#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:19:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051899.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_7051899
loop_
_publ_author_name
'Norret, Marck'
'Makha, Mohamed'
'Sobolev, Alexandre N.'
'Raston, Colin L.'
_publ_section_title
;
 Controlling the confinement of fullerene C60 molecules using a saddle
 shape Ni(ii) macrocycle
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              808
_journal_paper_doi               10.1039/b718937k
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C60, 2(C46 H38 N4 Ni), 5(C7 H8)'
_chemical_formula_sum            'C187 H116 N8 Ni2'
_chemical_formula_weight         2592.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 95.576(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   13.7015(8)
_cell_length_b                   14.3052(15)
_cell_length_c                   32.130(4)
_cell_measurement_reflns_used    8018
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.4996
_cell_measurement_theta_min      2.4940
_cell_volume                     6267.8(11)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S, Sapphire CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            41816
_diffrn_reflns_theta_full        22.55
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1684
_refine_ls_number_reflns         8193
_refine_ls_number_restraints     1476
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0940P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                4864
_reflns_number_total             8193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718937k.txt
_cod_data_source_block           clrni22
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7051899
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7331(11) 0.7863(10) 0.4603(4) 0.035(4) Uani 1 1 d DU . .
C2 C 0.7305(12) 0.8828(11) 0.4657(4) 0.056(5) Uani 1 1 d DU . .
C3 C 0.6587(11) 0.9173(11) 0.4298(5) 0.066(5) Uani 1 1 d DU . .
C4 C 0.6205(10) 0.8415(11) 0.4061(5) 0.061(5) Uani 1 1 d DU . .
C5 C 0.6647(10) 0.7596(10) 0.4236(4) 0.057(5) Uani 1 1 d DU . .
C6 C 0.6121(9) 0.6779(10) 0.4245(4) 0.037(4) Uani 1 1 d DU . .
C7 C 0.6195(12) 0.6157(13) 0.4599(5) 0.078(6) Uani 1 1 d DU . .
C8 C 0.6839(13) 0.6388(13) 0.4929(5) 0.086(7) Uani 1 1 d DU . .
C9 C 0.7430(12) 0.7224(10) 0.4929(4) 0.042(5) Uani 1 1 d DU . .
C10 C 0.7509(11) 0.7612(10) 0.5346(4) 0.033(5) Uani 1 1 d DU . .
C11 C 0.7480(12) 0.8568(10) 0.5390(5) 0.043(6) Uani 1 1 d DU . .
C12 C 0.7364(14) 0.9194(12) 0.5041(5) 0.076(7) Uani 1 1 d DU . .
C13 C 0.6717(12) 0.9985(12) 0.5130(5) 0.058(5) Uani 1 1 d DU . .
C14 C 0.6085(12) 1.0325(13) 0.4816(5) 0.076(6) Uani 1 1 d DU . .
C15 C 0.6038(11) 0.9914(12) 0.4389(5) 0.072(6) Uani 1 1 d DU . .
C16 C 0.5012(11) 0.9932(13) 0.4231(5) 0.075(6) Uani 1 1 d DU . .
C17 C 0.4589(10) 0.9193(11) 0.3995(5) 0.058(5) Uani 1 1 d DU . .
C18 C 0.5197(10) 0.8387(11) 0.3910(5) 0.051(5) Uani 1 1 d DU . .
C19 C 0.4640(11) 0.7545(11) 0.3928(5) 0.064(5) Uani 1 1 d DU . .
C20 C 0.5052(10) 0.6707(11) 0.4087(5) 0.065(5) Uani 1 1 d DU . .
C21 C 0.4527(10) 0.6137(12) 0.4354(5) 0.059(5) Uani 1 1 d DU . .
C22 C 0.5244(10) 0.5771(11) 0.4677(4) 0.057(5) Uani 1 1 d DU . .
C23 C 0.4938(12) 0.5689(12) 0.5089(4) 0.075(6) Uani 1 1 d DU . .
C24 C 0.5623(11) 0.5936(14) 0.5435(5) 0.087(7) Uani 1 1 d DU . .
C25 C 0.6538(11) 0.6251(11) 0.5338(5) 0.054(5) Uani 1 1 d DU . .
C26 C 0.6948(13) 0.7011(11) 0.5607(5) 0.063(6) Uani 1 1 d DU . .
C27 C 0.6424(11) 0.7398(11) 0.5904(5) 0.059(5) Uani 1 1 d DU . .
C28 C 0.6418(10) 0.8398(11) 0.5959(5) 0.044(4) Uani 1 1 d DU . .
C29 C 0.6915(11) 0.8981(10) 0.5712(5) 0.048(5) Uani 1 1 d DU . .
C30 C 0.6475(11) 0.9849(11) 0.5549(5) 0.064(5) Uani 1 1 d DU . .
C31 C 0.5513(10) 1.0115(11) 0.5635(5) 0.054(5) Uani 1 1 d DU . .
C32 C 0.4811(10) 1.0452(11) 0.5302(4) 0.052(4) Uani 1 1 d DU . .
C33 C 0.5111(14) 1.0584(12) 0.4906(5) 0.090(6) Uani 1 1 d DU . .
C34 C 0.4442(12) 1.0318(15) 0.4541(6) 0.102(8) Uani 1 1 d DU . .
C35 C 0.3521(12) 1.0015(12) 0.4619(5) 0.059(5) Uani 1 1 d DU . .
C36 C 0.3113(11) 0.9255(11) 0.4361(5) 0.052(5) Uani 1 1 d DU . .
C37 C 0.3628(10) 0.8842(10) 0.4065(5) 0.049(4) Uani 1 1 d DU . .
C38 C 0.3638(10) 0.7833(10) 0.4026(4) 0.037(4) Uani 1 1 d DU . .
C39 C 0.3152(11) 0.7245(10) 0.4271(5) 0.045(5) Uani 1 1 d DU . .
C40 C 0.3567(9) 0.6387(10) 0.4451(4) 0.039(4) Uani 1 1 d DU . .
C41 C 0.3308(11) 0.6292(12) 0.4871(5) 0.059(5) Uani 1 1 d DU . .
C42 C 0.3945(10) 0.5918(11) 0.5177(4) 0.057(5) Uani 1 1 d DU . .
C43 C 0.4021(10) 0.6371(11) 0.5589(5) 0.052(5) Uani 1 1 d DU . .
C44 C 0.5061(11) 0.6335(12) 0.5740(5) 0.070(6) Uani 1 1 d DU . .
C45 C 0.5473(11) 0.7061(11) 0.5980(5) 0.064(5) Uani 1 1 d DU . .
C46 C 0.4848(9) 0.7867(10) 0.6069(4) 0.041(4) Uani 1 1 d DU . .
C47 C 0.5428(10) 0.8683(10) 0.6056(5) 0.060(5) Uani 1 1 d DU . .
C48 C 0.5000(11) 0.9514(12) 0.5901(5) 0.077(6) Uani 1 1 d DU . .
C49 C 0.3956(10) 0.9488(11) 0.5735(5) 0.055(5) Uani 1 1 d DU . .
C50 C 0.3842(12) 1.0099(14) 0.5370(5) 0.087(7) Uani 1 1 d DU . .
