#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215440.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_7215440
loop_
_publ_author_name
'Wu, Hua'
'Liu, Bo'
'Yang, Jin'
'Liu, Hai-Yan'
'Ma, Jian-Fang'
_publ_section_title
;
 A new type of entangled motif: from 2D polyrotaxane layers to a 3D
 polythreaded framework
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3661
_journal_paper_doi               10.1039/c1ce05379e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C70 H60.50 N14 Ni2 O13.25'
_chemical_formula_sum            'C70 H60.5 N14 Ni2 O13.25'
_chemical_formula_weight         1427.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.783(4)
_cell_angle_beta                 91.032(4)
_cell_angle_gamma                101.706(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4787(4)
_cell_length_b                   15.7475(6)
_cell_length_c                   17.5342(9)
_cell_measurement_reflns_used    12148
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      4.3
_cell_volume                     3360.0(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22875
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1481
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         12148
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0581
_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)+(0.0846P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                6338
_reflns_number_total             12148
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1ce05379e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'C70 H60.50 N14 Ni2 O13.25'
_cod_database_code               7215440
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.09169(4) 0.32824(3) 0.53326(3) 0.03688(18) Uani 1 1 d .
Ni2 Ni -0.06649(4) 1.21510(3) 0.91758(3) 0.03533(17) Uani 1 1 d D
C1 C 0.3850(3) 0.2594(3) 0.6163(4) 0.0502(14) Uani 1 1 d .
C2 C 0.3851(4) 0.2816(5) 0.6900(4) 0.0821(19) Uani 1 1 d .
H2 H 0.3227 0.2953 0.7117 0.099 Uiso 1 1 calc R
C3 C 0.4742(4) 0.2844(4) 0.7338(4) 0.0797(19) Uani 1 1 d .
H3 H 0.4713 0.2985 0.7862 0.096 Uiso 1 1 calc R
C4 C 0.5706(3) 0.2674(3) 0.7051(3) 0.0469(12) Uani 1 1 d .
C5 C 0.5753(4) 0.2458(3) 0.6292(3) 0.0568(14) Uani 1 1 d .
H5 H 0.6391 0.2342 0.6081 0.068 Uiso 1 1 calc R
C6 C 0.4804(5) 0.2414(3) 0.5830(3) 0.0704(16) Uani 1 1 d .
H6 H 0.4810 0.2267 0.5305 0.084 Uiso 1 1 calc R
C7 C 0.2839(5) 0.2557(4) 0.5630(4) 0.0753(17) Uani 1 1 d .
C8 C 0.6711(3) 0.2732(3) 0.7561(3) 0.0482(12) Uani 1 1 d .
C9 C -0.0865(3) 1.2650(3) 1.1637(3) 0.0424(11) Uani 1 1 d .
C10 C -0.0050(4) 1.2278(3) 1.1891(3) 0.0560(14) Uani 1 1 d .
H10 H 0.0251 1.1911 1.1554 0.067 Uiso 1 1 calc R
C11 C 0.0334(4) 1.2435(3) 1.2636(3) 0.0576(14) Uani 1 1 d .
H11 H 0.0898 1.2179 1.2797 0.069 Uiso 1 1 calc R
C12 C -0.0107(3) 1.2968(3) 1.3149(3) 0.0444(12) Uani 1 1 d .
C13 C -0.0942(4) 1.3337(3) 1.2892(3) 0.0533(13) Uani 1 1 d .
H13 H -0.1248 1.3702 1.3228 0.064 Uiso 1 1 calc R
C14 C -0.1326(4) 1.3174(3) 1.2151(3) 0.0566(13) Uani 1 1 d .
H14 H -0.1902 1.3417 1.1989 0.068 Uiso 1 1 calc R
C15 C 0.0325(3) 1.3162(3) 1.3958(3) 0.0426(12) Uani 1 1 d .
C16 C -0.1239(4) 1.2546(3) 1.0817(3) 0.0471(12) Uani 1 1 d .
C17 C 0.3795(3) 0.9543(3) 0.7235(3) 0.0502(13) Uani 1 1 d .
C18 C 0.3303(4) 0.9079(3) 0.7805(4) 0.0692(17) Uani 1 1 d .
H18 H 0.3440 0.8529 0.7866 0.083 Uiso 1 1 calc R
C19 C 0.2606(4) 0.9416(3) 0.8290(3) 0.0628(15) Uani 1 1 d .
H19 H 0.2267 0.9087 0.8669 0.075 Uiso 1 1 calc R
C20 C 0.2408(3) 1.0229(3) 0.8221(3) 0.0479(12) Uani 1 1 d .
C21 C 0.2914(4) 1.0708(3) 0.7659(4) 0.0684(16) Uani 1 1 d .
H21 H 0.2792 1.1265 0.7613 0.082 Uiso 1 1 calc R
C22 C 0.3597(4) 1.0372(3) 0.7164(3) 0.0651(16) Uani 1 1 d .
H22 H 0.3927 1.0699 0.6782 0.078 Uiso 1 1 calc R
C23 C 0.1024(4) 1.1101(3) 0.8562(3) 0.0506(12) Uani 1 1 d .
H23 H 0.0960 1.1287 0.8077 0.061 Uiso 1 1 calc R
C24 C 0.1310(8) 1.0255(7) 0.9423(6) 0.055(3) Uiso 0.50 1 d P
C24' C 0.1813(11) 1.0702(9) 0.9492(9) 0.083(4) Uiso 0.50 1 d P
C25 C 0.0555(8) 1.0728(7) 0.9666(6) 0.051(3) Uiso 0.50 1 d P
C25' C 0.1046(10) 1.1157(9) 0.9751(8) 0.074(3) Uiso 0.50 1 d P
C26 C 0.4113(3) 0.8305(3) 0.6386(3) 0.0432(12) Uani 1 1 d .
C27 C 0.3075(4) 0.8025(3) 0.6050(3) 0.0565(14) Uani 1 1 d .
H27 H 0.2596 0.8407 0.6052 0.068 Uiso 1 1 calc R
C28 C 0.2742(3) 0.7180(3) 0.5710(3) 0.0497(13) Uani 1 1 d .
H28 H 0.2056 0.7003 0.5465 0.060 Uiso 1 1 calc R
C29 C 0.3436(3) 0.6614(2) 0.5739(3) 0.0409(11) Uani 1 1 d .
C30 C 0.4466(3) 0.6881(3) 0.6076(3) 0.0512(13) Uani 1 1 d .
H30 H 0.4934 0.6492 0.6088 0.061 Uiso 1 1 calc R
C31 C 0.4805(3) 0.7724(3) 0.6395(3) 0.0527(14) Uani 1 1 d .
H31 H 0.5505 0.7903 0.6618 0.063 Uiso 1 1 calc R
C32 C 0.3680(4) 0.5252(3) 0.4967(4) 0.0677(17) Uani 1 1 d .
H32 H 0.4374 0.5446 0.4784 0.081 Uiso 1 1 calc R
C33 C 0.3073(4) 0.4450(3) 0.4848(3) 0.0647(16) Uani 1 1 d .
