 C205 1.160(16) .
C205 N19 1.403(15) .
C205 H181 0.9500 .
N19 C207 1.427(15) .
N19 C206 1.451(16) .
C206 H182 0.9800 .
C206 H183 0.9800 .
C206 H184 0.9800 .
C207 H185 0.9800 .
C207 H186 0.9800 .
C207 H187 0.9800 .
O26 C208 1.203(9) .
C208 N20 1.292(11) .
C208 H188 0.9500 .
N20 C210 1.430(11) .
N20 C209 1.508(11) .
C209 H189 0.9800 .
C209 H190 0.9800 .
C209 H191 0.9800 .
C210 H192 0.9800 .
C210 H193 0.9800 .
C210 H194 0.9800 .
O27 C211 1.318(12) .
C211 N21 1.360(13) .
C211 H195 0.9500 .
N21 C213 1.412(13) .
N21 C212 1.435(14) .
C212 H196 0.9800 .
C212 H197 0.9800 .
C212 H198 0.9800 .
C213 H199 0.9800 .
C213 H200 0.9800 .
C213 H201 0.9800 .
O28 C214 1.272(11) .
C214 N22 1.386(12) .
C214 H202 0.9500 .
N22 C216 1.411(11) .
N22 C215 1.474(12) .
C215 H203 0.9800 .
C215 H204 0.9800 .
C215 H205 0.9800 .
C216 H206 0.9800 .
C216 H207 0.9800 .
C216 H208 0.9800 .
O29 C217 1.313(14) .
C217 N23 1.308(14) .
C217 H209 0.9500 .
N23 C218 1.486(15) .
N23 C219 1.490(14) .
C218 H210 0.9800 .
C218 H211 0.9800 .
C218 H212 0.9800 .
C219 H213 0.9800 .
C219 H214 0.9800 .
C219 H215 0.9800 .
O30 C220 1.170(8) .
C220 N24 1.348(8) .
C220 H216 0.9500 .
N24 C222 1.451(8) .
N24 C221 1.472(9) .
C221 H217 0.9800 .
C221 H218 0.9800 .
C221 H219 0.9800 .
C222 H220 0.9800 .
C222 H221 0.9800 .
C222 H222 0.9800 .
O31 C223 1.186(14) .
C223 N25 1.362(13) .
C223 H223 0.9500 .
N25 C224 1.439(12) .
N25 C225 1.472(12) .
C224 H224 0.9800 .
C224 H225 0.9800 .
C224 H226 0.9800 .
C225 H227 0.9800 .
C225 H228 0.9800 .
C225 H229 0.9800 .
O32 C226 1.124(11) .
C226 N26 1.425(10) .
C226 H230 0.9500 .
N26 C228 1.385(11) .
N26 C227 1.471(11) .
C227 H231 0.9800 .
C227 H232 0.9800 .
C227 H233 0.9800 .
C228 H234 0.9800 .
C228 H235 0.9800 .
C228 H236 0.9800 .
O33 C229 1.204(17) .
C229 N27 1.372(15) .
C229 H237 0.9500 .
N27 C230 1.462(15) .
N27 C231 1.462(16) .
C230 H238 0.9800 .
C230 H239 0.9800 .
C230 H240 0.9800 .
C231 H241 0.9800 .
C231 H242 0.9800 .
C231 H243 0.9800 .
O34 C232 1.299(14) .
C232 N28 1.355(14) .
C232 H244 0.9500 .
N28 C233 1.447(15) .
N28 C234 1.455(14) .
C233 H245 0.9800 .
C233 H246 0.9800 .
C233 H247 0.9800 .
C234 H248 0.9800 .
C234 H249 0.9800 .
C234 H250 0.9800 .
O35 C235 1.107(15) .
C235 N29 1.370(14) .
C235 H251 0.9500 .
N29 C236 1.410(16) .
N29 C237 1.517(15) .
C236 H252 0.9800 .
C236 H253 0.9800 .
C236 H254 0.9800 .
C237 H255 0.9800 .
C237 H256 0.9800 .
C237 H257 0.9800 .
O36 C238 1.245(13) .
C238 N30 1.320(12) .
C238 H258 0.9500 .
N30 C240 1.451(13) .
N30 C239 1.475(13) .
C239 H259 0.9800 .
C239 H260 0.9800 .
C239 H261 0.9800 .
C240 H262 0.9800 .
C240 H263 0.9800 .
C240 H264 0.9800 .
O37 C241 1.267(12) .
C241 N31 1.330(14) .
C241 H265 0.9500 .
N31 C243 1.430(14) .
N31 C242 1.493(15) .
C242 H266 0.9800 .
C242 H267 0.9800 .
C242 H268 0.9800 .
C243 H269 0.9800 .
C243 H270 0.9800 .
C243 H271 0.9800 .
C244 C246 1.50(3) .
C244 H272 0.9800 .
C244 H273 0.9800 .
C244 H274 0.9800 .
C245 C246 1.50(2) .
C245 H275 0.9800 .
C245 H276 0.9800 .
C245 H277 0.9800 .
C246 O38 1.59(2) .
C246 H278 1.0000 .
O38 C247 1.45(2) .
C247 C249 1.56(2) .
C247 C248 1.67(2) .
C247 H279 1.0000 .
C248 H280 0.9800 .
C248 H281 0.9800 .