C51 C 0.3204(12) 0.9880(12) 0.5033(5) 0.070(6) Uani 1 1 d DU . .
C52 C 0.2636(10) 0.9031(10) 0.5041(4) 0.037(4) Uani 1 1 d DU . .
C53 C 0.2576(13) 0.8670(11) 0.4623(5) 0.049(6) Uani 1 1 d DU . .
C54 C 0.2602(14) 0.7702(11) 0.4577(5) 0.057(7) Uani 1 1 d DU . .
C55 C 0.2694(13) 0.7098(12) 0.4942(5) 0.058(6) Uani 1 1 d DU . .
C56 C 0.2732(12) 0.7457(11) 0.5327(5) 0.054(5) Uani 1 1 d DU . .
C57 C 0.3432(13) 0.7087(12) 0.5676(6) 0.095(7) Uani 1 1 d DU . .
C58 C 0.3860(10) 0.7844(11) 0.5905(5) 0.063(5) Uani 1 1 d DU . .
C59 C 0.3424(12) 0.8680(12) 0.5743(5) 0.081(6) Uani 1 1 d DU . .
C60 C 0.2721(11) 0.8438(11) 0.5378(4) 0.045(4) Uani 1 1 d DU . .
Ni1A Ni 0.37469(19) 0.91969(16) 0.30124(8) 0.0188(6) Uani 1 1 d U . .
N1A N 0.3573(11) 0.7938(11) 0.2889(4) 0.017(4) Uani 1 1 d U . .
N2A N 0.2423(10) 0.9160(10) 0.3136(4) 0.014(4) Uani 1 1 d U . .
N3A N 0.3890(9) 1.0477(10) 0.3135(4) 0.009(3) Uani 1 1 d U . .
N4A N 0.5070(10) 0.9220(10) 0.2923(4) 0.011(3) Uani 1 1 d U . .
C1A C 0.4897(13) 0.7825(14) 0.2489(6) 0.023(5) Uani 1 1 d U . .
H1AA H 0.5183 0.7495 0.2275 0.028 Uiso 1 1 calc R . .
C2A C 0.3995(11) 0.7457(13) 0.2621(5) 0.021(4) Uani 1 1 d U . .
C3A C 0.2797(13) 0.7505(14) 0.3078(5) 0.022(5) Uani 1 1 d U . .
C4A C 0.2721(14) 0.6556(15) 0.3185(6) 0.032(5) Uani 1 1 d U . .
H4AA H 0.3160 0.6093 0.3102 0.039 Uiso 1 1 calc R . .
C5A C 0.1941(14) 0.6344(15) 0.3426(6) 0.030(5) Uani 1 1 d U . .
H5AA H 0.1851 0.5702 0.3488 0.036 Uiso 1 1 calc R . .
C6A C 0.1289(12) 0.6972(11) 0.3583(5) 0.012(4) Uani 1 1 d U . .
H6AA H 0.0791 0.6770 0.3749 0.014 Uiso 1 1 calc R . .
C7A C 0.1412(15) 0.7943(16) 0.3480(6) 0.036(6) Uani 1 1 d U . .
H7AA H 0.0986 0.8389 0.3586 0.043 Uiso 1 1 calc R . .
C8A C 0.2103(12) 0.8250(12) 0.3242(5) 0.017(4) Uani 1 1 d U . .
C9A C 0.1853(14) 0.9838(15) 0.3093(6) 0.033(5) Uani 1 1 d U . .
C10A C 0.2159(12) 1.0797(12) 0.3080(5) 0.015(4) Uani 1 1 d U . .
H10A H 0.1671 1.1270 0.3073 0.018 Uiso 1 1 calc R . .
C11A C 0.3147(14) 1.1074(14) 0.3078(6) 0.027(5) Uani 1 1 d U . .
C12A C 0.4941(14) 1.0719(14) 0.3247(6) 0.031(5) Uani 1 1 d U . .
C13A C 0.5276(12) 1.1481(13) 0.3450(5) 0.015(4) Uani 1 1 d U . .
H13A H 0.4832 1.1957 0.3515 0.019 Uiso 1 1 calc R . .
C14A C 0.6284(13) 1.1584(14) 0.3569(5) 0.023(5) Uani 1 1 d U . .
H14A H 0.6546 1.2115 0.3718 0.028 Uiso 1 1 calc R . .
C15A C 0.6866(17) 1.0860(16) 0.3455(7) 0.047(6) Uani 1 1 d U . .
H15A H 0.7552 1.0927 0.3527 0.057 Uiso 1 1 calc R . .
C16A C 0.6537(12) 0.9982(12) 0.3231(5) 0.017(4) Uani 1 1 d U . .
H16A H 0.6970 0.9481 0.3186 0.020 Uiso 1 1 calc R . .
C17A C 0.5593(12) 0.9966(12) 0.3102(5) 0.014(4) Uani 1 1 d U . .
C18A C 0.5435(13) 0.8708(14) 0.2666(6) 0.028(5) Uani 1 1 d U . .
C19A C 0.6442(12) 0.8763(13) 0.2497(5) 0.017(4) Uani 1 1 d U . .
H19A H 0.6364 0.8569 0.2200 0.020 Uiso 1 1 calc R . .
H19B H 0.6652 0.9425 0.2505 0.020 Uiso 1 1 calc R . .
C20A C 0.7226(13) 0.8212(12) 0.2711(5) 0.015(5) Uani 1 1 d U . .
C21A C 0.7155(16) 0.7653(17) 0.3080(6) 0.049(6) Uani 1 1 d U . .
H21A H 0.6567 0.7661 0.3214 0.059 Uiso 1 1 calc R . .
C22A C 0.7903(14) 0.7127(15) 0.3233(6) 0.031(5) Uani 1 1 d U . .
H22A H 0.7821 0.6710 0.3457 0.037 Uiso 1 1 calc R . .
C23A C 0.8801(14) 0.7180(14) 0.3070(6) 0.032(5) Uani 1 1 d U . .
H23A H 0.9327 0.6798 0.3185 0.039 Uiso 1 1 calc R . .
C24A C 0.8938(13) 0.7745(12) 0.2761(5) 0.021(4) Uani 1 1 d U . .
H24A H 0.9564 0.7811 0.2660 0.025 Uiso 1 1 calc R . .
C25A C 0.8130(15) 0.8243(15) 0.2587(7) 0.040(6) Uani 1 1 d U . .
H25A H 0.8229 0.8644 0.2359 0.048 Uiso 1 1 calc R . .
C26A C 0.3757(14) 0.6533(14) 0.2438(6) 0.023(5) Uani 1 1 d U . .
H26A H 0.3807 0.6584 0.2133 0.028 Uiso 1 1 calc R . .
H26B H 0.3059 0.6408 0.2474 0.028 Uiso 1 1 calc R . .
C27A C 0.4334(13) 0.5673(12) 0.2590(5) 0.015(4) Uani 1 1 d U . .
C28A C 0.5010(14) 0.5713(14) 0.2927(6) 0.029(5) Uani 1 1 d U . .
H28A H 0.5168 0.6303 0.3051 0.035 Uiso 1 1 calc R . .
C29A C 0.5499(16) 0.4885(16) 0.3103(7) 0.050(6) Uani 1 1 d U . .
