#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206273.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_7206273
loop_
_publ_author_name
'Chen, Haiyan'
'Xiao, Dongrong'
'He, Jianghong'
'Li, Zhifu'
'Zhang, Guangju'
'Sun, Dianzhen'
'Yuan, Ruo'
'Wang, Enbo'
'Luo, Qun-Li'
_publ_section_title
;
 A series of novel entangled coordination frameworks with inherent
 features of self-threading, polyrotaxane and polycatenane
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4988
_journal_paper_doi               10.1039/c1ce05254c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C50 H46 N8 Ni2 O11'
_chemical_formula_weight         1052.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.067(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1045(3)
_cell_length_b                   19.8708(6)
_cell_length_c                   26.5094(8)
_cell_measurement_reflns_used    17765
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.55
_cell_volume                     4759.5(3)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17765
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.7409
_exptl_absorpt_correction_T_min  0.7029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.403
_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   0.016(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8836
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0930P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                7295
_reflns_number_total             8836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05254c.txt
_cod_data_source_block           c24b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7206273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.71875(6) 0.14802(3) 0.13731(2) 0.04022(16) Uani 1 1 d . . .
Ni2 Ni 0.85598(5) 0.10906(3) -0.54108(2) 0.03775(15) Uani 1 1 d . . .
C1 C 0.5370(5) 0.0452(2) -0.01974(18) 0.0401(10) Uani 1 1 d . . .
H1A H 0.5889 0.0121 -0.0002 0.048 Uiso 1 1 calc R . .
C2 C 0.4812(6) 0.0311(2) -0.06913(18) 0.0432(11) Uani 1 1 d . . .
H2A H 0.4978 -0.0110 -0.0827 0.052 Uiso 1 1 calc R . .
C3 C 0.4002(6) 0.0788(2) -0.09907(18) 0.0416(10) Uani 1 1 d . . .
C4 C 0.3785(6) 0.1428(2) -0.0776(2) 0.0474(12) Uani 1 1 d . . .
H4A H 0.3238 0.1754 -0.0968 0.057 Uiso 1 1 calc R . .
C5 C 0.4375(6) 0.1569(3) -0.0288(2) 0.0470(12) Uani 1 1 d . . .
H5A H 0.4248 0.1995 -0.0154 0.056 Uiso 1 1 calc R . .
C6 C 0.5172(5) 0.1077(2) 0.00137(18) 0.0411(10) Uani 1 1 d . . .
C7 C 0.5858(5) 0.1227(2) 0.05359(18) 0.0399(10) Uani 1 1 d . . .
C8 C 0.3338(6) 0.0641(3) -0.15098(19) 0.0492(12) Uani 1 1 d . . .
C9 C 0.4021(6) 0.0112(2) -0.18192(16) 0.0400(10) Uani 1 1 d . . .
C10 C 0.3181(6) -0.0357(3) -0.21065(19) 0.0502(12) Uani 1 1 d . . .
H10A H 0.2184 -0.0409 -0.2070 0.060 Uiso 1 1 calc R . .
C11 C 0.3823(6) -0.0753(3) -0.24512(19) 0.0488(12) Uani 1 1 d . . .
H11A H 0.3254 -0.1072 -0.2644 0.059 Uiso 1 1 calc R . .
C12 C 0.5302(6) -0.0677(2) -0.25092(16) 0.0407(10) Uani 1 1 d . . .
C13 C 0.6144(6) -0.0214(3) -0.22072(19) 0.0473(12) Uani 1 1 d . . .
H13A H 0.7140 -0.0159 -0.2244 0.057 Uiso 1 1 calc R . .
C14 C 0.5525(7) 0.0164(3) -0.1856(2) 0.0543(14) Uani 1 1 d . . .
H14A H 0.6111 0.0455 -0.1642 0.065 Uiso 1 1 calc R . .
C15 C 0.5983(6) -0.1030(2) -0.29181(18) 0.0458(12) Uani 1 1 d . . .
C16 C 0.8713(8) 0.2533(4) 0.2114(2) 0.0715(18) Uani 1 1 d . . .
H16A H 0.9344 0.2228 0.2296 0.086 Uiso 1 1 calc R . .
C17 C 0.7064(7) 0.2938(3) 0.1566(2) 0.0570(14) Uani 1 1 d . . .
H17A H 0.6347 0.2979 0.1287 0.068 Uiso 1 1 calc R . .
C18 C 0.8601(10) 0.3192(4) 0.2226(3) 0.085(2) Uani 1 1 d . . .
H18A H 0.9169 0.3425 0.2485 0.103 Uiso 1 1 calc R . .
C19 C 0.6852(15) 0.4092(5) 0.1937(5) 0.132(4) Uani 1 1 d DU . .
H19A H 0.6872 0.4193 0.2295 0.132 Uiso 0.58(2) 1 calc PR A 1
H19B H 0.5822 0.4070 0.1791 0.132 Uiso 0.58(2) 1 calc PR A 1
H19C H 0.5929 0.4028 0.2078 0.132 Uiso 0.42(2) 1 d PR A 2
H19D H 0.7511 0.4336 0.2188 0.132 Uiso 0.42(2) 1 d PR A 2
C20 C 0.7583(17) 0.4666(5) 0.1688(4) 0.078(5) Uani 0.58(2) 1 d PDU A 1
H20A H 0.7047 0.5069 0.1761 0.078 Uiso 0.58(2) 1 calc PR A 1
H20B H 0.8567 0.4709 0.1872 0.078 Uiso 0.58(2) 1 calc PR A 1
C20A C 0.6533(19) 0.4502(11) 0.1470(7) 0.098(8) Uani 0.42(2) 1 d PDU A 2
H20C H 0.6078 0.4916 0.1567 0.098 Uiso 0.42(2) 1 calc PR A 2
H20D H 0.5786 0.4262 0.1246 0.098 Uiso 0.42(2) 1 calc PR A 2
C21 C 0.7769(12) 0.4702(5) 0.1147(3) 0.114(3) Uani 1 1 d DU . .