C248 H282 0.9800 .
C249 H283 0.9800 .
C249 H284 0.9800 .
C249 H285 0.9800 .
C250 O39 1.335(10) .
C250 C252 1.494(10) .
C250 C251 1.497(10) .
C250 H286 1.0000 .
C251 H287 0.9800 .
C251 H288 0.9800 .
C251 H289 0.9800 .
C252 H290 0.9800 .
C252 H291 0.9800 .
C252 H292 0.9800 .
O39 C253 1.344(10) .
C253 C255 1.501(10) .
C253 C254 1.501(10) .
C253 H293 1.0000 .
C254 H294 0.9800 .
C254 H295 0.9800 .
C254 H296 0.9800 .
C255 H297 0.9800 .
C255 H298 0.9800 .
C255 H299 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
O1 C1 C2 C3 175.8(3) .
C6 C1 C2 C3 -6.4(5) .
O1 C1 C2 C12 -5.9(5) .
C6 C1 C2 C12 171.8(3) .
C1 C2 C3 C4 3.3(6) .
C12 C2 C3 C4 -175.0(3) .
C2 C3 C4 C5 1.5(6) .
C2 C3 C4 C8 179.6(4) .
C3 C4 C5 C6 -2.9(6) .
C8 C4 C5 C6 179.1(4) .
C4 C5 C6 C7 179.7(4) .
C4 C5 C6 C1 -0.5(6) .
O1 C1 C6 C5 -176.8(3) .
C2 C1 C6 C5 5.3(5) .
O1 C1 C6 C7 3.1(5) .
C2 C1 C6 C7 -174.9(3) .
C2 C1 O1 Ni1 -16.1(5) .
C6 C1 O1 Ni1 166.2(2) .
O3 Ni1 O1 C1 -164.3(3) .
N1 Ni1 O1 C1 20.3(3) .
C5 C6 C7 O2 -5.1(6) .
C1 C6 C7 O2 175.0(4) .
C5 C4 C8 C10 105.8(6) .
C3 C4 C8 C10 -72.1(6) .
C5 C4 C8 C11 -126.9(6) .
C3 C4 C8 C11 55.2(6) .
C5 C4 C8 C9 -12.7(6) .
C3 C4 C8 C9 169.3(4) .
O1 Ni1 N1 C12 -8.3(3) .
N2 Ni1 N1 C12 175.4(3) .
O1 Ni1 N1 C16 165.4(2) .
O3 Ni1 N1 C16 75.8(16) .
N2 Ni1 N1 C16 -11.0(2) .
C16 N1 C12 C13 -3.0(5) .
Ni1 N1 C12 C13 170.3(3) .
C16 N1 C12 C2 179.0(3) .
Ni1 N1 C12 C2 -7.7(5) .
C3 C2 C12 N1 -164.2(3) .
C1 C2 C12 N1 17.6(5) .
C3 C2 C12 C13 17.8(5) .
C1 C2 C12 C13 -160.4(4) .
N1 C12 C13 C14 3.0(6) .
C2 C12 C13 C14 -179.0(4) .
C12 C13 C14 C15 0.0(6) .
C13 C14 C15 C16 -2.9(6) .
C12 N1 C16 C15 -0.1(5) .
Ni1 N1 C16 C15 -174.4(3) .
C12 N1 C16 C17 -178.4(3) .
Ni1 N1 C16 C17 7.3(3) .
C14 C15 C16 N1 3.0(5) .
C14 C15 C16 C17 -178.9(3) .
O3 Ni1 N2 C21 10.7(3) .
N1 Ni1 N2 C21 -173.9(3) .
O3 Ni1 N2 C17 -163.0(2) .
N1 Ni1 N2 C17 12.4(2) .
C21 N2 C17 C18 -3.5(5) .
Ni1 N2 C17 C18 170.7(3) .
C21 N2 C17 C16 174.6(3) .
Ni1 N2 C17 C16 -11.3(4) .
N1 C16 C17 N2 2.7(4) .
C15 C16 C17 N2 -175.6(3) .
N1 C16 C17 C18 -179.4(3) .
C15 C16 C17 C18 2.3(6) .
N2 C17 C18 C19 -1.5(6) .
C16 C17 C18 C19 -179.3(4) .
C17 C18 C19 C20 4.8(7) .
C18 C19 C20 C21 -3.4(7) .
C17 N2 C21 C20 4.9(5) .
Ni1 N2 C21 C20 -168.3(3) .
C17 N2 C21 C24 -174.8(3) .
Ni1 N2 C21 C24 12.0(5) .
C19 C20 C21 N2 -1.5(6) .
C19 C20 C21 C24 178.2(4) .
C31 C22 C23 O3 179.9(3) .
C22 C22 C23 O3 -0.1(4) 2
C31 C22 C23 C24 -1.9(5) .
C22 C22 C23 C24 178.0(3) 2
O3 C23 C24 C25 -177.1(3) .
C22 C23 C24 C25 4.9(5) .
O3 C23 C24 C21 3.7(5) .
C22 C23 C24 C21 -174.4(3) .
N2 C21 C24 C25 157.4(3) .
C20 C21 C24 C25 -22.3(5) .
N2 C21 C24 C23 -23.4(5) .
C20 C21 C24 C23 157.0(3) .
C23 C24 C25 C26 -3.9(5) .