H29A H 0.5938 0.4898 0.3351 0.059 Uiso 1 1 calc R . .
C30A C 0.5282(16) 0.4112(16) 0.2891(7) 0.046(6) Uani 1 1 d U . .
H30A H 0.5642 0.3561 0.2969 0.055 Uiso 1 1 calc R . .
C31A C 0.4509(12) 0.4059(13) 0.2537(5) 0.022(4) Uani 1 1 d U . .
H31A H 0.4294 0.3495 0.2402 0.027 Uiso 1 1 calc R . .
C32A C 0.4155(14) 0.4886(14) 0.2434(6) 0.036(5) Uani 1 1 d U . .
H32A H 0.3679 0.4888 0.2198 0.044 Uiso 1 1 calc R . .
C33A C 0.0677(13) 0.9793(14) 0.3126(6) 0.029(5) Uani 1 1 d U . .
H33A H 0.0353 1.0253 0.2928 0.034 Uiso 1 1 calc R . .
H33B H 0.0439 0.9165 0.3036 0.034 Uiso 1 1 calc R . .
C34A C 0.0362(12) 0.9983(12) 0.3553(5) 0.019(4) Uani 1 1 d U . .
C35A C 0.0899(14) 1.0270(13) 0.3882(5) 0.026(5) Uani 1 1 d U . .
H35A H 0.1570 1.0408 0.3860 0.031 Uiso 1 1 calc R . .
C36A C 0.0522(14) 1.0384(14) 0.4272(5) 0.026(5) Uani 1 1 d U . .
H36A H 0.0897 1.0679 0.4499 0.032 Uiso 1 1 calc R . .
C37A C -0.0429(14) 1.0048(14) 0.4312(6) 0.037(5) Uani 1 1 d U . .
H37A H -0.0683 1.0071 0.4577 0.045 Uiso 1 1 calc R . .
C38A C -0.1019(12) 0.9671(12) 0.3961(5) 0.019(4) Uani 1 1 d U . .
H38A H -0.1675 0.9469 0.3976 0.022 Uiso 1 1 calc R . .
C39A C -0.0607(14) 0.9626(14) 0.3631(6) 0.032(5) Uani 1 1 d U . .
H39A H -0.0968 0.9323 0.3402 0.039 Uiso 1 1 calc R . .
C40A C 0.3337(12) 1.2096(12) 0.3090(5) 0.015(4) Uani 1 1 d U . .
H40A H 0.2896 1.2387 0.2864 0.018 Uiso 1 1 calc R . .
H40B H 0.4017 1.2196 0.3020 0.018 Uiso 1 1 calc R . .
C41A C 0.3216(14) 1.2633(15) 0.3494(6) 0.032(5) Uani 1 1 d U . .
C42A C 0.3082(14) 1.2229(15) 0.3831(6) 0.035(5) Uani 1 1 d U . .
H42A H 0.2975 1.1573 0.3818 0.042 Uiso 1 1 calc R . .
C43A C 0.3076(14) 1.2667(16) 0.4237(6) 0.043(6) Uani 1 1 d U . .
H43A H 0.3043 1.2323 0.4488 0.052 Uiso 1 1 calc R . .
C44A C 0.3122(13) 1.3638(15) 0.4224(6) 0.034(5) Uani 1 1 d U . .
H44A H 0.3059 1.3979 0.4474 0.041 Uiso 1 1 calc R . .
C45A C 0.3244(15) 1.4085(17) 0.3892(7) 0.049(6) Uani 1 1 d U . .
H45A H 0.3312 1.4745 0.3911 0.058 Uiso 1 1 calc R . .
C46A C 0.3285(15) 1.3656(15) 0.3486(7) 0.041(6) Uani 1 1 d U . .
H46A H 0.3351 1.4003 0.3238 0.050 Uiso 1 1 calc R . .
Ni1B Ni 0.63312(19) 0.91902(17) 0.69438(8) 0.0186(6) Uani 1 1 d U . .
N1B N 0.6486(11) 0.7914(11) 0.7068(4) 0.021(4) Uani 1 1 d U . .
N2B N 0.7643(11) 0.9134(11) 0.6843(4) 0.022(4) Uani 1 1 d U . .
N3B N 0.6148(11) 1.0457(12) 0.6847(4) 0.027(4) Uani 1 1 d U . .
N4B N 0.5030(11) 0.9240(11) 0.7066(4) 0.023(4) Uani 1 1 d U . .
C1B C 0.5079(12) 0.7871(13) 0.7463(5) 0.015(4) Uani 1 1 d U . .
H1BA H 0.4810 0.7555 0.7686 0.018 Uiso 1 1 calc R . .
C2B C 0.5884(11) 0.7482(12) 0.7344(5) 0.014(4) Uani 1 1 d U . .
C3B C 0.7285(12) 0.7546(13) 0.6865(5) 0.014(4) Uani 1 1 d U . .
C4B C 0.7412(11) 0.6628(12) 0.6754(5) 0.010(4) Uani 1 1 d U . .
H4BA H 0.6979 0.6167 0.6843 0.012 Uiso 1 1 calc R . .
C5B C 0.8152(12) 0.6356(13) 0.6517(5) 0.017(4) Uani 1 1 d U . .
H5BA H 0.8232 0.5727 0.6432 0.020 Uiso 1 1 calc R . .
C6B C 0.8765(15) 0.7062(15) 0.6412(6) 0.033(5) Uani 1 1 d U . .
H6BA H 0.9297 0.6893 0.6258 0.039 Uiso 1 1 calc R . .
C7B C 0.8676(12) 0.7952(13) 0.6506(5) 0.011(4) Uani 1 1 d U . .
H7BA H 0.9109 0.8415 0.6418 0.013 Uiso 1 1 calc R . .
C8B C 0.7856(13) 0.8188(12) 0.6758(5) 0.016(4) Uani 1 1 d U . .
C9B C 0.8252(11) 0.9917(11) 0.6851(4) 0.007(4) Uiso 1 1 d . . .
C10B C 0.7845(13) 1.0771(13) 0.6932(5) 0.021(4) Uani 1 1 d U . .
H10B H 0.8296 1.1215 0.7059 0.025 Uiso 1 1 calc R . .
C11B C 0.6880(12) 1.1095(13) 0.6861(5) 0.012(4) Uani 1 1 d U . .
C12B C 0.5175(11) 1.0693(11) 0.6755(5) 0.006(4) Uani 1 1 d U . .
C13B C 0.4740(14) 1.1468(15) 0.6518(6) 0.031(5) Uani 1 1 d U . .
H13B H 0.5147 1.1954 0.6432 0.037 Uiso 1 1 calc R . .
C14B C 0.3763(14) 1.1512(15) 0.6417(6) 0.030(5) Uani 1 1 d U . .
H14B H 0.3516 1.2046 0.6266 0.036 Uiso 1 1 calc R . .
C15B C 0.3110(12) 1.0868(11) 0.6512(5) 0.009(4) Uani 1 1 d U . .
H15B H 0.2426 1.0939 0.6438 0.011 Uiso 1 1 calc R . .
C16B C 0.3488(12) 1.0120(12) 0.6717(5) 0.019(4) Uani 1 1 d U . .