H33 H 0.3287 0.3987 0.4571 0.078 Uiso 1 1 calc R
C34 C 0.2132(3) 0.5191(3) 0.5506(3) 0.0464(12) Uani 1 1 d .
H34 H 0.1558 0.5358 0.5770 0.056 Uiso 1 1 calc R
C35 C 0.5450(3) 0.9676(3) 0.6457(3) 0.0412(12) Uani 1 1 d .
C36 C 0.5700(3) 0.9566(3) 0.5700(3) 0.0494(13) Uani 1 1 d .
H36 H 0.5221 0.9171 0.5365 0.059 Uiso 1 1 calc R
C37 C 0.6657(4) 1.0036(3) 0.5429(3) 0.0500(12) Uani 1 1 d .
H37 H 0.6811 0.9967 0.4913 0.060 Uiso 1 1 calc R
C38 C 0.7378(3) 1.0604(3) 0.5928(3) 0.0401(11) Uani 1 1 d .
C39 C 0.7146(3) 1.0711(3) 0.6689(3) 0.0465(12) Uani 1 1 d .
H39 H 0.7644 1.1087 0.7026 0.056 Uiso 1 1 calc R
C40 C 0.6169(3) 1.0258(3) 0.6958(3) 0.0455(12) Uani 1 1 d .
H40 H 0.6001 1.0345 0.7469 0.055 Uiso 1 1 calc R
C41 C 0.9002(4) 1.0713(3) 0.5106(4) 0.0707(18) Uani 1 1 d .
H41 H 0.8873 1.0140 0.4891 0.085 Uiso 1 1 calc R
C42 C 0.9828(4) 1.1359(3) 0.4962(4) 0.0681(17) Uani 1 1 d .
H42 H 1.0372 1.1306 0.4616 0.082 Uiso 1 1 calc R
C43 C 0.8860(3) 1.1906(2) 0.5783(3) 0.0358(10) Uani 1 1 d .
H43 H 0.8593 1.2298 0.6117 0.043 Uiso 1 1 calc R
C44 C -0.3150(4) 0.5703(3) 0.7926(4) 0.0622(16) Uani 1 1 d .
C45 C -0.3331(4) 0.5136(3) 0.7288(4) 0.0718(17) Uani 1 1 d .
H45 H -0.4013 0.5014 0.7035 0.086 Uiso 1 1 calc R
C46 C -0.2508(4) 0.4738(3) 0.7012(4) 0.0661(16) Uani 1 1 d .
H46 H -0.2640 0.4356 0.6570 0.079 Uiso 1 1 calc R
C47 C -0.1514(3) 0.4897(2) 0.7376(3) 0.0420(12) Uani 1 1 d .
C48 C -0.1305(4) 0.5456(3) 0.8030(3) 0.0654(16) Uani 1 1 d .
H48 H -0.0621 0.5561 0.8281 0.078 Uiso 1 1 calc R
C49 C -0.2116(4) 0.5861(3) 0.8314(4) 0.0729(17) Uani 1 1 d .
H49 H -0.1983 0.6237 0.8758 0.088 Uiso 1 1 calc R
C50 C 0.0138(4) 0.4258(3) 0.7506(3) 0.0603(14) Uani 1 1 d .
H50 H 0.0248 0.4345 0.8035 0.072 Uiso 1 1 calc R
C51 C 0.0746(4) 0.3884(3) 0.7015(3) 0.0547(13) Uani 1 1 d .
H51 H 0.1355 0.3667 0.7154 0.066 Uiso 1 1 calc R
C52 C -0.0504(3) 0.4234(3) 0.6357(3) 0.0412(11) Uani 1 1 d .
H52 H -0.0943 0.4312 0.5945 0.049 Uiso 1 1 calc R
C53 C -0.4959(4) 0.5631(3) 0.8488(4) 0.0634(17) Uani 1 1 d .
C54 C -0.4967(4) 0.4839(3) 0.8778(4) 0.0733(18) Uani 1 1 d .
H54 H -0.4325 0.4627 0.8809 0.088 Uiso 1 1 calc R
C55 C -0.5941(4) 0.4367(3) 0.9021(4) 0.0737(17) Uani 1 1 d .
H55 H -0.5960 0.3828 0.9206 0.088 Uiso 1 1 calc R
C56 C -0.6874(3) 0.4692(3) 0.8990(3) 0.0537(14) Uani 1 1 d .
C57 C -0.6822(5) 0.5467(4) 0.8758(5) 0.116(3) Uani 1 1 d .
H57 H -0.7442 0.5709 0.8773 0.140 Uiso 1 1 calc R
C58 C -0.5869(5) 0.5930(4) 0.8491(6) 0.132(4) Uani 1 1 d .
H58 H -0.5868 0.6468 0.8309 0.158 Uiso 1 1 calc R
C59 C -0.8437(3) 0.3419(3) 0.9032(3) 0.0457(12) Uani 1 1 d .
H59 H -0.8169 0.3030 0.8696 0.055 Uiso 1 1 calc R
C60 C -0.9469(4) 0.3981(3) 0.9790(3) 0.0632(16) Uani 1 1 d .
H60 H -1.0068 0.4048 1.0081 0.076 Uiso 1 1 calc R
C61 C -0.8549(4) 0.4598(3) 0.9749(4) 0.0702(18) Uani 1 1 d .
H61 H -0.8398 0.5155 1.0002 0.084 Uiso 1 1 calc R
C62 C -0.3722(4) 0.7049(3) 0.8396(4) 0.0660(17) Uani 1 1 d .
C63 C -0.4041(6) 0.7434(4) 0.9063(5) 0.128(4) Uani 1 1 d .
H63 H -0.4423 0.7086 0.9413 0.154 Uiso 1 1 calc R
C64 C -0.3809(6) 0.8310(4) 0.9220(5) 0.121(3) Uani 1 1 d .
H64 H -0.4032 0.8558 0.9675 0.146 Uiso 1 1 calc R
C65 C -0.3243(4) 0.8835(3) 0.8708(3) 0.0536(14) Uani 1 1 d .
C66 C -0.2890(4) 0.8457(3) 0.8061(3) 0.0541(13) Uani 1 1 d .
H66 H -0.2487 0.8801 0.7718 0.065 Uiso 1 1 calc R
C67 C -0.3125(4) 0.7570(3) 0.7915(3) 0.0580(14) Uani 1 1 d .
H67 H -0.2869 0.7320 0.7474 0.070 Uiso 1 1 calc R
C68 C -0.3610(4) 1.0256(3) 0.9263(4) 0.0720(18) Uani 1 1 d .
H68 H -0.4323 1.0068 0.9415 0.086 Uiso 1 1 calc R
C69 C -0.3013(4) 1.1072(3) 0.9370(3) 0.0671(17) Uani 1 1 d .
H69 H -0.3249 1.1547 0.9611 0.080 Uiso 1 1 calc R
C70 C -0.2013(3) 1.0296(3) 0.8788(3) 0.0430(11) Uani 1 1 d .