C21 C24 C25 C26 175.3(3) .
C24 C25 C26 C31 -0.1(6) .
C24 C25 C26 C27 178.0(3) .
C25 C26 C27 C28 -179.8(4) .
C31 C26 C27 C28 -1.7(6) .
C26 C27 C28 C29 -0.6(6) .
C27 C28 C29 C30 1.6(6) .
C28 C29 C30 C31 -0.2(6) .
C23 C22 C31 C30 -180.0(3) .
C22 C22 C31 C30 0.1(5) 2
C23 C22 C31 C26 -2.0(5) .
C22 C22 C31 C26 178.0(3) 2
C29 C30 C31 C22 176.0(3) .
C29 C30 C31 C26 -2.1(5) .
C25 C26 C31 C22 3.0(5) .
C27 C26 C31 C22 -175.1(3) .
C25 C26 C31 C30 -178.9(3) .
C27 C26 C31 C30 3.0(5) .
C24 C23 O3 Ni1 27.0(4) .
C22 C23 O3 Ni1 -154.9(2) .
O1 Ni1 O3 C23 153.3(2) .
N2 Ni1 O3 C23 -30.3(2) .
O4 C32 C33 C34 176.6(3) .
C37 C32 C33 C34 -3.5(5) .
O4 C32 C33 C43 -7.1(6) .
C37 C32 C33 C43 172.8(3) .
C32 C33 C34 C35 0.3(6) .
C43 C33 C34 C35 -175.9(4) .
C33 C34 C35 C36 4.6(7) .
C33 C34 C35 C39 174.7(4) .
C34 C35 C36 C37 -6.2(8) .
C39 C35 C36 C37 -175.6(4) .
C35 C36 C37 C38 -179.7(5) .
C35 C36 C37 C32 3.1(7) .
O4 C32 C37 C36 -178.1(4) .
C33 C32 C37 C36 2.0(6) .
O4 C32 C37 C38 4.7(5) .
C33 C32 C37 C38 -175.2(4) .
C33 C32 O4 Ni2 -6.3(5) .
C37 C32 O4 Ni2 173.8(3) .
O6 Ni2 O4 C32 -170.7(3) .
N3 Ni2 O4 C32 11.7(3) .
C36 C37 C38 O5 -3.1(7) .
C32 C37 C38 O5 174.1(4) .
C36 C35 C39 C41 98.8(9) .
C34 C35 C39 C41 -70.5(8) .
C36 C35 C39 C40 -20.1(8) .
C34 C35 C39 C40 170.5(5) .
C36 C35 C39 C42 -137.7(8) .
C34 C35 C39 C42 53.0(9) .
O4 Ni2 N3 C43 -7.9(3) .
N4 Ni2 N3 C43 176.3(3) .
O4 Ni2 N3 C47 168.0(2) .
N4 Ni2 N3 C47 -7.7(2) .
C47 N3 C43 C44 -0.6(5) .
Ni2 N3 C43 C44 175.1(3) .
C47 N3 C43 C33 -177.3(3) .
Ni2 N3 C43 C33 -1.6(5) .
C34 C33 C43 N3 -173.2(3) .
C32 C33 C43 N3 10.7(5) .
C34 C33 C43 C44 10.1(6) .
C32 C33 C43 C44 -165.9(4) .
N3 C43 C44 C45 0.1(7) .
C33 C43 C44 C45 176.8(4) .
C43 C44 C45 C46 0.1(8) .
C44 C45 C46 C47 0.3(7) .
C45 C46 C47 N3 -0.8(6) .
C45 C46 C47 C48 179.6(4) .
C43 N3 C47 C46 1.0(5) .
Ni2 N3 C47 C46 -175.4(3) .
C43 N3 C47 C48 -179.4(3) .
Ni2 N3 C47 C48 4.2(4) .
O6 Ni2 N4 C52 4.1(3) .
N3 Ni2 N4 C52 -178.3(3) .
O6 Ni2 N4 C48 -167.9(2) .
N3 Ni2 N4 C48 9.7(2) .
C52 N4 C48 C49 -1.9(5) .
Ni2 N4 C48 C49 171.0(3) .
C52 N4 C48 C47 177.6(3) .
Ni2 N4 C48 C47 -9.6(4) .
C46 C47 C48 N4 -176.8(3) .
N3 C47 C48 N4 3.5(4) .
C46 C47 C48 C49 2.6(6) .
N3 C47 C48 C49 -177.0(3) .
N4 C48 C49 C50 -2.6(5) .
C47 C48 C49 C50 178.0(3) .
C48 C49 C50 C51 3.6(5) .
C49 C50 C51 C52 -0.2(5) .
C48 N4 C52 C51 5.3(5) .
Ni2 N4 C52 C51 -166.2(2) .
C48 N4 C52 C55 -170.6(3) .
Ni2 N4 C52 C55 17.8(4) .
C50 C51 C52 N4 -4.3(5) .
C50 C51 C52 C55 171.6(3) .
C62 C53 C54 O6 -175.1(3) .
C63 C53 C54 O6 8.2(4) .
C62 C53 C54 C55 3.8(5) .
C63 C53 C54 C55 -172.9(3) .
O6 C54 C55 C56 173.1(3) .
C53 C54 C55 C56 -5.7(5) .
O6 C54 C55 C52 -9.2(5) .
C53 C54 C55 C52 171.9(3) .