H16B H 0.3064 0.9629 0.6786 0.022 Uiso 1 1 calc R . .
C17B C 0.4553(12) 1.0040(13) 0.6840(5) 0.023(5) Uani 1 1 d U . .
C18B C 0.4606(12) 0.8591(12) 0.7332(4) 0.011(4) Uani 1 1 d U . .
C19B C 0.3617(14) 0.8824(15) 0.7476(6) 0.033(5) Uani 1 1 d U . .
H19C H 0.3471 0.9493 0.7421 0.040 Uiso 1 1 calc R . .
H19D H 0.3640 0.8723 0.7782 0.040 Uiso 1 1 calc R . .
C20B C 0.2769(14) 0.8207(13) 0.7248(6) 0.024(5) Uani 1 1 d U . .
C21B C 0.2967(12) 0.7648(12) 0.6922(5) 0.016(4) Uani 1 1 d U . .
H21B H 0.3619 0.7620 0.6846 0.019 Uiso 1 1 calc R . .
C22B C 0.2216(13) 0.7097(14) 0.6688(6) 0.028(5) Uani 1 1 d U . .
H22B H 0.2355 0.6735 0.6453 0.034 Uiso 1 1 calc R . .
C23B C 0.1274(13) 0.7123(13) 0.6823(5) 0.029(5) Uani 1 1 d U . .
H23B H 0.0750 0.6786 0.6678 0.035 Uiso 1 1 calc R . .
C24B C 0.1119(16) 0.7651(15) 0.7174(6) 0.041(6) Uani 1 1 d U . .
H24B H 0.0487 0.7622 0.7271 0.049 Uiso 1 1 calc R . .
C25B C 0.1824(12) 0.8224(11) 0.7396(5) 0.015(4) Uani 1 1 d U . .
H25B H 0.1680 0.8594 0.7628 0.017 Uiso 1 1 calc R . .
C26B C 0.6287(15) 0.6536(15) 0.7536(6) 0.031(5) Uani 1 1 d U . .
H26C H 0.6995 0.6488 0.7500 0.038 Uiso 1 1 calc R . .
H26D H 0.6216 0.6534 0.7840 0.038 Uiso 1 1 calc R . .
C27B C 0.5779(14) 0.5716(14) 0.7343(6) 0.027(5) Uani 1 1 d U . .
C28B C 0.5006(14) 0.5744(14) 0.7020(6) 0.027(5) Uani 1 1 d U . .
H28B H 0.4827 0.6311 0.6879 0.033 Uiso 1 1 calc R . .
C29B C 0.4512(13) 0.4910(13) 0.6913(5) 0.025(4) Uani 1 1 d U . .
H29B H 0.3977 0.4938 0.6702 0.029 Uiso 1 1 calc R . .
C30B C 0.4746(14) 0.4027(13) 0.7096(6) 0.026(5) Uani 1 1 d U . .
H30B H 0.4413 0.3474 0.7000 0.031 Uiso 1 1 calc R . .
C31B C 0.5434(16) 0.4012(17) 0.7399(7) 0.054(7) Uani 1 1 d U . .
H31B H 0.5558 0.3427 0.7534 0.064 Uiso 1 1 calc R . .
C32B C 0.6038(12) 0.4788(12) 0.7558(5) 0.017(4) Uani 1 1 d U . .
H32B H 0.6551 0.4723 0.7777 0.021 Uiso 1 1 calc R . .
C33B C 0.9299(11) 0.9825(12) 0.6855(5) 0.012(4) Uani 1 1 d U . .
H33C H 0.9491 0.9218 0.6986 0.015 Uiso 1 1 calc R . .
H33D H 0.9608 1.0322 0.7037 0.015 Uiso 1 1 calc R . .
C34B C 0.9740(12) 0.9876(12) 0.6433(5) 0.018(4) Uani 1 1 d U . .
C35B C 0.9148(15) 1.0371(15) 0.6085(6) 0.037(5) Uani 1 1 d U . .
H35B H 0.8542 1.0661 0.6128 0.045 Uiso 1 1 calc R . .
C36B C 0.9510(17) 1.0393(17) 0.5700(7) 0.050(6) Uani 1 1 d U . .
H36B H 0.9095 1.0612 0.5466 0.060 Uiso 1 1 calc R . .
C37B C 1.0423(15) 1.0120(14) 0.5641(6) 0.038(5) Uani 1 1 d U . .
H37B H 1.0663 1.0193 0.5375 0.045 Uiso 1 1 calc R . .
C38B C 1.0988(16) 0.9747(16) 0.5955(7) 0.053(6) Uani 1 1 d U . .
H38B H 1.1629 0.9546 0.5908 0.064 Uiso 1 1 calc R . .
C39B C 1.0647(13) 0.9626(13) 0.6392(5) 0.023(4) Uani 1 1 d U . .
H39B H 1.1067 0.9385 0.6620 0.028 Uiso 1 1 calc R . .
C40B C 0.6763(13) 1.2181(13) 0.6905(5) 0.023(5) Uani 1 1 d U . .
H40C H 0.6115 1.2321 0.7002 0.027 Uiso 1 1 calc R . .
H40D H 0.7274 1.2419 0.7118 0.027 Uiso 1 1 calc R . .
C41B C 0.6851(12) 1.2666(13) 0.6497(5) 0.016(4) Uani 1 1 d U . .
C42B C 0.7001(12) 1.2150(13) 0.6101(5) 0.014(4) Uani 1 1 d U . .
H42B H 0.7028 1.1487 0.6093 0.017 Uiso 1 1 calc R . .
C43B C 0.7096(11) 1.2677(13) 0.5752(5) 0.020(4) Uani 1 1 d U . .
H43B H 0.7219 1.2366 0.5501 0.024 Uiso 1 1 calc R . .
C44B C 0.7020(14) 1.3657(16) 0.5747(6) 0.039(6) Uani 1 1 d U . .
H44B H 0.7075 1.3994 0.5495 0.047 Uiso 1 1 calc R . .
C45B C 0.6860(12) 1.4141(13) 0.6124(5) 0.020(4) Uani 1 1 d U . .
H45B H 0.6797 1.4802 0.6135 0.024 Uiso 1 1 calc R . .
C46B C 0.6802(12) 1.3580(12) 0.6474(5) 0.015(4) Uani 1 1 d U . .
H46B H 0.6716 1.3897 0.6728 0.018 Uiso 1 1 calc R . .
C110 C 0.1140(7) 0.3860(7) 0.6740(3) 0.022(5) Uani 1 1 d GDU . .
C120 C 0.1336(8) 0.2949(8) 0.6627(4) 0.036(6) Uani 1 1 d GDU . .
H12A H 0.1913 0.2645 0.6747 0.043 Uiso 1 1 calc R . .
C130 C 0.0690(10) 0.2481(9) 0.6341(4) 0.055(7) Uani 1 1 d GDU . .
H13C H 0.0825 0.1857 0.6264 0.065 Uiso 1 1 calc R . .
C140 C -0.0151(9) 0.2925(10) 0.6167(4) 0.038(6) Uani 1 1 d GDU . .