H70 H -0.1427 1.0121 0.8545 0.052 Uiso 1 1 calc R
N1 N -0.3974(3) 0.6127(2) 0.8221(3) 0.0809(17) Uani 1 1 d .
N2 N -0.7885(3) 0.4237(2) 0.9260(3) 0.0524(11) Uani 1 1 d .
N3 N -0.9391(3) 0.3246(2) 0.9342(2) 0.0425(9) Uani 1 1 d .
N4 N -0.0669(3) 0.4486(2) 0.7089(2) 0.0383(9) Uani 1 1 d .
N5 N 0.0354(3) 0.3865(2) 0.6289(2) 0.0373(9) Uani 1 1 d .
N6 N -0.2979(3) 0.9758(2) 0.8893(2) 0.0488(10) Uani 1 1 d .
N7 N -0.2007(3) 1.1095(2) 0.9070(2) 0.0413(9) Uani 1 1 d .
N8 N 0.4473(3) 0.9174(2) 0.6717(3) 0.0561(12) Uani 1 1 d .
N9 N 0.1684(3) 1.0583(2) 0.8719(2) 0.0489(10) Uani 1 1 d .
N10 N 0.0465(3) 1.1336(2) 0.9131(2) 0.0421(9) Uani 1 1 d .
N11 N 0.8381(3) 1.1066(2) 0.5639(2) 0.0469(10) Uani 1 1 d .
N12 N 0.9759(3) 1.2110(2) 0.5395(2) 0.0473(10) Uani 1 1 d .
N13 N 0.3090(2) 0.5735(2) 0.5408(2) 0.0439(10) Uani 1 1 d .
N14 N 0.2094(3) 0.4405(2) 0.5191(2) 0.0408(9) Uani 1 1 d .
O1 O 0.2064(2) 0.2827(2) 0.59378(19) 0.0490(8) Uani 1 1 d .
O2 O 0.2919(4) 0.2291(5) 0.4960(3) 0.160(3) Uani 1 1 d .
O1W O -0.0715(2) 1.2162(2) 0.79760(19) 0.0515(8) Uani 1 1 d D
O3 O 0.6582(3) 0.2796(4) 0.8261(3) 0.1120(19) Uani 1 1 d .
O2W O -0.1695(2) 1.3038(2) 0.9187(2) 0.0499(8) Uani 1 1 d D
O4 O 0.7594(2) 0.27126(19) 0.72635(19) 0.0503(8) Uani 1 1 d .
O5 O -0.0120(2) 1.36179(19) 1.44341(18) 0.0464(8) Uani 1 1 d .
O6 O 0.1118(2) 1.28370(18) 1.41755(18) 0.0442(8) Uani 1 1 d .
O7 O -0.0727(2) 1.21271(18) 1.03540(18) 0.0445(8) Uani 1 1 d .
O8 O -0.2007(3) 1.2896(3) 1.0631(2) 0.0821(12) Uani 1 1 d .
O3W O 0.1981(3) 0.1368(3) 0.3680(2) 0.0871(12) Uani 1 1 d .
O4W O 0.0833(4) 1.1711(3) 0.6942(3) 0.1063(15) Uani 1 1 d .
O5W O 0.0169(6) 0.0149(5) 0.3060(5) 0.096(3) Uani 0.50 1 d P
O6W O 0.4820(9) 0.2148(8) 0.9047(7) 0.134(4) Uani 0.50 1 d PDU
O7W O 0.3136(13) 0.2533(12) 0.8368(11) 0.106(6) Uani 0.25 1 d PDU
H2WB H -0.198(6) 1.298(6) 0.963(2) 0.159 Uiso 1 1 d D
H1WA H -0.019(4) 1.216(5) 0.769(3) 0.159 Uiso 1 1 d D
H2WA H -0.224(4) 1.304(6) 0.889(3) 0.159 Uiso 1 1 d D
H1WB H -0.112(5) 1.244(5) 0.7752(15) 0.159 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ni1 N5 93.60(14) . .
O1 Ni1 N14 88.96(13) . .
N5 Ni1 N14 91.67(13) . .
O1 Ni1 N12 91.40(13) . 1_445
N5 Ni1 N12 92.54(13) . 1_445
N14 Ni1 N12 175.74(14) . 1_445
O1 Ni1 O6 104.14(12) . 1_544
N5 Ni1 O6 162.26(13) . 1_544
N14 Ni1 O6 88.83(12) . 1_544
N12 Ni1 O6 86.97(13) 1_445 1_544
O1 Ni1 O5 165.21(12) . 1_544
N5 Ni1 O5 101.17(13) . 1_544
N14 Ni1 O5 89.87(13) . 1_544
N12 Ni1 O5 88.70(13) 1_445 1_544
O6 Ni1 O5 61.09(11) 1_544 1_544
O1 Ni1 C15 134.77(14) . 1_544
N5 Ni1 C15 131.60(15) . 1_544
N14 Ni1 C15 90.97(14) . 1_544
N12 Ni1 C15 85.77(15) 1_445 1_544
O6 Ni1 C15 30.66(12) 1_544 1_544
O5 Ni1 C15 30.51(12) 1_544 1_544
O7 Ni2 O2W 91.26(13) . .
O7 Ni2 N10 90.84(14) . .
O2W Ni2 N10 175.44(13) . .
O7 Ni2 N3 88.71(13) . 1_665
O2W Ni2 N3 85.52(13) . 1_665
N10 Ni2 N3 90.49(13) . 1_665
O7 Ni2 N7 88.46(13) . .
O2W Ni2 N7 91.50(13) . .
N10 Ni2 N7 92.60(13) . .
N3 Ni2 N7 175.84(14) 1_665 .
O7 Ni2 O1W 176.21(11) . .
O2W Ni2 O1W 86.26(13) . .
N10 Ni2 O1W 91.84(14) . .
N3 Ni2 O1W 93.95(14) 1_665 .
N7 Ni2 O1W 88.74(14) . .
C2 C1 C6 119.9(5) . .
C2 C1 C7 122.1(5) . .
C6 C1 C7 117.9(6) . .
C1 C2 C3 120.2(6) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C2 C3 C4 123.1(6) . .
C2 C3 H3 118.5 . .
C4 C3 H3 118.5 . .
C5 C4 C3 118.9(5) . .
C5 C4 C8 119.3(4) . .
C3 C4 C8 121.8(5) . .
C4 C5 C6 118.1(5) . .
C4 C5 H5 121.0 . .
C6 C5 H5 121.0 . .
C1 C6 C5 119.8(5) . .
C1 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
O2 C7 O1 128.9(6) . .
O2 C7 C1 115.9(6) . .
O1 C7 C1 115.2(5) . .
O4 C8 O3 124.4(4) . .
O4 C8 C4 119.0(5) . .
O3 C8 C4 116.7(4) . .
C10 C9 C14 118.8(5) . .
C10 C9 C16 122.0(4) . .
C14 C9 C16 119.1(4) . .