H21A H 0.8766 0.4870 0.1137 0.114 Uiso 0.58(2) 1 calc PR A 1
H21B H 0.7776 0.4239 0.1032 0.114 Uiso 0.58(2) 1 calc PR A 1
H21C H 0.8545 0.4985 0.1319 0.114 Uiso 0.42(2) 1 d PR A 2
H21D H 0.8205 0.4301 0.1019 0.114 Uiso 0.42(2) 1 d PR A 2
C22 C 0.6852(7) 0.5064(4) 0.0746(2) 0.0679(17) Uani 1 1 d . A .
H22A H 0.6148 0.4752 0.0569 0.081 Uiso 1 1 calc R . .
H22B H 0.7479 0.5229 0.0502 0.081 Uiso 1 1 calc R . .
C23 C 0.4595(6) 0.5670(3) 0.09678(19) 0.0496(12) Uani 1 1 d . A .
H23A H 0.3927 0.5327 0.0867 0.059 Uiso 1 1 calc R . .
C24 C 0.6652(6) 0.6225(3) 0.1129(2) 0.0611(15) Uani 1 1 d . A .
H24A H 0.7648 0.6341 0.1158 0.073 Uiso 1 1 calc R . .
C25 C 0.5542(6) 0.6599(3) 0.1274(2) 0.0513(13) Uani 1 1 d . A .
H25A H 0.5647 0.7023 0.1422 0.062 Uiso 1 1 calc R . .
C26 C 0.7885(5) 0.1472(2) -0.39912(17) 0.0373(10) Uani 1 1 d . . .
C27 C 0.8313(5) 0.2094(2) -0.37804(18) 0.0417(10) Uani 1 1 d . . .
H27A H 0.8601 0.2437 -0.3986 0.050 Uiso 1 1 calc R . .
C28 C 0.8310(5) 0.2204(2) -0.32715(18) 0.0408(10) Uani 1 1 d . . .
H28A H 0.8663 0.2609 -0.3128 0.049 Uiso 1 1 calc R . .
C29 C 0.7778(6) 0.1709(2) -0.29656(18) 0.0438(11) Uani 1 1 d . . .
C30 C 0.7283(6) 0.1102(3) -0.3182(2) 0.0479(12) Uani 1 1 d . . .
H30A H 0.6899 0.0775 -0.2983 0.058 Uiso 1 1 calc R . .
C31 C 0.7360(6) 0.0981(3) -0.36899(19) 0.0462(12) Uani 1 1 d . . .
H31A H 0.7058 0.0568 -0.3831 0.055 Uiso 1 1 calc R . .
C32 C 0.8061(5) 0.1339(2) -0.45404(18) 0.0384(10) Uani 1 1 d . . .
C33 C 0.7684(6) 0.1826(3) -0.24143(18) 0.0476(12) Uani 1 1 d . . .
C34 C 0.8739(6) 0.2297(2) -0.21121(17) 0.0430(11) Uani 1 1 d . . .
C35 C 1.0232(6) 0.2308(3) -0.21649(19) 0.0485(12) Uani 1 1 d . . .
H35A H 1.0574 0.2069 -0.2428 0.058 Uiso 1 1 calc R . .
C36 C 1.1222(6) 0.2668(3) -0.18336(18) 0.0462(11) Uani 1 1 d . . .
H36A H 1.2229 0.2649 -0.1862 0.055 Uiso 1 1 calc R . .
C37 C 1.0717(6) 0.3059(3) -0.14577(16) 0.0415(11) Uani 1 1 d . . .
C38 C 0.9215(6) 0.3071(3) -0.14142(19) 0.0509(12) Uani 1 1 d . . .
H38A H 0.8864 0.3343 -0.1170 0.061 Uiso 1 1 calc R . .
C39 C 0.8232(6) 0.2682(3) -0.1731(2) 0.0572(14) Uani 1 1 d . . .
H39A H 0.7233 0.2677 -0.1688 0.069 Uiso 1 1 calc R . .
C40 C 1.1786(6) 0.3426(2) -0.10812(17) 0.0421(11) Uani 1 1 d . . .
C41 C 1.1416(6) 0.1725(2) -0.49437(18) 0.0419(11) Uani 1 1 d . . .
H41A H 1.0903 0.2052 -0.4785 0.050 Uiso 1 1 calc R . .
C42 C 1.1927(6) 0.0885(3) -0.5399(2) 0.0461(11) Uani 1 1 d . . .
H42A H 1.1815 0.0515 -0.5615 0.055 Uiso 1 1 calc R . .
C43 C 1.3240(6) 0.1147(3) -0.5195(2) 0.0504(12) Uani 1 1 d . . .
H43A H 1.4180 0.0998 -0.5243 0.061 Uiso 1 1 calc R . .
C44 C 1.3993(6) 0.2109(3) -0.4611(2) 0.0560(14) Uani 1 1 d . . .
H44A H 1.4655 0.1831 -0.4385 0.067 Uiso 1 1 calc R . .
H44B H 1.3494 0.2416 -0.4404 0.067 Uiso 1 1 calc R . .
C45 C 1.4882(7) 0.2509(3) -0.4943(3) 0.0623(15) Uani 1 1 d . . .
H45A H 1.5219 0.2212 -0.5196 0.075 Uiso 1 1 calc R . .
H45B H 1.5750 0.2686 -0.4737 0.075 Uiso 1 1 calc R . .
C46 C 1.4023(7) 0.3089(3) -0.5212(2) 0.0607(15) Uani 1 1 d . . .
H46A H 1.3150 0.2919 -0.5420 0.073 Uiso 1 1 calc R . .
H46B H 1.3706 0.3398 -0.4964 0.073 Uiso 1 1 calc R . .
C47 C 1.4998(8) 0.3445(3) -0.5538(3) 0.080(2) Uani 1 1 d . . .
H47A H 1.5133 0.3160 -0.5825 0.096 Uiso 1 1 calc R . .
H47B H 1.5961 0.3511 -0.5343 0.096 Uiso 1 1 calc R . .
C48 C 1.4073(7) 0.4623(3) -0.5448(2) 0.0545(14) Uani 1 1 d . . .
H48A H 1.4015 0.4593 -0.5101 0.065 Uiso 1 1 calc R . .
C49 C 1.4383(10) 0.4337(4) -0.6210(3) 0.083(2) Uani 1 1 d . . .