H14C H -0.0594 0.2604 0.5970 0.045 Uiso 1 1 calc R . .
C150 C -0.0347(9) 0.3835(10) 0.6279(4) 0.060(7) Uani 1 1 d GDU . .
H15C H -0.0924 0.4139 0.6160 0.072 Uiso 1 1 calc R . .
C160 C 0.0298(8) 0.4303(8) 0.6566(4) 0.042(6) Uani 1 1 d GDU . .
H16C H 0.0164 0.4928 0.6643 0.051 Uiso 1 1 calc R . .
C170 C 0.1844(9) 0.4371(10) 0.7056(4) 0.032(5) Uani 1 1 d DU . .
H17A H 0.2398 0.3961 0.7146 0.049 Uiso 1 1 calc R . .
H17B H 0.1502 0.4545 0.7299 0.049 Uiso 1 1 calc R . .
H17C H 0.2086 0.4935 0.6927 0.049 Uiso 1 1 calc R . .
C210 C 0.7587(8) 1.2896(8) 0.4541(3) 0.067(8) Uani 1 1 d GDU . .
C220 C 0.6625(7) 1.2674(8) 0.4591(3) 0.026(4) Uani 1 1 d GDU . .
H22C H 0.6481 1.2159 0.4762 0.031 Uiso 1 1 calc R . .
C230 C 0.5872(7) 1.3200(8) 0.4393(3) 0.024(5) Uani 1 1 d GDU . .
H23C H 0.5209 1.3047 0.4428 0.029 Uiso 1 1 calc R . .
C240 C 0.6081(8) 1.3949(8) 0.4145(3) 0.031(5) Uani 1 1 d GDU . .
H24C H 0.5563 1.4311 0.4009 0.037 Uiso 1 1 calc R . .
C250 C 0.7043(9) 1.4172(9) 0.4095(4) 0.042(6) Uani 1 1 d GDU . .
H25C H 0.7187 1.4687 0.3925 0.050 Uiso 1 1 calc R . .
C260 C 0.7797(9) 1.3646(9) 0.4293(4) 0.082(8) Uani 1 1 d GDU . .
H26E H 0.8459 1.3799 0.4259 0.098 Uiso 1 1 calc R . .
C270 C 0.8417(10) 1.2322(12) 0.4756(5) 0.067(7) Uani 1 1 d DU . .
H27A H 0.8147 1.1823 0.4919 0.100 Uiso 1 1 calc R . .
H27B H 0.8841 1.2725 0.4942 0.100 Uiso 1 1 calc R . .
H27C H 0.8801 1.2047 0.4545 0.100 Uiso 1 1 calc R . .
C310 C 0.8906(7) 1.3853(7) 0.3242(3) 0.042(6) Uani 1 1 d GDU . .
C320 C 0.9770(8) 1.4271(8) 0.3403(4) 0.038(6) Uani 1 1 d GDU . .
H32C H 0.9915 1.4893 0.3326 0.045 Uiso 1 1 calc R . .
C330 C 1.0424(8) 1.3784(9) 0.3678(4) 0.032(5) Uani 1 1 d GDU . .
H33E H 1.1018 1.4072 0.3789 0.039 Uiso 1 1 calc R . .
C340 C 1.0213(8) 1.2880(9) 0.3791(3) 0.044(6) Uani 1 1 d GDU . .
H34A H 1.0662 1.2546 0.3980 0.053 Uiso 1 1 calc R . .
C350 C 0.9349(8) 1.2462(8) 0.3629(3) 0.020(4) Uani 1 1 d GDU . .
H35C H 0.9204 1.1840 0.3707 0.024 Uiso 1 1 calc R . .
C360 C 0.8695(8) 1.2948(7) 0.3355(3) 0.025(5) Uani 1 1 d GDU . .
H36C H 0.8101 1.2660 0.3244 0.030 Uiso 1 1 calc R . .
C370 C 0.8190(11) 1.4383(11) 0.2939(4) 0.061(7) Uani 1 1 d DU . .
H37C H 0.7618 1.3989 0.2857 0.091 Uiso 1 1 calc R . .
H37D H 0.8512 1.4549 0.2689 0.091 Uiso 1 1 calc R . .
H37E H 0.7979 1.4953 0.3073 0.091 Uiso 1 1 calc R . .
C410 C 0.2421(9) 1.2908(9) 0.5416(3) 0.027(5) Uani 1 1 d DU . .
C420 C 0.3338(10) 1.2711(14) 0.5363(5) 0.072(8) Uani 1 1 d DU . .
H42C H 0.3450 1.2205 0.5182 0.086 Uiso 1 1 calc R . .
C430 C 0.4157(14) 1.3176(14) 0.5548(6) 0.065(8) Uani 1 1 d DU . .
H43C H 0.4799 1.2993 0.5493 0.078 Uiso 1 1 calc R . .
C440 C 0.4020(15) 1.3881(14) 0.5803(6) 0.066(7) Uani 1 1 d DU . .
H44C H 0.4571 1.4206 0.5934 0.079 Uiso 1 1 calc R . .
C450 C 0.3057(13) 1.4159(13) 0.5884(5) 0.055(7) Uani 1 1 d DU . .
H45C H 0.2954 1.4663 0.6067 0.066 Uiso 1 1 calc R . .
C460 C 0.2268(9) 1.3658(8) 0.5682(3) 0.018(4) Uani 1 1 d DU . .
H46C H 0.1617 1.3831 0.5727 0.021 Uiso 1 1 calc R . .
C470 C 0.1536(11) 1.2387(12) 0.5211(5) 0.066(7) Uani 1 1 d DU . .
H47A H 0.1755 1.1882 0.5037 0.099 Uiso 1 1 calc R . .
H47B H 0.1120 1.2821 0.5037 0.099 Uiso 1 1 calc R . .
H47C H 0.1162 1.2123 0.5428 0.099 Uiso 1 1 calc R . .
C510 C 1.0285(7) 0.5913(8) 0.5094(3) 0.099(3) Uiso 1 1 d GD . .
C520 C 1.0427(8) 0.6383(9) 0.5465(3) 0.099(3) Uiso 1 1 d GD . .
H52A H 1.0599 0.6050 0.5717 0.119 Uiso 1 1 calc R . .
C530 C 1.0322(9) 0.7334(9) 0.5473(4) 0.099(3) Uiso 1 1 d GD . .
H53A H 1.0421 0.7661 0.5731 0.119 Uiso 1 1 calc R . .
C540 C 1.0075(11) 0.7814(8) 0.5110(4) 0.099(3) Uiso 1 1 d GD . .
H54A H 1.0002 0.8474 0.5116 0.119 Uiso 1 1 calc R . .
C550 C 0.9933(11) 0.7343(8) 0.4739(4) 0.099(3) Uiso 1 1 d GD . .
H55A H 0.9761 0.7676 0.4486 0.119 Uiso 1 1 calc R . .
C560 C 1.0038(9) 0.6393(9) 0.4730(3) 0.099(3) Uiso 1 1 d GD . .
H56A H 0.9939 0.6066 0.4472 0.119 Uiso 1 1 calc R . .
C570 C 1.0402(11) 0.4856(8) 0.5083(6) 0.119 Uiso 1 1 d D . .