C9 C10 C11 121.0(4) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C10 C11 C12 120.6(5) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C13 118.2(5) . .
C11 C12 C15 121.1(5) . .
C13 C12 C15 120.7(4) . .
C14 C13 C12 120.9(4) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C9 120.5(5) . .
C13 C14 H14 119.8 . .
C9 C14 H14 119.8 . .
O5 C15 O6 119.8(4) . .
O5 C15 C12 120.6(4) . .
O6 C15 C12 119.5(4) . .
O5 C15 Ni1 61.4(2) . 1_566
O6 C15 Ni1 58.7(2) . 1_566
C12 C15 Ni1 172.3(3) . 1_566
O8 C16 O7 124.7(5) . .
O8 C16 C9 118.2(4) . .
O7 C16 C9 117.1(4) . .
C18 C17 C22 118.7(4) . .
C18 C17 N8 120.3(4) . .
C22 C17 N8 121.0(4) . .
C17 C18 C19 120.8(5) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C20 C19 C18 120.6(5) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C21 119.1(4) . .
C19 C20 N9 121.1(4) . .
C21 C20 N9 119.8(4) . .
C20 C21 C22 120.7(5) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C21 C22 C17 120.0(5) . .
C21 C22 H22 120.0 . .
C17 C22 H22 120.0 . .
N10 C23 N9 115.3(5) . .
N10 C23 H23 122.3 . .
N9 C23 H23 122.3 . .
C24' C24 C25 90.6(14) . .
C24' C24 N9 67.8(13) . .
C25 C24 N9 105.4(8) . .
C24' C24 C25' 59.6(12) . .
C25 C24 C25' 30.9(5) . .
N9 C24 C25' 93.1(8) . .
C24 C24' N9 77.1(14) . .
C24 C24' C25' 88.3(14) . .
N9 C24' C25' 107.0(11) . .
C24 C24' C25 58.0(11) . .
N9 C24' C25 96.7(9) . .
C25' C24' C25 30.4(6) . .
C25' C25 C24 89.5(13) . .
C25' C25 N10 70.5(12) . .
C24 C25 N10 109.0(8) . .
C25' C25 C24' 58.1(12) . .
C24 C25 C24' 31.5(6) . .
N10 C25 C24' 94.7(8) . .
C25 C25' C24' 91.6(14) . .
C25 C25' N10 75.5(13) . .
C24' C25' N10 108.7(11) . .
C25 C25' C24 59.6(11) . .
C24' C25' C24 32.0(6) . .
N10 C25' C24 99.4(9) . .
C31 C26 C27 118.9(4) . .
C31 C26 N8 119.9(4) . .
C27 C26 N8 121.2(4) . .
C26 C27 C28 120.7(4) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C29 C28 C27 119.1(4) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C28 C29 C30 120.7(4) . .
C28 C29 N13 119.6(4) . .
C30 C29 N13 119.7(4) . .
C29 C30 C31 120.1(4) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C30 C31 C26 120.4(4) . .
C30 C31 H31 119.8 . .
C26 C31 H31 119.8 . .
C33 C32 N13 107.0(4) . .
C33 C32 H32 126.5 . .
N13 C32 H32 126.5 . .
C32 C33 N14 110.4(4) . .
C32 C33 H33 124.8 . .
N14 C33 H33 124.8 . .
N14 C34 N13 112.8(4) . .
N14 C34 H34 123.6 . .
N13 C34 H34 123.6 . .
C36 C35 C40 119.6(4) . .
C36 C35 N8 119.4(4) . .
C40 C35 N8 121.0(4) . .
C35 C36 C37 120.9(4) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C38 C37 C36 119.6(5) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C39 C38 C37 120.2(4) . .
C39 C38 N11 121.2(4) . .
C37 C38 N11 118.6(4) . .
C38 C39 C40 120.3(4) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
C35 C40 C39 119.5(4) . .
C35 C40 H40 120.3 . .
C39 C40 H40 120.3 . .
C42 C41 N11 106.2(4) . .
C42 C41 H41 126.9 . .
N11 C41 H41 126.9 . .
C41 C42 N12 110.4(4) . .
C41 C42 H42 124.8 . .
N12 C42 H42 124.8 . .
N12 C43 N11 111.7(4) . .
N12 C43 H43 124.1 . .
N11 C43 H43 124.1 . .
C45 C44 C49 118.9(5) . .
C45 C44 N1 121.8(5) . .
C49 C44 N1 119.2(5) . .
C44 C45 C46 120.5(5) . .
C44 C45 H45 119.8 . .
C46 C45 H45 119.8 . .
C47 C46 C45 120.7(5) . .
C47 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
C46 C47 C48 120.5(4) . .
C46 C47 N4 120.6(4) . .
C48 C47 N4 118.9(4) . .
C47 C48 C49 119.5(5) . .
C47 C48 H48 120.2 . .
C49 C48 H48 120.2 . .
C48 C49 C44 119.8(5) . .
C48 C49 H49 120.1 . .
C44 C49 H49 120.1 . .
C51 C50 N4 107.3(5) . .
C51 C50 H50 126.4 . .
N4 C50 H50 126.4 . .
C50 C51 N5 110.5(4) . .
C50 C51 H51 124.7 . .
N5 C51 H51 124.7 . .
N5 C52 N4 112.2(4) . .
N5 C52 H52 123.9 . .
N4 C52 H52 123.9 . .
C58 C53 C54 118.6(5) . .
C58 C53 N1 120.8(5) . .
C54 C53 N1 120.6(4) . .
C53 C54 C55 119.2(5) . .
C53 C54 H54 120.4 . .
C55 C54 H54 120.4 . .
C56 C55 C54 120.1(5) . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C57 C56 C55 119.1(5) . .
C57 C56 N2 119.1(4) . .
C55 C56 N2 121.7(4) . .
C56 C57 C58 121.4(6) . .
C56 C57 H57 119.3 . .
C58 C57 H57 119.3 . .
C53 C58 C57 121.5(6) . .
C53 C58 H58 119.2 . .
C57 C58 H58 119.2 . .
N3 C59 N2 111.7(4) . .
N3 C59 H59 124.2 . .
N2 C59 H59 124.2 . .
C61 C60 N3 110.1(4) . .
C61 C60 H60 125.0 . .
N3 C60 H60 125.0 . .
C60 C61 N2 106.1(4) . .
C60 C61 H61 126.9 . .
N2 C61 H61 126.9 . .
C67 C62 C63 117.9(4) . .
C67 C62 N1 120.4(5) . .
C63 C62 N1 121.7(5) . .
C64 C63 C62 121.3(6) . .
C64 C63 H63 119.4 . .
C62 C63 H63 119.4 . .
C63 C64 C65 120.1(6) . .
C63 C64 H64 119.9 . .
C65 C64 H64 119.9 . .
C66 C65 C64 118.9(4) . .
C66 C65 N6 121.6(4) . .
C64 C65 N6 119.4(5) . .
C65 C66 C67 120.1(5) . .