H49A H 1.4560 0.4084 -0.6491 0.100 Uiso 1 1 calc R . .
C50 C 1.4045(9) 0.4995(4) -0.6203(2) 0.0754(19) Uani 1 1 d . . .
H50A H 1.3972 0.5283 -0.6482 0.090 Uiso 1 1 calc R . .
N1 N 0.7763(5) 0.2387(2) 0.16940(16) 0.0468(10) Uani 1 1 d . . .
N2 N 0.7499(8) 0.3449(3) 0.1889(2) 0.0752(17) Uani 1 1 d . A .
N3 N 0.6024(5) 0.5643(2) 0.09296(16) 0.0501(10) Uani 1 1 d . . .
N4 N 0.4229(5) 0.62546(19) 0.11707(15) 0.0440(9) Uani 1 1 d . . .
N5 N 1.0783(5) 0.1248(2) -0.52380(15) 0.0406(9) Uani 1 1 d . . .
N6 N 1.2891(4) 0.1680(2) -0.49015(15) 0.0415(9) Uani 1 1 d . . .
N7 N 1.4413(6) 0.4119(2) -0.5735(2) 0.0638(13) Uani 1 1 d . . .
N8 N 1.3826(5) 0.5172(2) -0.57192(16) 0.0460(9) Uani 1 1 d . . .
O1 O 0.6111(4) 0.18310(16) 0.06750(12) 0.0471(8) Uani 1 1 d . . .
OW1 O 1.4679(9) 0.3745(4) -0.2049(3) 0.138(3) Uani 1 1 d . . .
O2 O 0.6216(4) 0.07434(16) 0.08397(13) 0.0467(8) Uani 1 1 d . . .
O3 O 0.5203(4) -0.13947(18) -0.32351(13) 0.0484(8) Uani 1 1 d . . .
O4 O 0.7345(5) -0.0947(2) -0.29528(14) 0.0554(10) Uani 1 1 d . . .
O5 O 0.2210(6) 0.0930(2) -0.17013(17) 0.0736(12) Uani 1 1 d . . .
O6 O 0.8183(4) 0.18232(16) -0.48353(12) 0.0428(7) Uani 1 1 d . . .
O7 O 0.8165(4) 0.07324(16) -0.46882(12) 0.0458(8) Uani 1 1 d . . .
O8 O 1.3155(4) 0.3362(2) -0.10955(13) 0.0512(9) Uani 1 1 d . . .
O9 O 1.1298(4) 0.37767(18) -0.07425(12) 0.0444(8) Uani 1 1 d . . .
O10 O 0.6741(6) 0.1540(2) -0.22033(16) 0.0747(13) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N4 96.21(17) . 3_545 ?
N1 Ni1 O4 96.04(18) . 2 ?
N4 Ni1 O4 98.39(16) 3_545 2 ?
N1 Ni1 O1 98.21(16) . . ?
N4 Ni1 O1 100.48(15) 3_545 . ?
O4 Ni1 O1 154.90(15) 2 . ?
N1 Ni1 O2 160.58(16) . . ?
N4 Ni1 O2 89.52(15) 3_545 . ?
O4 Ni1 O2 101.47(15) 2 . ?
O1 Ni1 O2 62.45(12) . . ?
N1 Ni1 O3 93.16(15) . 2 ?
N4 Ni1 O3 158.83(14) 3_545 2 ?
O4 Ni1 O3 61.67(14) 2 2 ?
O1 Ni1 O3 96.90(14) . 2 ?
O2 Ni1 O3 87.86(14) . 2 ?
N1 Ni1 C7 129.43(17) . . ?
N4 Ni1 C7 94.65(16) 3_545 . ?
O4 Ni1 C7 130.78(17) 2 . ?
O1 Ni1 C7 31.22(14) . . ?
O2 Ni1 C7 31.27(14) . . ?
O3 Ni1 C7 93.97(15) 2 . ?
N1 Ni1 C15 96.83(17) . 2 ?
N4 Ni1 C15 128.72(17) 3_545 2 ?
O4 Ni1 C15 30.96(17) 2 2 ?
O1 Ni1 C15 126.14(17) . 2 ?
O2 Ni1 C15 93.94(16) . 2 ?
O3 Ni1 C15 30.78(15) 2 2 ?
C7 Ni1 C15 113.66(17) . 2 ?
N8 Ni2 N5 93.67(17) 3_445 . ?
N8 Ni2 O8 97.70(16) 3_445 4_454 ?
N5 Ni2 O8 100.22(15) . 4_454 ?
N8 Ni2 O7 95.99(15) 3_445 . ?
N5 Ni2 O7 97.03(15) . . ?
O8 Ni2 O7 157.18(14) 4_454 . ?
N8 Ni2 O9 95.80(16) 3_445 4_454 ?
N5 Ni2 O9 160.70(14) . 4_454 ?
O8 Ni2 O9 61.87(13) 4_454 4_454 ?
O7 Ni2 O9 98.66(13) . 4_454 ?
N8 Ni2 O6 157.88(15) 3_445 . ?
N5 Ni2 O6 88.73(15) . . ?
O8 Ni2 O6 103.51(14) 4_454 . ?
O7 Ni2 O6 61.91(12) . . ?
O9 Ni2 O6 88.79(13) 4_454 . ?
N8 Ni2 C40 99.28(17) 3_445 4_454 ?
N5 Ni2 C40 130.54(16) . 4_454 ?
O8 Ni2 C40 30.96(15) 4_454 4_454 ?
O7 Ni2 C40 128.29(15) . 4_454 ?
O9 Ni2 C40 30.97(14) 4_454 4_454 ?
O6 Ni2 C40 95.76(14) . 4_454 ?
N8 Ni2 C32 127.24(16) 3_445 . ?
N5 Ni2 C32 92.94(15) . . ?
O8 Ni2 C32 132.23(16) 4_454 . ?
O7 Ni2 C32 31.26(14) . . ?
O9 Ni2 C32 94.64(14) 4_454 . ?
O6 Ni2 C32 30.65(14) . . ?
C40 Ni2 C32 114.95(16) 4_454 . ?
C2 C1 C6 121.2(4) . . ?