N4 C52 C55 C56 158.9(3) .
C51 C52 C55 C56 -17.0(5) .
N4 C52 C55 C54 -18.7(5) .
C51 C52 C55 C54 165.4(3) .
C54 C55 C56 C57 3.2(5) .
C52 C55 C56 C57 -174.5(3) .
C55 C56 C57 C58 178.0(4) .
C55 C56 C57 C62 1.3(5) .
C56 C57 C58 C59 -175.4(4) .
C62 C57 C58 C59 1.3(6) .
C57 C58 C59 C60 0.4(7) .
C58 C59 C60 C61 -2.2(7) .
C59 C60 C61 C62 2.1(6) .
C54 C53 C62 C61 -178.0(3) .
C63 C53 C62 C61 -1.4(5) .
C54 C53 C62 C57 0.6(5) .
C63 C53 C62 C57 177.2(3) .
C60 C61 C62 C53 178.3(3) .
C60 C61 C62 C57 -0.4(5) .
C56 C57 C62 C53 -3.2(5) .
C58 C57 C62 C53 180.0(3) .
C56 C57 C62 C61 175.5(3) .
C58 C57 C62 C61 -1.3(5) .
C53 C54 O6 Ni2 -142.8(3) .
C55 C54 O6 Ni2 38.3(4) .
O4 Ni2 O6 C54 151.8(3) .
N4 Ni2 O6 C54 -32.3(3) .
C54 C53 C63 C64 59.4(4) .
C62 C53 C63 C64 -117.3(4) .
C54 C53 C63 C72 -116.6(4) .
C62 C53 C63 C72 66.7(4) .
C72 C63 C64 O7 -176.6(3) .
C53 C63 C64 O7 7.3(4) .
C72 C63 C64 C65 2.8(5) .
C53 C63 C64 C65 -173.3(3) .
O7 C64 C65 C66 175.6(3) .
C63 C64 C65 C66 -3.8(5) .
O7 C64 C65 C73 -5.7(5) .
C63 C64 C65 C73 174.9(3) .
C64 C65 C66 C67 2.1(6) .
C73 C65 C66 C67 -176.6(4) .
C65 C66 C67 C68 178.8(4) .
C65 C66 C67 C72 0.6(6) .
C66 C67 C68 C69 -176.9(4) .
C72 C67 C68 C69 1.3(7) .
C67 C68 C69 C70 0.8(7) .
C68 C69 C70 C71 -1.6(7) .
C69 C70 C71 C72 0.2(7) .
C64 C63 C72 C67 -0.1(5) .
C53 C63 C72 C67 175.7(3) .
C64 C63 C72 C71 -177.2(3) .
C53 C63 C72 C71 -1.4(5) .
C66 C67 C72 C63 -1.6(6) .
C68 C67 C72 C63 -179.9(4) .
C66 C67 C72 C71 175.7(4) .
C68 C67 C72 C71 -2.6(6) .
C70 C71 C72 C63 179.0(4) .
C70 C71 C72 C67 1.9(6) .
C63 C64 O7 Ni3 -149.5(2) .
C65 C64 O7 Ni3 31.2(4) .
O8 Ni3 O7 C64 156.3(3) .
N5 Ni3 O7 C64 -27.5(3) .
O7 Ni3 N5 C73 4.7(3) .
N6 Ni3 N5 C73 -177.5(3) .
O7 Ni3 N5 C77 -169.3(2) .
N6 Ni3 N5 C77 8.5(2) .
C77 N5 C73 C74 4.9(5) .
Ni3 N5 C73 C74 -168.7(3) .
C77 N5 C73 C65 -172.1(3) .
Ni3 N5 C73 C65 14.3(5) .
C66 C65 C73 N5 161.8(3) .
C64 C65 C73 N5 -16.9(5) .
C66 C65 C73 C74 -15.2(5) .
C64 C65 C73 C74 166.2(3) .
N5 C73 C74 C75 -3.8(6) .
C65 C73 C74 C75 173.2(4) .
C73 C74 C75 C76 0.6(6) .
C74 C75 C76 C77 1.3(6) .
C73 N5 C77 C76 -3.1(5) .
Ni3 N5 C77 C76 171.4(3) .
C73 N5 C77 C78 177.1(3) .
Ni3 N5 C77 C78 -8.4(4) .
C75 C76 C77 N5 -0.1(6) .
C75 C76 C77 C78 179.7(3) .
O8 Ni3 N6 C82 -5.7(3) .
N5 Ni3 N6 C82 178.1(3) .
O8 Ni3 N6 C78 169.6(2) .
N5 Ni3 N6 C78 -6.6(2) .
C82 N6 C78 C79 -1.7(5) .
Ni3 N6 C78 C79 -177.4(3) .
C82 N6 C78 C77 179.3(3) .
Ni3 N6 C78 C77 3.6(3) .
N5 C77 C78 N6 3.2(4) .
C76 C77 C78 N6 -176.6(3) .
N5 C77 C78 C79 -175.9(3) .
C76 C77 C78 C79 4.3(6) .
N6 C78 C79 C80 2.6(6) .
C77 C78 C79 C80 -178.4(3) .
C78 C79 C80 C81 -1.1(6) .
C79 C80 C81 C82 -1.2(6) .
C78 N6 C82 C81 -0.7(4) .