H57A H 1.0575 0.4623 0.5367 0.149 Uiso 1 1 calc R . .
H57B H 1.0923 0.4694 0.4907 0.149 Uiso 1 1 calc R . .
H57C H 0.9784 0.4571 0.4967 0.149 Uiso 1 1 calc R . .
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'
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
C9 C1 C2 124.1(12) . . ?
C9 C1 C5 116.0(13) . . ?
C2 C1 C5 109.5(12) . . ?
C12 C2 C1 120.2(14) . . ?
C12 C2 C3 123.2(14) . . ?
C1 C2 C3 104.4(12) . . ?
C15 C3 C4 122.8(14) . . ?
C15 C3 C2 115.2(14) . . ?
C4 C3 C2 109.9(13) . . ?
C3 C4 C5 107.7(13) . . ?
C3 C4 C18 120.5(14) . . ?
C5 C4 C18 118.6(14) . . ?
C6 C5 C4 120.6(13) . . ?
C6 C5 C1 119.7(13) . . ?
C4 C5 C1 108.4(12) . . ?
C5 C6 C7 122.9(12) . . ?
C5 C6 C20 123.1(13) . . ?
C7 C6 C20 102.4(12) . . ?
C8 C7 C6 117.3(15) . . ?
C8 C7 C22 119.1(15) . . ?
C6 C7 C22 111.9(13) . . ?
C7 C8 C25 117.5(15) . . ?
C7 C8 C9 121.8(16) . . ?
C25 C8 C9 108.9(13) . . ?
C1 C9 C8 122.1(14) . . ?
C1 C9 C10 116.1(12) . . ?
C8 C9 C10 108.1(12) . . ?
C11 C10 C9 118.5(12) . . ?
C11 C10 C26 120.1(13) . . ?
C9 C10 C26 107.9(12) . . ?
C10 C11 C12 122.9(14) . . ?
C10 C11 C29 119.5(13) . . ?
C12 C11 C29 105.9(12) . . ?
C2 C12 C11 118.1(15) . . ?
C2 C12 C13 119.6(15) . . ?
C11 C12 C13 110.4(13) . . ?
C14 C13 C30 124.0(14) . . ?
C14 C13 C12 118.8(14) . . ?
C30 C13 C12 106.0(12) . . ?
C13 C14 C33 118.7(15) . . ?
C13 C14 C15 120.8(15) . . ?
C33 C14 C15 109.2(13) . . ?
C3 C15 C16 118.8(15) . . ?
C3 C15 C14 122.3(15) . . ?
C16 C15 C14 105.6(13) . . ?
C17 C16 C34 116.4(14) . . ?
C17 C16 C15 121.0(15) . . ?
C34 C16 C15 109.9(14) . . ?
C16 C17 C37 121.0(14) . . ?
C16 C17 C18 119.0(13) . . ?
C37 C17 C18 107.3(12) . . ?
C4 C18 C19 121.0(14) . . ?
C4 C18 C17 117.8(13) . . ?
C19 C18 C17 109.9(12) . . ?
C20 C19 C18 122.6(13) . . ?
C20 C19 C38 120.3(13) . . ?
C18 C19 C38 106.3(12) . . ?
C19 C20 C21 120.0(14) . . ?
C19 C20 C6 114.1(13) . . ?
C21 C20 C6 111.5(12) . . ?
C40 C21 C20 121.2(13) . . ?
C40 C21 C22 120.5(13) . . ?
C20 C21 C22 106.8(12) . . ?
C23 C22 C21 116.8(13) . . ?
C23 C22 C7 122.3(13) . . ?
C21 C22 C7 107.2(12) . . ?
C24 C23 C22 118.1(14) . . ?
C24 C23 C42 110.4(12) . . ?
C22 C23 C42 121.7(13) . . ?
C25 C24 C44 125.5(15) . . ?
C25 C24 C23 116.4(15) . . ?
C44 C24 C23 106.1(13) . . ?
C24 C25 C8 126.5(15) . . ?
C24 C25 C26 114.3(14) . . ?
C8 C25 C26 108.1(13) . . ?
C27 C26 C25 120.9(14) . . ?
C27 C26 C10 120.1(14) . . ?
C25 C26 C10 107.0(12) . . ?
C26 C27 C45 122.1(14) . . ?
C26 C27 C28 119.7(14) . . ?
C45 C27 C28 107.3(12) . . ?
C29 C28 C27 121.5(13) . . ?
C29 C28 C47 118.1(13) . . ?
C27 C28 C47 108.3(12) . . ?
C28 C29 C30 120.9(13) . . ?
C28 C29 C11 119.0(13) . . ?
C30 C29 C11 108.4(12) . . ?
C31 C30 C13 116.8(13) . . ?
C31 C30 C29 121.0(14) . . ?
C13 C30 C29 109.3(12) . . ?
C30 C31 C48 118.1(13) . . ?
C30 C31 C32 120.3(13) . . ?
C48 C31 C32 108.0(12) . . ?
C33 C32 C31 119.2(13) . . ?
C33 C32 C50 122.7(14) . . ?
C31 C32 C50 108.9(12) . . ?
C32 C33 C14 120.8(15) . . ?
C32 C33 C34 118.7(15) . . ?
C14 C33 C34 107.0(13) . . ?
C35 C34 C16 125.1(16) . . ?
C35 C34 C33 116.6(15) . . ?
C16 C34 C33 108.3(13) . . ?
C34 C35 C36 116.1(15) . . ?
C34 C35 C51 124.7(15) . . ?
C36 C35 C51 107.0(12) . . ?
C37 C36 C53 118.8(14) . . ?
C37 C36 C35 121.7(13) . . ?
C53 C36 C35 107.0(12) . . ?
C36 C37 C17 119.6(13) . . ?
C36 C37 C38 119.9(13) . . ?
C17 C37 C38 108.5(12) . . ?
C39 C38 C37 123.6(13) . . ?
C39 C38 C19 117.4(13) . . ?
C37 C38 C19 108.0(11) . . ?
C38 C39 C40 123.9(13) . . ?
C38 C39 C54 115.2(13) . . ?
C40 C39 C54 108.6(12) . . ?
C21 C40 C41 120.0(13) . . ?
C21 C40 C39 117.3(12) . . ?
C41 C40 C39 109.5(11) . . ?
C42 C41 C40 121.3(13) . . ?
C42 C41 C55 122.4(14) . . ?
C40 C41 C55 105.8(12) . . ?
C41 C42 C23 119.5(14) . . ?
C41 C42 C43 117.6(13) . . ?
C23 C42 C43 106.9(12) . . ?
C57 C43 C44 122.8(15) . . ?
C57 C43 C42 122.0(13) . . ?
C44 C43 C42 105.3(12) . . ?
C45 C44 C24 117.9(14) . . ?
C45 C44 C43 119.4(14) . . ?
C24 C44 C43 111.2(13) . . ?
C44 C45 C27 119.1(14) . . ?
C44 C45 C46 118.7(13) . . ?
C27 C45 C46 108.9(12) . . ?
C58 C46 C47 122.2(13) . . ?
C58 C46 C45 117.6(13) . . ?
C47 C46 C45 107.4(11) . . ?
C48 C47 C46 119.7(13) . . ?