C2 C1 H1A 119.4 . . ?
C6 C1 H1A 119.4 . . ?
C1 C2 C3 120.9(4) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 C8 122.0(4) . . ?
C4 C3 C8 119.7(4) . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C1 C6 C5 118.5(4) . . ?
C1 C6 C7 120.0(4) . . ?
C5 C6 C7 121.4(4) . . ?
O1 C7 O2 120.6(4) . . ?
O1 C7 C6 120.3(4) . . ?
O2 C7 C6 119.1(4) . . ?
O1 C7 Ni1 59.3(2) . . ?
O2 C7 Ni1 61.4(2) . . ?
C6 C7 Ni1 175.3(3) . . ?
O5 C8 C3 121.5(5) . . ?
O5 C8 C9 118.6(5) . . ?
C3 C8 C9 119.9(4) . . ?
C10 C9 C14 119.9(4) . . ?
C10 C9 C8 122.2(5) . . ?
C14 C9 C8 117.4(4) . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 C15 121.9(5) . . ?
C13 C12 C15 118.8(4) . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C9 119.9(5) . . ?
C13 C14 H14A 120.1 . . ?
C9 C14 H14A 120.1 . . ?
O3 C15 O4 120.2(4) . . ?
O3 C15 C12 120.3(5) . . ?
O4 C15 C12 119.5(4) . . ?
O3 C15 Ni1 63.2(3) . 2_554 ?
O4 C15 Ni1 57.2(2) . 2_554 ?
C12 C15 Ni1 173.3(4) . 2_554 ?
C18 C16 N1 109.5(7) . . ?
C18 C16 H16A 125.3 . . ?
N1 C16 H16A 125.3 . . ?
N1 C17 N2 112.0(6) . . ?
N1 C17 H17A 124.0 . . ?
N2 C17 H17A 124.0 . . ?
C16 C18 N2 106.8(6) . . ?
C16 C18 H18A 126.6 . . ?
N2 C18 H18A 126.6 . . ?
N2 C19 C20A 117.5(11) . . ?
N2 C19 C20 115.5(9) . . ?
C20A C19 C20 43.3(9) . . ?
N2 C19 H19A 108.4 . . ?
C20A C19 H19A 133.2 . . ?
C20 C19 H19A 108.4 . . ?
N2 C19 H19B 108.4 . . ?
C20A C19 H19B 67.1 . . ?
C20 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
N2 C19 H19C 107.8 . . ?
C20A C19 H19C 107.7 . . ?
C20 C19 H19C 135.7 . . ?
H19A C19 H19C 63.9 . . ?
H19B C19 H19C 46.1 . . ?
N2 C19 H19D 106.5 . . ?
C20A C19 H19D 109.9 . . ?
C20 C19 H19D 69.8 . . ?
H19A C19 H19D 44.5 . . ?
H19B C19 H19D 141.4 . . ?
H19C C19 H19D 106.9 . . ?
C21 C20 C19 125.0(10) . . ?
C21 C20 H19D 156.4 . . ?
C19 C20 H19D 37.7 . . ?
C21 C20 H20A 106.1 . . ?
C19 C20 H20A 106.1 . . ?
H19D C20 H20A 96.1 . . ?
C21 C20 H20B 106.1 . . ?
C19 C20 H20B 106.1 . . ?
H19D C20 H20B 74.3 . . ?
H20A C20 H20B 106.3 . . ?
C21 C20 H21C 37.7 . . ?
C19 C20 H21C 155.4 . . ?
H19D C20 H21C 147.6 . . ?
H20A C20 H21C 97.3 . . ?
H20B C20 H21C 73.7 . . ?
C19 C20A C21 121.5(11) . . ?
C19 C20A H20C 106.9 . . ?
C21 C20A H20C 106.9 . . ?
C19 C20A H20D 106.9 . . ?
C21 C20A H20D 106.9 . . ?
H20C C20A H20D 106.7 . . ?
C22 C21 C20 127.8(9) . . ?
C22 C21 C20A 98.1(9) . . ?
C20 C21 C20A 42.8(9) . . ?
C22 C21 H21A 105.4 . . ?
C20 C21 H21A 105.4 . . ?
C20A C21 H21A 148.2 . . ?
C22 C21 H21B 105.4 . . ?
C20 C21 H21B 105.4 . . ?
C20A C21 H21B 87.8 . . ?
H21A C21 H21B 106.0 . . ?
C22 C21 H21C 112.1 . . ?
C20 C21 H21C 74.6 . . ?
C20A C21 H21C 115.2 . . ?
H21A C21 H21C 35.4 . . ?
H21B C21 H21C 131.6 . . ?
C22 C21 H21D 111.9 . . ?
C20 C21 H21D 113.7 . . ?
C20A C21 H21D 109.7 . . ?
H21A C21 H21D 81.3 . . ?
H21B C21 H21D 24.7 . . ?
H21C C21 H21D 109.5 . . ?
C21 C22 N3 114.1(6) . . ?
C21 C22 H22A 108.7 . . ?
N3 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
N3 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
N3 C23 N4 111.3(5) . . ?
N3 C23 H23A 124.4 . . ?
N4 C23 H23A 124.4 . . ?
C25 C24 N3 106.5(5) . . ?
C25 C24 H24A 126.8 . . ?
N3 C24 H24A 126.8 . . ?
C24 C25 N4 109.5(5) . . ?
C24 C25 H25A 125.3 . . ?
N4 C25 H25A 125.3 . . ?
C31 C26 C27 119.6(4) . . ?
C31 C26 C32 121.3(4) . . ?
C27 C26 C32 119.1(4) . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 C33 119.0(4) . . ?
C28 C29 C33 121.6(4) . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C26 120.3(4) . . ?
C30 C31 H31A 119.8 . . ?
C26 C31 H31A 119.8 . . ?
O6 C32 O7 121.2(4) . . ?
O6 C32 C26 119.7(4) . . ?
O7 C32 C26 118.9(4) . . ?
O6 C32 Ni2 61.8(2) . . ?
O7 C32 Ni2 59.4(2) . . ?
C26 C32 Ni2 175.2(3) . . ?
O10 C33 C29 120.3(5) . . ?