Ni3 N6 C82 C81 174.3(2) .
C78 N6 C82 C84 -178.8(3) .
Ni3 N6 C82 C84 -3.8(4) .
C80 C81 C82 N6 2.1(5) .
C80 C81 C82 C84 -179.8(3) .
O8 C83 C84 C82 -8.0(5) .
C88 C83 C84 C82 171.7(3) .
O8 C83 C84 C85 174.5(3) .
C88 C83 C84 C85 -5.7(4) .
N6 C82 C84 C83 12.2(5) .
C81 C82 C84 C83 -165.8(3) .
N6 C82 C84 C85 -170.3(3) .
C81 C82 C84 C85 11.6(5) .
C83 C84 C85 C86 3.4(5) .
C82 C84 C85 C86 -174.1(3) .
C84 C85 C86 C87 1.7(6) .
C84 C85 C86 C90 177.9(4) .
C85 C86 C87 C88 -4.4(5) .
C90 C86 C87 C88 179.4(3) .
C86 C87 C88 C83 1.9(5) .
C86 C87 C88 C89 -178.5(3) .
O8 C83 C88 C87 -176.9(3) .
C84 C83 C88 C87 3.4(4) .
O8 C83 C88 C89 3.5(4) .
C84 C83 C88 C89 -176.3(3) .
C84 C83 O8 Ni3 -5.2(4) .
C88 C83 O8 Ni3 175.1(2) .
O7 Ni3 O8 C83 -171.8(3) .
N6 Ni3 O8 C83 10.4(3) .
C87 C88 C89 O9 -2.7(5) .
C83 C88 C89 O9 176.9(3) .
C85 C86 C90 C92 -100.3(6) .
C87 C86 C90 C92 75.8(6) .
C85 C86 C90 C91 133.0(5) .
C87 C86 C90 C91 -51.0(6) .
C85 C86 C90 C93 16.1(7) .
C87 C86 C90 C93 -167.8(6) .
O10 C94 C95 C96 175.2(3) .
C99 C94 C95 C96 -6.4(4) .
O10 C94 C95 C105 -8.7(4) .
C99 C94 C95 C105 169.7(3) .
C94 C95 C96 C97 2.5(5) .
C105 C95 C96 C97 -173.7(3) .
C95 C96 C97 C98 2.4(5) .
C95 C96 C97 C101 174.8(3) .
C96 C97 C98 C99 -3.3(5) .
C101 C97 C98 C99 -175.5(3) .
C97 C98 C99 C94 -0.7(5) .
C97 C98 C99 C100 177.3(3) .
O10 C94 C99 C98 -175.9(3) .
C95 C94 C99 C98 5.6(4) .
O10 C94 C99 C100 6.1(4) .
C95 C94 C99 C100 -172.4(3) .
C95 C94 O10 Ni4 -14.2(4) .
C99 C94 O10 Ni4 167.43(19) .
O12 Ni4 O10 C94 -164.2(2) .
N7 Ni4 O10 C94 19.8(2) .
C98 C99 C100 O11 -0.5(5) .
C94 C99 C100 O11 177.5(3) .
C98 C97 C101 C104 -153.8(4) .
C96 C97 C101 C104 34.3(5) .
C98 C97 C101 C102 -33.5(5) .
C96 C97 C101 C102 154.6(4) .
C98 C97 C101 C103 87.3(5) .
C96 C97 C101 C103 -84.6(5) .
O10 Ni4 N7 C105 -8.4(2) .
N8 Ni4 N7 C105 175.5(2) .
O10 Ni4 N7 C109 163.89(19) .
N8 Ni4 N7 C109 -12.15(19) .
C109 N7 C105 C106 -2.5(4) .
Ni4 N7 C105 C106 169.2(2) .
C109 N7 C105 C95 179.8(2) .
Ni4 N7 C105 C95 -8.5(4) .
C96 C95 C105 N7 -164.0(3) .
C94 C95 C105 N7 19.8(4) .
C96 C95 C105 C106 18.3(4) .
C94 C95 C105 C106 -157.9(3) .
N7 C105 C106 C107 -0.2(4) .
C95 C105 C106 C107 177.5(3) .
C105 C106 C107 C108 2.4(5) .
C106 C107 C108 C109 -1.8(5) .
C105 N7 C109 C108 3.1(4) .
Ni4 N7 C109 C108 -169.9(2) .
C105 N7 C109 C110 -176.8(2) .
Ni4 N7 C109 C110 10.2(3) .
C107 C108 C109 N7 -0.9(5) .
C107 C108 C109 C110 179.0(3) .
O12 Ni4 N8 C114 9.6(3) .
N7 Ni4 N8 C114 -174.4(3) .
O12 Ni4 N8 C110 -164.3(2) .
N7 Ni4 N8 C110 11.7(2) .
C114 N8 C110 C111 -1.6(4) .
Ni4 N8 C110 C111 172.8(2) .
C114 N8 C110 C109 176.8(2) .
Ni4 N8 C110 C109 -8.8(3) .
N7 C109 C110 N8 -1.0(4) .
C108 C109 C110 N8 179.1(3) .
N7 C109 C110 C111 177.4(3) .
C108 C109 C110 C111 -2.5(5) .
N8 C110 C111 C112 -0.5(5) .
C109 C110 C111 C112 -178.8(3) .