C65 C66 H66 119.9 . .
C67 C66 H66 119.9 . .
C62 C67 C66 121.6(5) . .
C62 C67 H67 119.2 . .
C66 C67 H67 119.2 . .
C69 C68 N6 107.3(4) . .
C69 C68 H68 126.4 . .
N6 C68 H68 126.4 . .
C68 C69 N7 109.3(4) . .
C68 C69 H69 125.3 . .
N7 C69 H69 125.3 . .
N7 C70 N6 111.4(4) . .
N7 C70 H70 124.3 . .
N6 C70 H70 124.3 . .
C44 N1 C53 120.1(4) . .
C44 N1 C62 119.2(3) . .
C53 N1 C62 119.4(4) . .
C59 N2 C61 106.4(3) . .
C59 N2 C56 128.2(4) . .
C61 N2 C56 125.1(4) . .
C59 N3 C60 105.8(3) . .
C59 N3 Ni2 130.7(3) . 1_445
C60 N3 Ni2 123.3(3) . 1_445
C52 N4 C50 105.4(4) . .
C52 N4 C47 127.8(4) . .
C50 N4 C47 126.8(4) . .
C52 N5 C51 104.5(4) . .
C52 N5 Ni1 129.2(3) . .
C51 N5 Ni1 126.1(3) . .
C70 N6 C68 106.3(3) . .
C70 N6 C65 126.4(4) . .
C68 N6 C65 127.1(3) . .
C70 N7 C69 105.7(3) . .
C70 N7 Ni2 127.2(3) . .
C69 N7 Ni2 126.6(3) . .
C35 N8 C17 121.8(3) . .
C35 N8 C26 118.4(3) . .
C17 N8 C26 119.5(3) . .
C23 N9 C24' 103.5(6) . .
C23 N9 C24 104.4(5) . .
C24' N9 C24 35.1(6) . .
C23 N9 C20 128.4(4) . .
C24' N9 C20 124.7(7) . .
C24 N9 C20 125.2(5) . .
C23 N10 C25' 102.0(6) . .
C23 N10 C25 103.3(5) . .
C25' N10 C25 34.0(5) . .
C23 N10 Ni2 129.8(3) . .
C25' N10 Ni2 125.2(6) . .
C25 N10 Ni2 124.9(4) . .
C43 N11 C41 106.7(3) . .
C43 N11 C38 128.5(4) . .
C41 N11 C38 124.7(4) . .
C43 N12 C42 104.9(3) . .
C43 N12 Ni1 133.0(3) . 1_665
C42 N12 Ni1 122.0(3) . 1_665
C34 N13 C32 105.2(3) . .
C34 N13 C29 127.0(3) . .
C32 N13 C29 127.7(3) . .
C34 N14 C33 104.5(3) . .
C34 N14 Ni1 127.6(3) . .
C33 N14 Ni1 127.2(3) . .
C7 O1 Ni1 122.8(4) . .
Ni2 O1W H1WA 126(5) . .
Ni2 O1W H1WB 122(2) . .
H1WA O1W H1WB 105(3) . .
Ni2 O2W H2WB 101(6) . .
Ni2 O2W H2WA 129(6) . .
H2WB O2W H2WA 104(3) . .
C15 O5 Ni1 88.1(3) . 1_566
C15 O6 Ni1 90.6(3) . 1_566
C16 O7 Ni2 128.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.044(3) .
Ni1 N5 2.049(4) .
Ni1 N14 2.092(3) .
Ni1 N12 2.113(3) 1_445
Ni1 O6 2.127(3) 1_544
Ni1 O5 2.186(3) 1_544
Ni1 C15 2.489(5) 1_544
Ni2 O7 2.072(3) .
Ni2 O2W 2.081(3) .
Ni2 N10 2.089(3) .
Ni2 N3 2.091(3) 1_665
Ni2 N7 2.101(3) .
Ni2 O1W 2.105(3) .
C1 C2 1.309(8) .
C1 C6 1.405(7) .
C1 C7 1.546(8) .
C2 C3 1.331(8) .
C2 H2 0.9300 .
C3 C4 1.379(7) .
C3 H3 0.9300 .
C4 C5 1.351(7) .
C4 C8 1.510(6) .
C5 C6 1.409(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O2 1.227(7) .
C7 O1 1.247(6) .
C8 O4 1.232(5) .
C8 O3 1.241(6) .
C9 C10 1.358(6) .
C9 C14 1.382(6) .
C9 C16 1.489(7) .
C10 C11 1.369(7) .
C10 H10 0.9300 .
C11 C12 1.377(6) .
C11 H11 0.9300 .
C12 C13 1.379(7) .
C12 C15 1.492(7) .
C13 C14 1.362(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O5 1.265(5) .
C15 O6 1.270(5) .
C15 Ni1 2.489(5) 1_566
C16 O8 1.250(6) .
C16 O7 1.266(5) .
C17 C18 1.368(7) .
C17 C22 1.391(7) .
C17 N8 1.420(5) .
C18 C19 1.378(6) .
C18 H18 0.9300 .
C19 C20 1.366(6) .
C19 H19 0.9300 .
C20 C21 1.375(7) .
C20 N9 1.429(5) .
C21 C22 1.376(7) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 N10 1.299(5) .
C23 N9 1.313(6) .
C23 H23 0.9300 .
C24 C24' 0.842(13) .
C24 C25 1.368(13) .
C24 N9 1.427(11) .
C24 C25' 1.586(16) .
C24' N9 1.355(15) .
C24' C25' 1.369(16) .
C24' C25 1.613(16) .
C25 C25' 0.816(12) .
C25 N10 1.412(11) .
C25' N10 1.375(13) .
C26 C31 1.381(6) .
C26 C27 1.384(6) .
C26 N8 1.422(5) .
C27 C28 1.390(6) .
C27 H27 0.9300 .
C28 C29 1.367(6) .
C28 H28 0.9300 .
C29 C30 1.374(6) .
C29 N13 1.433(5) .
C30 C31 1.375(6) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.332(6) .
C32 N13 1.367(5) .
C32 H32 0.9300 .
C33 N14 1.363(5) .
C33 H33 0.9300 .
C34 N14 1.305(5) .
C34 N13 1.344(5) .
C34 H34 0.9300 .
C35 C36 1.374(6) .
C35 C40 1.385(6) .
C35 N8 1.417(5) .
C36 C37 1.385(6) .
C36 H36 0.9300 .
C37 C38 1.374(6) .
C37 H37 0.9300 .
C38 C39 1.374(6) .
C38 N11 1.438(5) .
C39 C40 1.393(6) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.337(6) .
C41 N11 1.376(6) .
C41 H41 0.9300 .
C42 N12 1.371(6) .
C42 H42 0.9300 .
C43 N12 1.320(5) .
C43 N11 1.338(5) .
C43 H43 0.9300 .
C44 C45 1.358(8) .
C44 C49 1.413(8) .
C44 N1 1.419(6) .
C45 C46 1.381(7) .
C45 H45 0.9300 .