O10 C33 C34 119.1(4) . . ?
C29 C33 C34 120.7(4) . . ?
C35 C34 C39 118.9(5) . . ?
C35 C34 C33 121.9(5) . . ?
C39 C34 C33 118.8(5) . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C35 C36 C37 120.0(5) . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C36 C37 C38 119.2(5) . . ?
C36 C37 C40 120.5(5) . . ?
C38 C37 C40 120.2(4) . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C38 C39 C34 119.9(5) . . ?
C38 C39 H39A 120.0 . . ?
C34 C39 H39A 120.0 . . ?
O8 C40 O9 121.0(4) . . ?
O8 C40 C37 119.8(4) . . ?
O9 C40 C37 119.2(4) . . ?
O8 C40 Ni2 59.6(2) . 4 ?
O9 C40 Ni2 61.6(3) . 4 ?
C37 C40 Ni2 173.5(4) . 4 ?
N5 C41 N6 111.3(4) . . ?
N5 C41 H41A 124.3 . . ?
N6 C41 H41A 124.3 . . ?
C43 C42 N5 109.8(4) . . ?
C43 C42 H42A 125.1 . . ?
N5 C42 H42A 125.1 . . ?
C42 C43 N6 105.6(5) . . ?
C42 C43 H43A 127.2 . . ?
N6 C43 H43A 127.2 . . ?
N6 C44 C45 112.7(5) . . ?
N6 C44 H44A 109.0 . . ?
C45 C44 H44A 109.0 . . ?
N6 C44 H44B 109.0 . . ?
C45 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C44 C45 C46 113.2(5) . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.8 . . ?
C47 C46 C45 108.8(5) . . ?
C47 C46 H46A 109.9 . . ?
C45 C46 H46A 109.9 . . ?
C47 C46 H46B 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C46 C47 N7 114.3(5) . . ?
C46 C47 H47A 108.7 . . ?
N7 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
N7 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
N8 C48 N7 110.7(5) . . ?
N8 C48 H48A 124.6 . . ?
N7 C48 H48A 124.6 . . ?
N7 C49 C50 106.5(5) . . ?
N7 C49 H49A 126.8 . . ?
C50 C49 H49A 126.8 . . ?
C49 C50 N8 108.8(6) . . ?
C49 C50 H50A 125.6 . . ?
N8 C50 H50A 125.6 . . ?
C17 N1 C16 106.0(5) . . ?
C17 N1 Ni1 123.3(4) . . ?
C16 N1 Ni1 129.8(4) . . ?
C18 N2 C17 105.5(6) . . ?
C18 N2 C19 124.1(8) . . ?
C17 N2 C19 129.7(9) . . ?
C23 N3 C24 107.8(4) . . ?
C23 N3 C22 126.9(5) . . ?
C24 N3 C22 125.2(5) . . ?
C23 N4 C25 105.0(4) . . ?
C23 N4 Ni1 125.1(4) . 3_455 ?
C25 N4 Ni1 129.3(3) . 3_455 ?
C41 N5 C42 105.6(4) . . ?
C41 N5 Ni2 126.4(3) . . ?
C42 N5 Ni2 128.1(3) . . ?
C41 N6 C43 107.7(4) . . ?
C41 N6 C44 128.4(4) . . ?
C43 N6 C44 123.8(4) . . ?
C48 N7 C49 108.6(5) . . ?
C48 N7 C47 125.0(6) . . ?
C49 N7 C47 125.6(6) . . ?
C48 N8 C50 105.4(5) . . ?
C48 N8 Ni2 123.4(3) . 3 ?
C50 N8 Ni2 130.4(4) . 3 ?
C7 O1 Ni1 89.4(3) . . ?
C7 O2 Ni1 87.4(3) . . ?
C15 O3 Ni1 86.1(3) . 2_554 ?
C15 O4 Ni1 91.8(3) . 2_554 ?
C32 O6 Ni2 87.6(3) . . ?
C32 O7 Ni2 89.3(3) . . ?
C40 O8 Ni2 89.5(3) . 4 ?
C40 O9 Ni2 87.4(3) . 4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.033(4) . ?
Ni1 N4 2.046(4) 3_545 ?
Ni1 O4 2.067(3) 2 ?
Ni1 O1 2.104(3) . ?
Ni1 O2 2.149(3) . ?
Ni1 O3 2.199(4) 2 ?
Ni1 C7 2.446(5) . ?
Ni1 C15 2.458(5) 2 ?
Ni2 N8 2.027(4) 3_445 ?
Ni2 N5 2.043(4) . ?
Ni2 O8 2.109(3) 4_454 ?
Ni2 O7 2.115(3) . ?
Ni2 O9 2.153(4) 4_454 ?
Ni2 O6 2.166(3) . ?
Ni2 C40 2.446(5) 4_454 ?
Ni2 C32 2.456(5) . ?
C1 C2 1.374(7) . ?
C1 C6 1.383(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.389(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.416(7) . ?
C3 C8 1.463(7) . ?
C4 C5 1.367(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.408(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.478(7) . ?
C7 O1 1.268(6) . ?
C7 O2 1.271(6) . ?
C8 O5 1.230(7) . ?
C8 C9 1.513(7) . ?
C9 C10 1.375(7) . ?
C9 C14 1.388(8) . ?
C10 C11 1.388(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.382(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.388(7) . ?
C12 C15 1.489(7) . ?
C13 C14 1.371(7) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 O3 1.261(6) . ?
C15 O4 1.265(7) . ?
C15 Ni1 2.458(5) 2_554 ?
C16 C18 1.348(10) . ?
C16 N1 1.354(8) . ?
C16 H16A 0.9300 . ?
C17 N1 1.291(7) . ?
C17 N2 1.355(8) . ?
C17 H17A 0.9300 . ?
C18 N2 1.360(11) . ?
C18 H18A 0.9300 . ?
C19 N2 1.418(11) . ?
C19 C20A 1.479(10) . ?
C19 C20 1.511(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C20 C21 1.467(8) . ?
C20 H19D 1.4874 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H21C 1.5292 . ?
C20A C21 1.548(10) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C21 C22 1.459(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9699 . ?