C48 C47 C28 121.5(13) . . ?
C46 C47 C28 108.0(12) . . ?
C47 C48 C31 120.4(14) . . ?
C47 C48 C49 117.7(14) . . ?
C31 C48 C49 108.2(13) . . ?
C59 C49 C50 120.4(14) . . ?
C59 C49 C48 121.0(14) . . ?
C50 C49 C48 107.4(13) . . ?
C51 C50 C32 119.0(15) . . ?
C51 C50 C49 120.8(15) . . ?
C32 C50 C49 107.5(13) . . ?
C50 C51 C52 119.0(14) . . ?
C50 C51 C35 118.2(14) . . ?
C52 C51 C35 109.8(12) . . ?
C60 C52 C53 120.6(13) . . ?
C60 C52 C51 122.0(13) . . ?
C53 C52 C51 105.5(12) . . ?
C54 C53 C52 117.2(13) . . ?
C54 C53 C36 119.7(14) . . ?
C52 C53 C36 110.6(13) . . ?
C53 C54 C39 122.7(14) . . ?
C53 C54 C55 120.4(14) . . ?
C39 C54 C55 105.6(13) . . ?
C56 C55 C54 120.7(15) . . ?
C56 C55 C41 118.6(14) . . ?
C54 C55 C41 110.4(13) . . ?
C55 C56 C60 119.3(14) . . ?
C55 C56 C57 121.5(15) . . ?
C60 C56 C57 106.1(12) . . ?
C43 C57 C58 117.7(15) . . ?
C43 C57 C56 117.7(15) . . ?
C58 C57 C56 109.0(14) . . ?
C46 C58 C57 123.6(14) . . ?
C46 C58 C59 118.4(14) . . ?
C57 C58 C59 108.5(13) . . ?
C49 C59 C58 120.9(14) . . ?
C49 C59 C60 119.2(14) . . ?
C58 C59 C60 108.2(13) . . ?
C52 C60 C56 121.6(13) . . ?
C52 C60 C59 118.6(13) . . ?
C56 C60 C59 108.0(12) . . ?
N1A Ni1A N4A 95.2(6) . . ?
N1A Ni1A N3A 178.6(6) . . ?
N4A Ni1A N3A 86.1(6) . . ?
N1A Ni1A N2A 84.9(6) . . ?
N4A Ni1A N2A 176.7(6) . . ?
N3A Ni1A N2A 93.8(6) . . ?
C2A N1A C3A 117.3(16) . . ?
C2A N1A Ni1A 127.4(13) . . ?
C3A N1A Ni1A 114.8(12) . . ?
C9A N2A C8A 122.3(16) . . ?
C9A N2A Ni1A 123.9(13) . . ?
C8A N2A Ni1A 113.5(11) . . ?
C11A N3A C12A 126.4(16) . . ?
C11A N3A Ni1A 122.4(12) . . ?
C12A N3A Ni1A 110.8(11) . . ?
C18A N4A C17A 120.4(16) . . ?
C18A N4A Ni1A 123.5(13) . . ?
C17A N4A Ni1A 115.0(11) . . ?
C2A C1A C18A 125.5(17) . . ?
N1A C2A C1A 117.2(17) . . ?
N1A C2A C26A 130.8(16) . . ?
C1A C2A C26A 111.9(16) . . ?
C4A C3A N1A 127.1(17) . . ?
C4A C3A C8A 121.1(17) . . ?
N1A C3A C8A 110.7(16) . . ?
C3A C4A C5A 114.8(19) . . ?
C6A C5A C4A 127.3(19) . . ?
C5A C6A C7A 116.4(17) . . ?
C8A C7A C6A 123(2) . . ?
C7A C8A N2A 133.0(17) . . ?
C7A C8A C3A 117.1(17) . . ?
N2A C8A C3A 109.5(14) . . ?
N2A C9A C10A 124.4(17) . . ?
N2A C9A C33A 125.3(18) . . ?
C10A C9A C33A 109.5(16) . . ?
C11A C10A C9A 123.5(17) . . ?
N3A C11A C10A 122.7(18) . . ?
N3A C11A C40A 120.0(17) . . ?
C10A C11A C40A 116.2(16) . . ?
C13A C12A N3A 126.0(17) . . ?
C13A C12A C17A 123.6(18) . . ?
N3A C12A C17A 110.4(15) . . ?
C12A C13A C14A 120.2(18) . . ?
C15A C14A C13A 115.3(18) . . ?
C14A C15A C16A 127(2) . . ?
C17A C16A C15A 113.9(17) . . ?
C16A C17A N4A 126.7(16) . . ?
C16A C17A C12A 119.0(17) . . ?
N4A C17A C12A 112.6(14) . . ?
N4A C18A C19A 129.7(17) . . ?
N4A C18A C1A 121.2(17) . . ?
C19A C18A C1A 109.0(15) . . ?
C20A C19A C18A 117.1(15) . . ?
C25A C20A C21A 113.6(18) . . ?
C25A C20A C19A 120.4(17) . . ?
C21A C20A C19A 125.8(17) . . ?
C22A C21A C20A 121(2) . . ?
C21A C22A C23A 121(2) . . ?
C24A C23A C22A 121.2(19) . . ?
C23A C24A C25A 117.1(18) . . ?
C20A C25A C24A 126(2) . . ?
C2A C26A C27A 120.7(15) . . ?
C32A C27A C28A 116.9(19) . . ?
C32A C27A C26A 121.7(17) . . ?
C28A C27A C26A 121.2(16) . . ?
C27A C28A C29A 122.1(19) . . ?
C30A C29A C28A 114(2) . . ?
C29A C30A C31A 123(2) . . ?
C32A C31A C30A 111.6(18) . . ?
C27A C32A C31A 131(2) . . ?
C34A C33A C9A 115.3(14) . . ?
C35A C34A C39A 115.0(16) . . ?
C35A C34A C33A 127.8(17) . . ?
C39A C34A C33A 116.0(16) . . ?
C34A C35A C36A 122.3(18) . . ?
C37A C36A C35A 117.7(18) . . ?
C36A C37A C38A 120.9(17) . . ?
C39A C38A C37A 115.0(17) . . ?
C38A C39A C34A 128.2(19) . . ?
C11A C40A C41A 118.9(15) . . ?
C42A C41A C46A 119(2) . . ?
C42A C41A C40A 122(2) . . ?
C46A C41A C40A 118.2(17) . . ?
C41A C42A C43A 126(2) . . ?
C44A C43A C42A 113.7(19) . . ?
C45A C44A C43A 123(2) . . ?
C44A C45A C46A 124(2) . . ?
C45A C46A C41A 113.5(19) . . ?
N3B Ni1B N2B 97.5(7) . . ?
N3B Ni1B N4B 83.1(7) . . ?
N2B Ni1B N4B 177.9(7) . . ?
N3B Ni1B N1B 177.0(7) . . ?
N2B Ni1B N1B 84.5(7) . . ?
N4B Ni1B N1B 94.8(7) . . ?
C2B N1B C3B 130.3(16) . . ?
C2B N1B Ni1B 119.9(12) . . ?
C3B N1B Ni1B 109.7(12) . . ?