C46 C47 1.352(7) .
C46 H46 0.9300 .
C47 C48 1.374(7) .
C47 N4 1.423(5) .
C48 C49 1.381(7) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C51 1.335(7) .
C50 N4 1.357(6) .
C50 H50 0.9300 .
C51 N5 1.351(6) .
C51 H51 0.9300 .
C52 N5 1.321(5) .
C52 N4 1.344(6) .
C52 H52 0.9300 .
C53 C58 1.315(7) .
C53 C54 1.382(7) .
C53 N1 1.427(6) .
C54 C55 1.385(7) .
C54 H54 0.9300 .
C55 C56 1.365(7) .
C55 H55 0.9300 .
C56 C57 1.308(7) .
C56 N2 1.428(5) .
C57 C58 1.374(8) .
C57 H57 0.9300 .
C58 H58 0.9300 .
C59 N3 1.306(5) .
C59 N2 1.356(5) .
C59 H59 0.9300 .
C60 C61 1.352(6) .
C60 N3 1.366(6) .
C60 H60 0.9300 .
C61 N2 1.373(6) .
C61 H61 0.9300 .
C62 C67 1.352(7) .
C62 C63 1.376(8) .
C62 N1 1.427(6) .
C63 C64 1.354(8) .
C63 H63 0.9300 .
C64 C65 1.377(8) .
C64 H64 0.9300 .
C65 C66 1.359(7) .
C65 N6 1.433(5) .
C66 C67 1.368(6) .
C66 H66 0.9300 .
C67 H67 0.9300 .
C68 C69 1.345(6) .
C68 N6 1.356(6) .
C68 H68 0.9300 .
C69 N7 1.366(5) .
C69 H69 0.9300 .
C70 N7 1.311(5) .
C70 N6 1.351(5) .
C70 H70 0.9300 .
N3 Ni2 2.091(3) 1_445
N12 Ni1 2.113(3) 1_665
O1W H1WA 0.84(2) .
O1W H1WB 0.845(19) .
O2W H2WB 0.86(2) .
O2W H2WA 0.85(2) .
O5 Ni1 2.186(3) 1_566
O6 Ni1 2.127(3) 1_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -2.2(9) . .
C7 C1 C2 C3 -179.6(6) . .
C1 C2 C3 C4 2.0(11) . .
C2 C3 C4 C5 -0.8(9) . .
C2 C3 C4 C8 178.6(6) . .
C3 C4 C5 C6 -0.2(7) . .
C8 C4 C5 C6 -179.6(5) . .
C2 C1 C6 C5 1.2(8) . .
C7 C1 C6 C5 178.7(5) . .
C4 C5 C6 C1 0.0(7) . .
C2 C1 C7 O2 -175.9(7) . .
C6 C1 C7 O2 6.6(9) . .
C2 C1 C7 O1 6.2(8) . .
C6 C1 C7 O1 -171.3(5) . .
C5 C4 C8 O4 11.0(7) . .
C3 C4 C8 O4 -168.4(5) . .
C5 C4 C8 O3 -169.0(5) . .
C3 C4 C8 O3 11.7(8) . .
C14 C9 C10 C11 -1.9(7) . .
C16 C9 C10 C11 175.2(4) . .
C9 C10 C11 C12 0.8(8) . .
C10 C11 C12 C13 0.0(7) . .
C10 C11 C12 C15 -178.4(4) . .
C11 C12 C13 C14 0.4(7) . .
C15 C12 C13 C14 178.8(4) . .
C12 C13 C14 C9 -1.6(8) . .
C10 C9 C14 C13 2.2(7) . .
C16 C9 C14 C13 -174.9(4) . .
C11 C12 C15 O5 -176.5(4) . .
C13 C12 C15 O5 5.1(6) . .
C11 C12 C15 O6 0.6(6) . .
C13 C12 C15 O6 -177.7(4) . .
C11 C12 C15 Ni1 -74(2) . 1_566
C13 C12 C15 Ni1 108(2) . 1_566
C10 C9 C16 O8 178.8(5) . .
C14 C9 C16 O8 -4.2(6) . .
C10 C9 C16 O7 -3.3(6) . .
C14 C9 C16 O7 173.7(4) . .
C22 C17 C18 C19 1.3(8) . .
N8 C17 C18 C19 -177.2(5) . .
C17 C18 C19 C20 -1.2(9) . .
C18 C19 C20 C21 0.0(8) . .
C18 C19 C20 N9 179.8(5) . .
C19 C20 C21 C22 1.0(9) . .
N9 C20 C21 C22 -178.7(5) . .
C20 C21 C22 C17 -0.8(9) . .
C18 C17 C22 C21 -0.3(8) . .
N8 C17 C22 C21 178.2(5) . .
C25 C24 C24' N9 -106.5(8) . .
C25' C24 C24' N9 -107.9(10) . .
C25 C24 C24' C25' 1.4(11) . .
N9 C24 C24' C25' 107.9(10) . .
N9 C24 C24' C25 106.5(8) . .
C25' C24 C24' C25 -1.4(11) . .
C24' C24 C25 C25' -2.3(19) . .
N9 C24 C25 C25' -69.4(15) . .
C24' C24 C25 N10 66.8(16) . .
N9 C24 C25 N10 -0.3(11) . .
C25' C24 C25 N10 69.1(13) . .
N9 C24 C25 C24' -67.1(13) . .
C25' C24 C25 C24' 2.3(19) . .
C24 C24' C25 C25' 177(2) . .
N9 C24' C25 C25' -112.5(16) . .
N9 C24' C25 C24 70.3(14) . .
C25' C24' C25 C24 -177(2) . .
C24 C24' C25 N10 -119.3(15) . .
N9 C24' C25 N10 -49.0(9) . .
C25' C24' C25 N10 63.5(14) . .
C24 C25 C25' C24' 1.4(11) . .
N10 C25 C25' C24' -108.9(10) . .
C24 C25 C25' N10 110.4(8) . .
C24' C25 C25' N10 108.9(10) . .
N10 C25 C25' C24 -110.4(8) . .
C24' C25 C25' C24 -1.4(11) . .
C24 C24' C25' C25 -2.3(19) . .
N9 C24' C25' C25 73.7(16) . .
C24 C24' C25' N10 -77.6(16) . .
N9 C24' C25' N10 -1.6(14) . .
C25 C24' C25' N10 -75.2(14) . .
N9 C24' C25' C24 76.0(14) . .
C25 C24' C25' C24 2.3(19) . .
C24' C24 C25' C25 177(2) . .
N9 C24 C25' C25 115.4(14) . .
C25 C24 C25' C24' -177(2) . .
N9 C24 C25' C24' -61.9(14) . .
C24' C24 C25' N10 110.3(16) . .
C25 C24 C25' N10 -66.9(13) . .
N9 C24 C25' N10 48.4(9) . .
C31 C26 C27 C28 -1.5(7) . .
N8 C26 C27 C28 178.2(5) . .
C26 C27 C28 C29 2.8(8) . .