C21 H21D 0.9699 . ?
C22 N3 1.490(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N3 1.319(7) . ?
C23 N4 1.339(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.348(8) . ?
C24 N3 1.367(7) . ?
C24 H24A 0.9300 . ?
C25 N4 1.375(7) . ?
C25 H25A 0.9300 . ?
C26 C31 1.382(7) . ?
C26 C27 1.393(7) . ?
C26 C32 1.507(7) . ?
C27 C28 1.367(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.398(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.387(7) . ?
C29 C33 1.493(7) . ?
C30 C31 1.379(7) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 O6 1.253(6) . ?
C32 O7 1.275(6) . ?
C33 O10 1.221(7) . ?
C33 C34 1.500(7) . ?
C34 C35 1.384(7) . ?
C34 C39 1.391(7) . ?
C35 C36 1.378(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.385(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.386(8) . ?
C37 C40 1.496(7) . ?
C38 C39 1.385(8) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 O8 1.258(6) . ?
C40 O9 1.260(6) . ?
C40 Ni2 2.446(5) 4 ?
C41 N5 1.315(6) . ?
C41 N6 1.337(6) . ?
C41 H41A 0.9300 . ?
C42 C43 1.354(8) . ?
C42 N5 1.377(6) . ?
C42 H42A 0.9300 . ?
C43 N6 1.373(6) . ?
C43 H43A 0.9300 . ?
C44 N6 1.462(7) . ?
C44 C45 1.495(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.521(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.491(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 N7 1.510(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 N8 1.311(7) . ?
C48 N7 1.317(7) . ?
C48 H48A 0.9300 . ?
C49 N7 1.329(9) . ?
C49 C50 1.345(10) . ?
C49 H49A 0.9300 . ?
C50 N8 1.368(7) . ?
C50 H50A 0.9300 . ?
N4 Ni1 2.046(4) 3_455 ?
N8 Ni2 2.027(4) 3 ?
O3 Ni1 2.199(4) 2_554 ?
O4 Ni1 2.067(3) 2_554 ?
O8 Ni2 2.109(3) 4 ?
O9 Ni2 2.153(4) 4 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.4(8) . . . . ?
C1 C2 C3 C4 0.9(8) . . . . ?
C1 C2 C3 C8 -177.1(5) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C8 C3 C4 C5 178.7(5) . . . . ?
C3 C4 C5 C6 -1.7(8) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
C2 C1 C6 C7 -176.4(5) . . . . ?
C4 C5 C6 C1 1.2(8) . . . . ?
C4 C5 C6 C7 178.0(5) . . . . ?
C1 C6 C7 O1 156.8(5) . . . . ?
C5 C6 C7 O1 -19.9(7) . . . . ?
C1 C6 C7 O2 -21.9(7) . . . . ?
C5 C6 C7 O2 161.4(5) . . . . ?
C1 C6 C7 Ni1 72(4) . . . . ?
C5 C6 C7 Ni1 -104(4) . . . . ?
N1 Ni1 C7 O1 -0.6(4) . . . . ?
N4 Ni1 C7 O1 -102.6(3) 3_545 . . . ?
O4 Ni1 C7 O1 152.1(3) 2 . . . ?
O2 Ni1 C7 O1 176.0(4) . . . . ?
O3 Ni1 C7 O1 96.8(3) 2 . . . ?
C15 Ni1 C7 O1 121.3(3) 2 . . . ?
N1 Ni1 C7 O2 -176.7(3) . . . . ?
N4 Ni1 C7 O2 81.4(3) 3_545 . . . ?
O4 Ni1 C7 O2 -23.9(4) 2 . . . ?
O1 Ni1 C7 O2 -176.0(4) . . . . ?
O3 Ni1 C7 O2 -79.3(3) 2 . . . ?
C15 Ni1 C7 O2 -54.8(3) 2 . . . ?
N1 Ni1 C7 C6 87(4) . . . . ?
N4 Ni1 C7 C6 -15(4) 3_545 . . . ?
O4 Ni1 C7 C6 -121(4) 2 . . . ?
O1 Ni1 C7 C6 87(4) . . . . ?
O2 Ni1 C7 C6 -97(4) . . . . ?
O3 Ni1 C7 C6 -176(4) 2 . . . ?
C15 Ni1 C7 C6 -152(4) 2 . . . ?
C2 C3 C8 O5 151.4(6) . . . . ?
C4 C3 C8 O5 -26.6(8) . . . . ?
C2 C3 C8 C9 -27.3(8) . . . . ?
C4 C3 C8 C9 154.7(5) . . . . ?
O5 C8 C9 C10 -42.7(8) . . . . ?
C3 C8 C9 C10 136.1(5) . . . . ?
O5 C8 C9 C14 129.5(6) . . . . ?
C3 C8 C9 C14 -51.7(7) . . . . ?
C14 C9 C10 C11 -3.3(7) . . . . ?
C8 C9 C10 C11 168.7(5) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C10 C11 C12 C13 1.9(8) . . . . ?
C10 C11 C12 C15 -172.2(5) . . . . ?
C11 C12 C13 C14 0.1(8) . . . . ?
C15 C12 C13 C14 174.4(5) . . . . ?
C12 C13 C14 C9 -3.7(8) . . . . ?
C10 C9 C14 C13 5.3(8) . . . . ?
C8 C9 C14 C13 -167.1(5) . . . . ?
C11 C12 C15 O3 2.2(7) . . . . ?
C13 C12 C15 O3 -171.9(4) . . . . ?
C11 C12 C15 O4 -179.5(5) . . . . ?
C13 C12 C15 O4 6.4(7) . . . . ?
C11 C12 C15 Ni1 122(3) . . . 2_554 ?
C13 C12 C15 Ni1 -52(4) . . . 2_554 ?
N1 C16 C18 N2 3.7(8) . . . . ?
N2 C19 C20 C21 58.2(17) . . . . ?
C20A C19 C20 C21 -45.6(13) . . . . ?
N2 C19 C20A C21 -58(2) . . . . ?
C20 C19 C20A C21 40.6(12) . . . . ?
C19 C20 C21 C22 98.4(15) . . . . ?
C19 C20 C21 C20A 43.5(12) . . . . ?