C110 C111 C112 C113 0.9(5) .
C111 C112 C113 C114 0.9(5) .
C110 N8 C114 C113 3.3(4) .
Ni4 N8 C114 C113 -170.2(2) .
C110 N8 C114 C117 -174.4(3) .
Ni4 N8 C114 C117 12.1(4) .
C112 C113 C114 N8 -3.0(5) .
C112 C113 C114 C117 174.7(3) .
C124 C115 C116 O12 -177.8(3) .
C125 C115 C116 O12 6.3(4) .
C124 C115 C116 C117 0.3(4) .
C125 C115 C116 C117 -175.6(3) .
O12 C116 C117 C118 177.5(3) .
C115 C116 C117 C118 -0.6(4) .
O12 C116 C117 C114 -4.0(4) .
C115 C116 C117 C114 178.0(3) .
N8 C114 C117 C118 159.4(3) .
C113 C114 C117 C118 -18.2(4) .
N8 C114 C117 C116 -19.1(4) .
C113 C114 C117 C116 163.2(3) .
C116 C117 C118 C119 -0.1(5) .
C114 C117 C118 C119 -178.6(3) .
C117 C118 C119 C124 0.9(5) .
C117 C118 C119 C120 177.0(3) .
C124 C119 C120 C121 0.4(6) .
C118 C119 C120 C121 -175.7(4) .
C119 C120 C121 C122 -1.2(6) .
C120 C121 C122 C123 1.2(6) .
C121 C122 C123 C124 -0.4(6) .
C118 C119 C124 C115 -1.1(5) .
C120 C119 C124 C115 -177.2(3) .
C118 C119 C124 C123 176.6(3) .
C120 C119 C124 C123 0.5(5) .
C116 C115 C124 C119 0.5(4) .
C125 C115 C124 C119 176.2(3) .
C116 C115 C124 C123 -177.1(3) .
C125 C115 C124 C123 -1.4(5) .
C122 C123 C124 C119 -0.5(5) .
C122 C123 C124 C115 177.2(3) .
C115 C116 O12 Ni4 -148.4(2) .
C117 C116 O12 Ni4 33.6(4) .
O10 Ni4 O12 C116 151.3(2) .
N8 Ni4 O12 C116 -32.6(2) .
C116 C115 C125 C126 62.8(4) .
C124 C115 C125 C126 -113.0(3) .
C116 C115 C125 C134 -116.9(3) .
C124 C115 C125 C134 67.3(4) .
C134 C125 C126 O13 -176.5(3) .
C115 C125 C126 O13 3.8(4) .
C134 C125 C126 C127 1.1(4) .
C115 C125 C126 C127 -178.6(2) .
O13 C126 C127 C128 177.2(3) .
C125 C126 C127 C128 -0.4(4) .
O13 C126 C127 C135 -2.7(4) .
C125 C126 C127 C135 179.8(3) .
C126 C127 C128 C129 0.1(5) .
C135 C127 C128 C129 179.9(3) .
C127 C128 C129 C130 178.2(3) .
C127 C128 C129 C134 -0.5(5) .
C128 C129 C130 C131 -177.3(4) .
C134 C129 C130 C131 1.4(6) .
C129 C130 C131 C132 -1.9(7) .
C130 C131 C132 C133 1.3(7) .
C131 C132 C133 C134 -0.3(6) .
C126 C125 C134 C129 -1.6(5) .
C115 C125 C134 C129 178.2(3) .
C126 C125 C134 C133 -178.5(3) .
C115 C125 C134 C133 1.2(5) .
C128 C129 C134 C125 1.2(5) .
C130 C129 C134 C125 -177.5(3) .
C128 C129 C134 C133 178.4(3) .
C130 C129 C134 C133 -0.4(5) .
C132 C133 C134 C125 176.9(3) .
C132 C133 C134 C129 -0.1(5) .
C125 C126 O13 Ni5 -150.5(2) .
C127 C126 O13 Ni5 32.0(4) .
O14 Ni5 O13 C126 152.9(2) .
N9 Ni5 O13 C126 -31.4(2) .
O13 Ni5 N9 C135 9.0(2) .
N10 Ni5 N9 C135 -175.0(2) .
O13 Ni5 N9 C139 -164.39(19) .
N10 Ni5 N9 C139 11.60(19) .
C139 N9 C135 C136 3.1(4) .
Ni5 N9 C135 C136 -169.9(2) .
C139 N9 C135 C127 -174.7(2) .
Ni5 N9 C135 C127 12.3(4) .
C128 C127 C135 N9 160.8(3) .
C126 C127 C135 N9 -19.4(4) .
C128 C127 C135 C136 -17.1(4) .
C126 C127 C135 C136 162.8(3) .
N9 C135 C136 C137 -1.9(4) .
C127 C135 C136 C137 176.0(3) .
C135 C136 C137 C138 -1.1(5) .
C136 C137 C138 C139 2.6(5) .
C135 N9 C139 C138 -1.5(4) .
Ni5 N9 C139 C138 172.5(2) .
C135 N9 C139 C140 177.6(2) .
Ni5 N9 C139 C140 -8.4(3) .
C137 C138 C139 N9 -1.4(5) .
C137 C138 C139 C140 179.5(3) .
O14 Ni5 N10 C144 -8.0(2) .
N9 Ni5 N10 C144 176.4(3) .