C27 C28 C29 C30 -2.3(7) . .
C27 C28 C29 N13 178.3(4) . .
C28 C29 C30 C31 0.7(8) . .
N13 C29 C30 C31 -180.0(5) . .
C29 C30 C31 C26 0.6(8) . .
C27 C26 C31 C30 -0.2(7) . .
N8 C26 C31 C30 -179.9(5) . .
N13 C32 C33 N14 1.1(7) . .
C40 C35 C36 C37 -0.6(7) . .
N8 C35 C36 C37 -179.0(4) . .
C35 C36 C37 C38 1.5(7) . .
C36 C37 C38 C39 -0.5(7) . .
C36 C37 C38 N11 178.2(4) . .
C37 C38 C39 C40 -1.3(7) . .
N11 C38 C39 C40 180.0(4) . .
C36 C35 C40 C39 -1.2(7) . .
N8 C35 C40 C39 177.1(4) . .
C38 C39 C40 C35 2.2(7) . .
N11 C41 C42 N12 0.9(7) . .
C49 C44 C45 C46 -1.6(9) . .
N1 C44 C45 C46 179.5(5) . .
C44 C45 C46 C47 0.8(9) . .
C45 C46 C47 C48 0.2(8) . .
C45 C46 C47 N4 -179.9(5) . .
C46 C47 C48 C49 -0.4(8) . .
N4 C47 C48 C49 179.8(5) . .
C47 C48 C49 C44 -0.5(8) . .
C45 C44 C49 C48 1.5(8) . .
N1 C44 C49 C48 -179.6(5) . .
N4 C50 C51 N5 0.0(6) . .
C58 C53 C54 C55 3.5(10) . .
N1 C53 C54 C55 -179.0(6) . .
C53 C54 C55 C56 -1.4(9) . .
C54 C55 C56 C57 -2.8(10) . .
C54 C55 C56 N2 -177.8(6) . .
C55 C56 C57 C58 5.0(13) . .
N2 C56 C57 C58 -179.9(8) . .
C54 C53 C58 C57 -1.5(13) . .
N1 C53 C58 C57 -179.0(8) . .
C56 C57 C58 C53 -2.9(15) . .
N3 C60 C61 N2 0.3(7) . .
C67 C62 C63 C64 2.9(13) . .
N1 C62 C63 C64 -179.3(8) . .
C62 C63 C64 C65 0.0(14) . .
C63 C64 C65 C66 -2.4(12) . .
C63 C64 C65 N6 -178.3(8) . .
C64 C65 C66 C67 2.0(9) . .
N6 C65 C66 C67 177.8(5) . .
C63 C62 C67 C66 -3.4(9) . .
N1 C62 C67 C66 178.8(5) . .
C65 C66 C67 C62 1.0(8) . .
N6 C68 C69 N7 0.0(7) . .
C45 C44 N1 C53 63.0(8) . .
C49 C44 N1 C53 -115.8(6) . .
C45 C44 N1 C62 -129.9(6) . .
C49 C44 N1 C62 51.2(8) . .
C58 C53 N1 C44 -154.3(7) . .
C54 C53 N1 C44 28.2(9) . .
C58 C53 N1 C62 38.6(10) . .
C54 C53 N1 C62 -138.8(6) . .
C67 C62 N1 C44 42.3(9) . .
C63 C62 N1 C44 -135.5(7) . .
C67 C62 N1 C53 -150.6(6) . .
C63 C62 N1 C53 31.7(10) . .
N3 C59 N2 C61 0.0(6) . .
N3 C59 N2 C56 -173.2(5) . .
C60 C61 N2 C59 -0.1(6) . .
C60 C61 N2 C56 173.3(5) . .
C57 C56 N2 C59 127.4(7) . .
C55 C56 N2 C59 -57.5(8) . .
C57 C56 N2 C61 -44.5(9) . .
C55 C56 N2 C61 130.5(6) . .
N2 C59 N3 C60 0.2(6) . .
N2 C59 N3 Ni2 175.5(3) . 1_445
C61 C60 N3 C59 -0.3(6) . .
C61 C60 N3 Ni2 -176.0(4) . 1_445
N5 C52 N4 C50 -0.1(5) . .
N5 C52 N4 C47 -179.4(3) . .
C51 C50 N4 C52 0.0(5) . .
C51 C50 N4 C47 179.4(4) . .
C46 C47 N4 C52 30.4(6) . .
C48 C47 N4 C52 -149.8(5) . .
C46 C47 N4 C50 -148.8(5) . .
C48 C47 N4 C50 31.0(6) . .
N4 C52 N5 C51 0.1(5) . .
N4 C52 N5 Ni1 175.0(3) . .
C50 C51 N5 C52 -0.1(5) . .
C50 C51 N5 Ni1 -175.2(3) . .
O1 Ni1 N5 C52 -172.2(3) . .
N14 Ni1 N5 C52 98.7(3) . .
N12 Ni1 N5 C52 -80.7(4) 1_445 .
O6 Ni1 N5 C52 7.3(6) 1_544 .
O5 Ni1 N5 C52 8.5(4) 1_544 .
C15 Ni1 N5 C52 5.9(4) 1_544 .
O1 Ni1 N5 C51 1.6(4) . .
N14 Ni1 N5 C51 -87.4(4) . .
N12 Ni1 N5 C51 93.2(4) 1_445 .
O6 Ni1 N5 C51 -178.8(4) 1_544 .
O5 Ni1 N5 C51 -177.6(4) 1_544 .
C15 Ni1 N5 C51 179.8(3) 1_544 .
N7 C70 N6 C68 0.0(6) . .
N7 C70 N6 C65 -175.1(5) . .
C69 C68 N6 C70 0.0(7) . .
C69 C68 N6 C65 175.1(5) . .
C66 C65 N6 C70 -39.1(8) . .
C64 C65 N6 C70 136.7(6) . .
C66 C65 N6 C68 146.7(6) . .
C64 C65 N6 C68 -37.5(9) . .
N6 C70 N7 C69 0.0(6) . .
N6 C70 N7 Ni2 172.3(3) . .
C68 C69 N7 C70 0.0(7) . .
C68 C69 N7 Ni2 -172.4(4) . .
O7 Ni2 N7 C70 -112.4(4) . .
O2W Ni2 N7 C70 156.4(4) . .
N10 Ni2 N7 C70 -21.6(4) . .
N3 Ni2 N7 C70 -159.5(19) 1_665 .
O1W Ni2 N7 C70 70.2(4) . .
O7 Ni2 N7 C69 58.5(4) . .
O2W Ni2 N7 C69 -32.8(4) . .
N10 Ni2 N7 C69 149.2(4) . .
N3 Ni2 N7 C69 11(2) 1_665 .
O1W Ni2 N7 C69 -119.0(4) . .
C36 C35 N8 C17 -138.4(5) . .
C40 C35 N8 C17 43.3(7) . .
C36 C35 N8 C26 35.1(7) . .
C40 C35 N8 C26 -143.3(4) . .