C19 C20A C21 C22 178.2(16) . . . . ?
C19 C20A C21 C20 -42.5(12) . . . . ?
C20 C21 C22 N3 24.4(14) . . . . ?
C20A C21 C22 N3 58.6(12) . . . . ?
N3 C24 C25 N4 0.3(7) . . . . ?
C31 C26 C27 C28 4.4(7) . . . . ?
C32 C26 C27 C28 -173.2(4) . . . . ?
C26 C27 C28 C29 -4.6(7) . . . . ?
C27 C28 C29 C30 1.4(8) . . . . ?
C27 C28 C29 C33 -176.7(5) . . . . ?
C28 C29 C30 C31 2.0(8) . . . . ?
C33 C29 C30 C31 -179.9(5) . . . . ?
C29 C30 C31 C26 -2.1(8) . . . . ?
C27 C26 C31 C30 -1.1(8) . . . . ?
C32 C26 C31 C30 176.5(5) . . . . ?
C31 C26 C32 O6 162.6(5) . . . . ?
C27 C26 C32 O6 -19.9(7) . . . . ?
C31 C26 C32 O7 -21.3(7) . . . . ?
C27 C26 C32 O7 156.3(4) . . . . ?
C31 C26 C32 Ni2 -90(4) . . . . ?
C27 C26 C32 Ni2 87(4) . . . . ?
N8 Ni2 C32 O6 179.4(3) 3_445 . . . ?
N5 Ni2 C32 O6 82.5(3) . . . . ?
O8 Ni2 C32 O6 -24.1(4) 4_454 . . . ?
O7 Ni2 C32 O6 -178.8(4) . . . . ?
O9 Ni2 C32 O6 -79.7(3) 4_454 . . . ?
C40 Ni2 C32 O6 -55.4(3) 4_454 . . . ?
N8 Ni2 C32 O7 -1.9(3) 3_445 . . . ?
N5 Ni2 C32 O7 -98.7(3) . . . . ?
O8 Ni2 C32 O7 154.6(3) 4_454 . . . ?
O9 Ni2 C32 O7 99.0(3) 4_454 . . . ?
O6 Ni2 C32 O7 178.8(4) . . . . ?
C40 Ni2 C32 O7 123.4(3) 4_454 . . . ?
N8 Ni2 C32 C26 70(4) 3_445 . . . ?
N5 Ni2 C32 C26 -27(4) . . . . ?
O8 Ni2 C32 C26 -134(4) 4_454 . . . ?
O7 Ni2 C32 C26 71(4) . . . . ?
O9 Ni2 C32 C26 171(4) 4_454 . . . ?
O6 Ni2 C32 C26 -110(4) . . . . ?
C40 Ni2 C32 C26 -165(4) 4_454 . . . ?
C30 C29 C33 O10 -27.3(8) . . . . ?
C28 C29 C33 O10 150.8(6) . . . . ?
C30 C29 C33 C34 152.9(5) . . . . ?
C28 C29 C33 C34 -29.0(8) . . . . ?
O10 C33 C34 C35 138.0(6) . . . . ?
C29 C33 C34 C35 -42.2(7) . . . . ?
O10 C33 C34 C39 -35.0(8) . . . . ?
C29 C33 C34 C39 144.8(5) . . . . ?
C39 C34 C35 C36 2.9(8) . . . . ?
C33 C34 C35 C36 -170.2(5) . . . . ?
C34 C35 C36 C37 -3.8(8) . . . . ?
C35 C36 C37 C38 1.3(8) . . . . ?
C35 C36 C37 C40 177.2(5) . . . . ?
C36 C37 C38 C39 2.1(8) . . . . ?
C40 C37 C38 C39 -173.8(5) . . . . ?
C37 C38 C39 C34 -3.0(9) . . . . ?
C35 C34 C39 C38 0.5(8) . . . . ?
C33 C34 C39 C38 173.8(5) . . . . ?
C36 C37 C40 O8 -2.4(7) . . . . ?
C38 C37 C40 O8 173.5(5) . . . . ?
C36 C37 C40 O9 -179.9(4) . . . . ?
C38 C37 C40 O9 -4.0(7) . . . . ?
C36 C37 C40 Ni2 -85(3) . . . 4 ?
C38 C37 C40 Ni2 91(3) . . . 4 ?
N5 C42 C43 N6 0.2(6) . . . . ?
N6 C44 C45 C46 73.9(6) . . . . ?
C44 C45 C46 C47 -179.1(5) . . . . ?
C45 C46 C47 N7 -167.0(6) . . . . ?
N7 C49 C50 N8 -1.8(9) . . . . ?
N2 C17 N1 C16 -0.6(7) . . . . ?
N2 C17 N1 Ni1 169.9(4) . . . . ?
C18 C16 N1 C17 -1.9(7) . . . . ?
C18 C16 N1 Ni1 -171.6(5) . . . . ?
N4 Ni1 N1 C17 126.3(4) 3_545 . . . ?
O4 Ni1 N1 C17 -134.5(4) 2 . . . ?
O1 Ni1 N1 C17 24.7(4) . . . . ?
O2 Ni1 N1 C17 19.8(8) . . . . ?
O3 Ni1 N1 C17 -72.7(4) 2 . . . ?
C7 Ni1 N1 C17 25.1(5) . . . . ?
C15 Ni1 N1 C17 -103.4(4) 2 . . . ?
N4 Ni1 N1 C16 -65.6(5) 3_545 . . . ?
O4 Ni1 N1 C16 33.5(5) 2 . . . ?
O1 Ni1 N1 C16 -167.2(5) . . . . ?
O2 Ni1 N1 C16 -172.1(5) . . . . ?
O3 Ni1 N1 C16 95.4(5) 2 . . . ?
C7 Ni1 N1 C16 -166.9(5) . . . . ?
C15 Ni1 N1 C16 64.7(5) 2 . . . ?
C16 C18 N2 C17 -3.9(8) . . . . ?
C16 C18 N2 C19 167.7(8) . . . . ?
N1 C17 N2 C18 2.9(7) . . . . ?
N1 C17 N2 C19 -168.1(7) . . . . ?
C20A C19 N2 C18 138.7(11) . . . . ?