O14 Ni5 N10 C140 163.2(2) .
N9 Ni5 N10 C140 -12.45(19) .
C144 N10 C140 C141 2.7(4) .
Ni5 N10 C140 C141 -169.3(2) .
C144 N10 C140 C139 -177.3(2) .
Ni5 N10 C140 C139 10.7(3) .
N9 C139 C140 N10 -1.6(4) .
C138 C139 C140 N10 177.6(3) .
N9 C139 C140 C141 178.5(3) .
C138 C139 C140 C141 -2.3(5) .
N10 C140 C141 C142 -0.9(5) .
C139 C140 C141 C142 179.1(3) .
C140 C141 C142 C143 -2.1(5) .
C141 C142 C143 C144 3.4(5) .
C140 N10 C144 C143 -1.4(4) .
Ni5 N10 C144 C143 169.2(2) .
C140 N10 C144 C146 -178.8(2) .
Ni5 N10 C144 C146 -8.3(4) .
C142 C143 C144 N10 -1.6(5) .
C142 C143 C144 C146 175.8(3) .
O14 C145 C146 C147 173.7(3) .
C150 C145 C146 C147 -7.2(4) .
O14 C145 C146 C144 -11.8(4) .
C150 C145 C146 C144 167.3(3) .
N10 C144 C146 C147 -165.1(3) .
C143 C144 C146 C147 17.6(4) .
N10 C144 C146 C145 20.6(4) .
C143 C144 C146 C145 -156.8(3) .
C145 C146 C147 C148 3.4(4) .
C144 C146 C147 C148 -171.1(3) .
C146 C147 C148 C149 2.3(5) .
C146 C147 C148 C152 177.5(3) .
C147 C148 C149 C150 -4.1(5) .
C152 C148 C149 C150 -179.4(3) .
C148 C149 C150 C145 0.1(5) .
C148 C149 C150 C151 178.7(3) .
O14 C145 C150 C149 -175.2(3) .
C146 C145 C150 C149 5.7(4) .
O14 C145 C150 C151 6.2(4) .
C146 C145 C150 C151 -173.0(3) .
C150 C145 O14 Ni5 171.20(19) .
C146 C145 O14 Ni5 -9.7(4) .
O13 Ni5 O14 C145 -167.0(2) .
N10 Ni5 O14 C145 17.1(2) .
C149 C150 C151 O15 -5.0(5) .
C145 C150 C151 O15 173.7(3) .
C147 C148 C152 C155 -86.9(5) .
C149 C148 C152 C155 88.1(5) .
C147 C148 C152 C153 34.6(5) .
C149 C148 C152 C153 -150.4(4) .
C147 C148 C152 C154 151.2(4) .
C149 C148 C152 C154 -33.8(5) .
O16 C156 C157 C158 176.2(3) .
C161 C156 C157 C158 -3.7(4) .
O16 C156 C157 C167 -6.2(4) .
C161 C156 C157 C167 173.9(3) .
C156 C157 C158 C159 1.5(5) .
C167 C157 C158 C159 -176.2(3) .
C157 C158 C159 C160 1.6(5) .
C157 C158 C159 C163 179.7(3) .
C158 C159 C160 C161 -2.4(5) .
C163 C159 C160 C161 179.6(3) .
C159 C160 C161 C156 0.0(5) .
C159 C160 C161 C162 179.7(3) .
O16 C156 C161 C160 -176.8(3) .
C157 C156 C161 C160 3.1(4) .
O16 C156 C161 C162 3.5(4) .
C157 C156 C161 C162 -176.6(3) .
C157 C156 O16 Ni6 -6.6(4) .
C161 C156 O16 Ni6 173.35(19) .
O18 Ni6 O16 C156 -168.7(2) .
N11 Ni6 O16 C156 12.5(2) .
C160 C161 C162 O17 -0.9(5) .
C156 C161 C162 O17 178.8(3) .
C160 C159 C163 C165 103.7(5) .
C158 C159 C163 C165 -74.2(5) .
C160 C159 C163 C166 -130.0(4) .
C158 C159 C163 C166 52.1(5) .
C160 C159 C163 C164 -13.8(5) .
C158 C159 C163 C164 168.3(4) .
O16 Ni6 N11 C167 -9.9(2) .
N12 Ni6 N11 C167 174.7(2) .
O16 Ni6 N11 C171 169.08(19) .
N12 Ni6 N11 C171 -6.30(19) .
C171 N11 C167 C168 0.7(4) .
Ni6 N11 C167 C168 179.6(2) .
C171 N11 C167 C157 -177.3(3) .
Ni6 N11 C167 C157 1.6(4) .
C158 C157 C167 N11 -174.0(3) .
C156 C157 C167 N11 8.4(4) .
C158 C157 C167 C168 8.1(4) .
C156 C157 C167 C168 -169.5(3) .
N11 C167 C168 C169 0.4(5) .
C157 C167 C168 C169 178.4(3) .
C167 C168 C169 C170 -0.8(6) .
C168 C169 C170 C171 0.1(6) .
C167 N11 C171 C170 -1.4(4) .
Ni6 N11 C171 C170 179.5(3) .
C167 N11 C171 C172 -179.0(2) .
Ni6 N11 C171 C172 1.9(3) .
C169 C170 C171 N11 1.0(5) .
C169 C170 C171 C172 178.3(3) .