C18 C17 N8 C35 -141.2(5) . .
C22 C17 N8 C35 40.4(7) . .
C18 C17 N8 C26 45.5(7) . .
C22 C17 N8 C26 -133.0(5) . .
C31 C26 N8 C35 55.4(7) . .
C27 C26 N8 C35 -124.4(5) . .
C31 C26 N8 C17 -131.0(5) . .
C27 C26 N8 C17 49.2(7) . .
N10 C23 N9 C24' -19.5(8) . .
N10 C23 N9 C24 16.7(7) . .
N10 C23 N9 C20 -179.0(4) . .
C24 C24' N9 C23 95.8(12) . .
C25' C24' N9 C23 11.7(12) . .
C25 C24' N9 C23 40.9(9) . .
C25' C24' N9 C24 -84.2(14) . .
C25 C24' N9 C24 -55.0(11) . .
C24 C24' N9 C20 -103.6(12) . .
C25' C24' N9 C20 172.2(8) . .
C25 C24' N9 C20 -158.6(6) . .
C24' C24 N9 C23 -93.2(12) . .
C25 C24 N9 C23 -9.0(9) . .
C25' C24 N9 C23 -37.8(8) . .
C25 C24 N9 C24' 84.2(14) . .
C25' C24 N9 C24' 55.3(12) . .
C24' C24 N9 C20 101.9(13) . .
C25 C24 N9 C20 -174.0(6) . .
C25' C24 N9 C20 157.2(6) . .
C19 C20 N9 C23 -145.8(5) . .
C21 C20 N9 C23 33.9(7) . .
C19 C20 N9 C24' 58.7(10) . .
C21 C20 N9 C24' -121.6(9) . .
C19 C20 N9 C24 15.5(9) . .
C21 C20 N9 C24 -164.8(7) . .
N9 C23 N10 C25' 18.2(8) . .
N9 C23 N10 C25 -16.6(7) . .
N9 C23 N10 Ni2 179.3(3) . .
C25 C25' N10 C23 -96.0(11) . .
C24' C25' N10 C23 -9.3(12) . .
C24 C25' N10 C23 -40.9(8) . .
C24' C25' N10 C25 86.7(15) . .
C24 C25' N10 C25 55.0(11) . .
C25 C25' N10 Ni2 101.8(11) . .
C24' C25' N10 Ni2 -171.5(8) . .
C24 C25' N10 Ni2 156.8(5) . .
C25' C25 N10 C23 91.9(12) . .
C24 C25 N10 C23 9.5(9) . .
C24' C25 N10 C23 38.2(8) . .
C24 C25 N10 C25' -82.4(13) . .
C24' C25 N10 C25' -53.7(11) . .
C25' C25 N10 Ni2 -103.0(12) . .
C24 C25 N10 Ni2 174.6(6) . .
C24' C25 N10 Ni2 -156.6(6) . .
O7 Ni2 N10 C23 -171.9(4) . .
O2W Ni2 N10 C23 -55(2) . .
N3 Ni2 N10 C23 -83.2(4) 1_665 .
N7 Ni2 N10 C23 99.6(4) . .
O1W Ni2 N10 C23 10.8(4) . .
O7 Ni2 N10 C25' -14.8(7) . .
O2W Ni2 N10 C25' 103(2) . .
N3 Ni2 N10 C25' 74.0(7) 1_665 .
N7 Ni2 N10 C25' -103.2(7) . .
O1W Ni2 N10 C25' 167.9(7) . .
O7 Ni2 N10 C25 27.1(6) . .
O2W Ni2 N10 C25 144.5(18) . .
N3 Ni2 N10 C25 115.8(6) 1_665 .
N7 Ni2 N10 C25 -61.4(6) . .
O1W Ni2 N10 C25 -150.2(6) . .
N12 C43 N11 C41 -1.6(6) . .
N12 C43 N11 C38 -177.9(4) . .
C42 C41 N11 C43 0.4(7) . .
C42 C41 N11 C38 176.9(5) . .
C39 C38 N11 C43 -44.7(7) . .
C37 C38 N11 C43 136.5(5) . .
C39 C38 N11 C41 139.6(5) . .
C37 C38 N11 C41 -39.2(7) . .
N11 C43 N12 C42 2.0(5) . .
N11 C43 N12 Ni1 180.0(3) . 1_665
C41 C42 N12 C43 -1.8(7) . .
C41 C42 N12 Ni1 -180.0(4) . 1_665
N14 C34 N13 C32 2.7(6) . .
N14 C34 N13 C29 -173.8(4) . .
C33 C32 N13 C34 -2.2(6) . .
C33 C32 N13 C29 174.3(5) . .
C28 C29 N13 C34 -47.6(7) . .
C30 C29 N13 C34 133.0(5) . .
C28 C29 N13 C32 136.7(6) . .
C30 C29 N13 C32 -42.7(7) . .
N13 C34 N14 C33 -2.0(6) . .
N13 C34 N14 Ni1 168.8(3) . .
C32 C33 N14 C34 0.5(6) . .
C32 C33 N14 Ni1 -170.3(4) . .
O1 Ni1 N14 C34 -109.6(4) . .
N5 Ni1 N14 C34 -16.0(4) . .
N12 Ni1 N14 C34 155.6(18) 1_445 .
O6 Ni1 N14 C34 146.2(4) 1_544 .
O5 Ni1 N14 C34 85.1(4) 1_544 .
C15 Ni1 N14 C34 115.6(4) 1_544 .
O1 Ni1 N14 C33 59.2(4) . .
N5 Ni1 N14 C33 152.8(4) . .
N12 Ni1 N14 C33 -36(2) 1_445 .
O6 Ni1 N14 C33 -44.9(4) 1_544 .
O5 Ni1 N14 C33 -106.0(4) 1_544 .
C15 Ni1 N14 C33 -75.5(4) 1_544 .
O2 C7 O1 Ni1 -21.5(10) . .
C1 C7 O1 Ni1 156.1(3) . .
N5 Ni1 O1 C7 -164.5(4) . .
N14 Ni1 O1 C7 -72.8(4) . .
N12 Ni1 O1 C7 102.9(4) 1_445 .
O6 Ni1 O1 C7 15.7(4) 1_544 .
O5 Ni1 O1 C7 12.7(7) 1_544 .
C15 Ni1 O1 C7 17.5(5) 1_544 .
O6 C15 O5 Ni1 -5.7(4) . 1_566
C12 C15 O5 Ni1 171.4(4) . 1_566
O5 C15 O6 Ni1 5.9(4) . 1_566
C12 C15 O6 Ni1 -171.3(3) . 1_566
O8 C16 O7 Ni2 17.9(6) . .
C9 C16 O7 Ni2 -159.9(3) . .
O2W Ni2 O7 C16 -0.5(3) . .
N10 Ni2 O7 C16 175.5(3) . .
N3 Ni2 O7 C16 85.0(3) 1_665 .
N7 Ni2 O7 C16 -91.9(3) . .
O1W Ni2 O7 C16 -50(2) . .