C20 C19 N2 C18 90.1(12) . . . . ?
C20A C19 N2 C17 -51.9(15) . . . . ?
C20 C19 N2 C17 -100.5(12) . . . . ?
N4 C23 N3 C24 1.8(6) . . . . ?
N4 C23 N3 C22 177.0(5) . . . . ?
C25 C24 N3 C23 -1.3(6) . . . . ?
C25 C24 N3 C22 -176.5(5) . . . . ?
C21 C22 N3 C23 -105.9(8) . . . . ?
C21 C22 N3 C24 68.4(9) . . . . ?
N3 C23 N4 C25 -1.6(6) . . . . ?
N3 C23 N4 Ni1 -173.0(3) . . . 3_455 ?
C24 C25 N4 C23 0.7(6) . . . . ?
C24 C25 N4 Ni1 171.7(4) . . . 3_455 ?
N6 C41 N5 C42 -1.1(5) . . . . ?
N6 C41 N5 Ni2 178.8(3) . . . . ?
C43 C42 N5 C41 0.5(6) . . . . ?
C43 C42 N5 Ni2 -179.4(3) . . . . ?
N8 Ni2 N5 C41 -167.8(4) 3_445 . . . ?
O8 Ni2 N5 C41 93.7(4) 4_454 . . . ?
O7 Ni2 N5 C41 -71.3(4) . . . . ?
O9 Ni2 N5 C41 72.9(6) 4_454 . . . ?
O6 Ni2 N5 C41 -9.8(4) . . . . ?
C40 Ni2 N5 C41 86.7(4) 4_454 . . . ?
C32 Ni2 N5 C41 -40.2(4) . . . . ?
N8 Ni2 N5 C42 12.0(4) 3_445 . . . ?
O8 Ni2 N5 C42 -86.5(4) 4_454 . . . ?
O7 Ni2 N5 C42 108.5(4) . . . . ?
O9 Ni2 N5 C42 -107.3(5) 4_454 . . . ?
O6 Ni2 N5 C42 170.0(4) . . . . ?
C40 Ni2 N5 C42 -93.5(4) 4_454 . . . ?
C32 Ni2 N5 C42 139.6(4) . . . . ?
N5 C41 N6 C43 1.2(6) . . . . ?
N5 C41 N6 C44 -179.9(5) . . . . ?
C42 C43 N6 C41 -0.9(6) . . . . ?
C42 C43 N6 C44 -179.8(5) . . . . ?
C45 C44 N6 C41 -113.3(6) . . . . ?
C45 C44 N6 C43 65.4(7) . . . . ?
N8 C48 N7 C49 -0.4(8) . . . . ?
N8 C48 N7 C47 169.8(6) . . . . ?
C50 C49 N7 C48 1.4(9) . . . . ?
C50 C49 N7 C47 -168.8(6) . . . . ?
C46 C47 N7 C48 56.9(9) . . . . ?
C46 C47 N7 C49 -134.5(7) . . . . ?
N7 C48 N8 C50 -0.7(7) . . . . ?
N7 C48 N8 Ni2 -170.9(4) . . . 3 ?
C49 C50 N8 C48 1.5(8) . . . . ?
C49 C50 N8 Ni2 170.8(5) . . . 3 ?
O2 C7 O1 Ni1 4.0(5) . . . . ?
C6 C7 O1 Ni1 -174.6(4) . . . . ?
N1 Ni1 O1 C7 179.5(3) . . . . ?
N4 Ni1 O1 C7 81.6(3) 3_545 . . . ?
O4 Ni1 O1 C7 -56.5(5) 2 . . . ?
O2 Ni1 O1 C7 -2.3(3) . . . . ?
O3 Ni1 O1 C7 -86.3(3) 2 . . . ?
C15 Ni1 O1 C7 -75.8(3) 2 . . . ?
O1 C7 O2 Ni1 -4.0(4) . . . . ?
C6 C7 O2 Ni1 174.7(4) . . . . ?
N1 Ni1 O2 C7 7.8(6) . . . . ?
N4 Ni1 O2 C7 -99.8(3) 3_545 . . . ?
O4 Ni1 O2 C7 161.8(3) 2 . . . ?
O1 Ni1 O2 C7 2.3(3) . . . . ?
O3 Ni1 O2 C7 101.2(3) 2 . . . ?
C15 Ni1 O2 C7 131.4(3) 2 . . . ?
O4 C15 O3 Ni1 -4.8(5) . . . 2_554 ?
C12 C15 O3 Ni1 173.5(4) . . . 2_554 ?
O3 C15 O4 Ni1 5.1(5) . . . 2_554 ?
C12 C15 O4 Ni1 -173.2(4) . . . 2_554 ?
O7 C32 O6 Ni2 -1.2(4) . . . . ?
C26 C32 O6 Ni2 174.8(4) . . . . ?
N8 Ni2 O6 C32 -1.3(6) 3_445 . . . ?
N5 Ni2 O6 C32 -97.9(3) . . . . ?
O8 Ni2 O6 C32 161.9(3) 4_454 . . . ?
O7 Ni2 O6 C32 0.7(3) . . . . ?
O9 Ni2 O6 C32 101.2(3) 4_454 . . . ?
C40 Ni2 O6 C32 131.4(3) 4_454 . . . ?
O6 C32 O7 Ni2 1.3(5) . . . . ?
C26 C32 O7 Ni2 -174.8(4) . . . . ?
N8 Ni2 O7 C32 178.5(3) 3_445 . . . ?
N5 Ni2 O7 C32 84.1(3) . . . . ?
O8 Ni2 O7 C32 -54.9(5) 4_454 . . . ?
O9 Ni2 O7 C32 -84.7(3) 4_454 . . . ?
O6 Ni2 O7 C32 -0.7(3) . . . . ?
C40 Ni2 O7 C32 -74.7(3) 4_454 . . . ?
O9 C40 O8 Ni2 4.8(5) . . . 4 ?
C37 C40 O8 Ni2 -172.6(4) . . . 4 ?
O8 C40 O9 Ni2 -4.7(5) . . . 4 ?
C37 C40 O9 Ni2 172.7(4) . . . 4 ?