O18 Ni6 N12 C176 3.6(2) .
N11 Ni6 N12 C176 -177.6(2) .
O18 Ni6 N12 C172 -169.27(19) .
N11 Ni6 N12 C172 9.54(19) .
C176 N12 C172 C173 -3.5(4) .
Ni6 N12 C172 C173 169.9(2) .
C176 N12 C172 C171 175.8(2) .
Ni6 N12 C172 C171 -10.7(3) .
N11 C171 C172 N12 5.9(4) .
C170 C171 C172 N12 -171.6(3) .
N11 C171 C172 C173 -174.7(3) .
C170 C171 C172 C173 7.8(5) .
N12 C172 C173 C174 0.4(5) .
C171 C172 C173 C174 -178.9(3) .
C172 C173 C174 C175 2.2(5) .
C173 C174 C175 C176 -1.8(5) .
C172 N12 C176 C175 3.9(4) .
Ni6 N12 C176 C175 -168.3(2) .
C172 N12 C176 C179 -171.8(2) .
Ni6 N12 C176 C179 16.0(4) .
C174 C175 C176 N12 -1.3(4) .
C174 C175 C176 C179 174.4(3) .
C186 C177 C178 O18 -174.2(3) .
C177 C177 C178 O18 12.9(4) 2_656
C186 C177 C178 C179 6.0(4) .
C177 C177 C178 C179 -166.8(3) 2_656
O18 C178 C179 C180 173.4(3) .
C177 C178 C179 C180 -6.9(4) .
O18 C178 C179 C176 -10.6(4) .
C177 C178 C179 C176 169.1(3) .
N12 C176 C179 C180 160.3(3) .
C175 C176 C179 C180 -15.3(4) .
N12 C176 C179 C178 -15.6(4) .
C175 C176 C179 C178 168.7(3) .
C178 C179 C180 C181 2.7(4) .
C176 C179 C180 C181 -173.3(3) .
C179 C180 C181 C182 179.2(3) .
C179 C180 C181 C186 2.4(5) .
C180 C181 C182 C183 -177.7(3) .
C186 C181 C182 C183 -0.9(5) .
C181 C182 C183 C184 2.8(6) .
C182 C183 C184 C185 -2.2(6) .
C183 C184 C185 C186 -0.4(5) .
C178 C177 C186 C185 -179.4(3) .
C177 C177 C186 C185 -7.3(5) 2_656
C178 C177 C186 C181 -0.9(4) .
C177 C177 C186 C181 171.2(3) 2_656
C184 C185 C186 C177 -179.2(3) .
C184 C185 C186 C181 2.2(5) .
C180 C181 C186 C177 -3.4(4) .
C182 C181 C186 C177 179.8(3) .
C180 C181 C186 C185 175.3(3) .
C182 C181 C186 C185 -1.6(4) .
C177 C178 O18 Ni6 -142.4(2) .
C179 C178 O18 Ni6 37.3(4) .
O16 Ni6 O18 C178 154.2(2) .
N12 Ni6 O18 C178 -30.4(2) .
O19 C187 N13 C189 -176.0(8) .
O19 C187 N13 C188 -5.7(11) .
O20 C190 N14 C191 -2.6(10) .
O20 C190 N14 C192 173.0(6) .
O21 C193 N15 C195 -178.6(7) .
O21 C193 N15 C194 -0.4(11) .
O22 C196 N16 C197 0(3) .
O22 C196 N16 C198 171.7(19) .
O23 C199 N17 C200 -1(3) .
O23 C199 N17 C201 174(2) .
O24 C202 N18 C203 -0.6(17) .
O24 C202 N18 C204 178.9(11) .
O25 C205 N19 C207 172(2) .
O25 C205 N19 C206 -2(3) .
O26 C208 N20 C210 171.6(11) .
O26 C208 N20 C209 1.7(17) .
O27 C211 N21 C213 -174.3(15) .
O27 C211 N21 C212 -0.4(19) .
O28 C214 N22 C216 175.2(10) .
O28 C214 N22 C215 5.3(14) .
O29 C217 N23 C218 -1(3) .
O29 C217 N23 C219 -159.5(17) .
O30 C220 N24 C222 -173.0(7) .
O30 C220 N24 C221 -2.1(12) .
O31 C223 N25 C224 -2(2) .
O31 C223 N25 C225 -175.6(16) .
O32 C226 N26 C228 179.98(12) .
O32 C226 N26 C227 0.00(10) .
O33 C229 N27 C230 167(3) .
O33 C229 N27 C231 1(3) .
O34 C232 N28 C233 0.01(10) .
O34 C232 N28 C234 -179.96(9) .
O35 C235 N29 C236 -0.00(13) .
O35 C235 N29 C237 179.96(10) .
O36 C238 N30 C240 -179.98(11) .
O36 C238 N30 C239 -0.00(10) .
O37 C241 N31 C243 179.99(11) .
O37 C241 N31 C242 0.00(10) .
C245 C246 O38 C247 -73.4(16) .
C244 C246 O38 C247 -178.2(14) .
C246 O38 C247 C249 -100.5(15) .
C246 O38 C247 C248 144.6(13) .
C252 C250 O39 C253 -122(2) .
C251 C250 O39 C253 119(2) .
C250 O39 C253 C255 173(3) .
C250 O39 C253 C254 -69(3) .