C9B N2B C8B 129.6(15) . . ?
C9B N2B Ni1B 123.3(12) . . ?
C8B N2B Ni1B 107.2(12) . . ?
C11B N3B C12B 122.6(16) . . ?
C11B N3B Ni1B 124.5(13) . . ?
C12B N3B Ni1B 112.9(12) . . ?
C18B N4B C17B 127.9(15) . . ?
C18B N4B Ni1B 123.8(12) . . ?
C17B N4B Ni1B 108.3(11) . . ?
C18B C1B C2B 131.1(17) . . ?
C1B C2B N1B 123.5(16) . . ?
C1B C2B C26B 121.4(15) . . ?
N1B C2B C26B 114.9(14) . . ?
C8B C3B C4B 121.5(17) . . ?
C8B C3B N1B 112.0(17) . . ?
C4B C3B N1B 126.3(16) . . ?
C3B C4B C5B 121.9(16) . . ?
C6B C5B C4B 115.3(18) . . ?
C7B C6B C5B 125(2) . . ?
C6B C7B C8B 115.9(17) . . ?
C3B C8B N2B 119.6(16) . . ?
C3B C8B C7B 119.9(16) . . ?
N2B C8B C7B 120.1(15) . . ?
C10B C9B N2B 117.6(14) . . ?
C10B C9B C33B 120.1(15) . . ?
N2B C9B C33B 121.3(15) . . ?
C9B C10B C11B 131.0(17) . . ?
N3B C11B C10B 117.9(16) . . ?
N3B C11B C40B 126.0(16) . . ?
C10B C11B C40B 114.6(15) . . ?
C17B C12B N3B 114.5(16) . . ?
C17B C12B C13B 114.4(16) . . ?
N3B C12B C13B 130.1(16) . . ?
C14B C13B C12B 121.0(19) . . ?
C15B C14B C13B 125.6(19) . . ?
C16B C15B C14B 115.4(16) . . ?
C15B C16B C17B 121.2(17) . . ?
C12B C17B N4B 112.9(15) . . ?
C12B C17B C16B 122.3(17) . . ?
N4B C17B C16B 124.8(16) . . ?
C1B C18B N4B 120.3(16) . . ?
C1B C18B C19B 121.4(16) . . ?
N4B C18B C19B 118.1(15) . . ?
C18B C19B C20B 112.0(15) . . ?
C21B C20B C25B 121.4(17) . . ?
C21B C20B C19B 119.4(16) . . ?
C25B C20B C19B 119.1(16) . . ?
C20B C21B C22B 122.3(16) . . ?
C23B C22B C21B 116.9(17) . . ?
C24B C23B C22B 118.9(18) . . ?
C23B C24B C25B 125.3(19) . . ?
C24B C25B C20B 115.0(17) . . ?
C27B C26B C2B 112.9(15) . . ?
C28B C27B C26B 125.4(18) . . ?
C28B C27B C32B 118.9(17) . . ?
C26B C27B C32B 115.2(16) . . ?
C29B C28B C27B 117.9(18) . . ?
C28B C29B C30B 125.0(17) . . ?
C31B C30B C29B 116.6(19) . . ?
C30B C31B C32B 127(2) . . ?
C31B C32B C27B 114.2(17) . . ?
C9B C33B C34B 117.7(13) . . ?
C39B C34B C35B 120.3(16) . . ?
C39B C34B C33B 122.2(15) . . ?
C35B C34B C33B 116.7(15) . . ?
C36B C35B C34B 118(2) . . ?
C37B C36B C35B 123(2) . . ?
C38B C37B C36B 120(2) . . ?
C37B C38B C39B 123(2) . . ?
C34B C39B C38B 115.9(17) . . ?
C41B C40B C11B 111.2(14) . . ?
C46B C41B C40B 120.1(15) . . ?
C46B C41B C42B 117.0(15) . . ?
C40B C41B C42B 122.9(16) . . ?
C43B C42B C41B 117.1(17) . . ?
C42B C43B C44B 123.2(17) . . ?
C43B C44B C45B 119.2(18) . . ?
C46B C45B C44B 115.5(18) . . ?
C41B C46B C45B 127.9(17) . . ?
C160 C110 C120 120.0 . . ?
C160 C110 C170 120.0(4) . . ?
C120 C110 C170 120.0(4) . . ?
C130 C120 C110 120.0 . . ?
C140 C130 C120 120.0 . . ?
C130 C140 C150 120.0 . . ?
C140 C150 C160 120.0 . . ?
C110 C160 C150 120.0 . . ?
C220 C210 C260 120.0 . . ?
C220 C210 C270 120.4(4) . . ?
C260 C210 C270 119.7(4) . . ?
C210 C220 C230 120.0 . . ?
C240 C230 C220 120.0 . . ?
C250 C240 C230 120.0 . . ?
C240 C250 C260 120.0 . . ?
C250 C260 C210 120.0 . . ?
C320 C310 C360 120.0 . . ?
C320 C310 C370 120.1(4) . . ?
C360 C310 C370 119.9(4) . . ?
C310 C320 C330 120.0 . . ?
C340 C330 C320 120.0 . . ?
C350 C340 C330 120.0 . . ?
C340 C350 C360 120.0 . . ?
C350 C360 C310 120.0 . . ?
C420 C410 C460 116.4(11) . . ?
C420 C410 C470 124.9(12) . . ?
C460 C410 C470 118.7(10) . . ?
C410 C420 C430 125.8(18) . . ?
C440 C430 C420 118.2(18) . . ?
C430 C440 C450 120.9(17) . . ?
C460 C450 C440 117.4(15) . . ?
C450 C460 C410 121.3(12) . . ?
C520 C510 C560 120.0 . . ?
C520 C510 C570 120.2(4) . . ?
C560 C510 C570 119.8(4) . . ?
C530 C520 C510 120.0 . . ?
C520 C530 C540 120.0 . . ?
C550 C540 C530 120.0 . . ?
C560 C550 C540 120.0 . . ?
C550 C560 C510 120.0 . . ?
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
C1 C9 1.388(15) . ?
C1 C2 1.392(15) . ?
C1 C5 1.482(15) . ?
C2 C12 1.335(16) . ?
C2 C3 1.523(15) . ?
C3 C15 1.347(16) . ?
C3 C4 1.398(16) . ?
C4 C5 1.411(15) . ?
C4 C18 1.420(14) . ?
C5 C6 1.374(15) . ?
C6 C7 1.442(16) . ?
C6 C20 1.506(15) . ?
C7 C8 1.351(16) . ?
C7 C22 1.460(15) . ?
C8 C25 1.431(16) . ?
C8 C9 1.444(16) . ?
C9 C10 1.445(15) . ?
C10 C11 1.375(15) . ?
C10 C26 1.468(15) . ?
C11 C12 1.433(16) . ?
C11 C29 1.475(15) . ?
C12 C13 1.482(16) . ?
C13 C14 1.354(15) . ?
C13 C30 1.430(16) . ?
C14 C33 1.442(16) . ?
C14 C15 1.487(16) . ?
C15 C16 1.448(16) . ?
C16 C17 1.394(16) . ?
C16 C34 1.434(16) . ?
C17 C37 1.447(15) . ?
C17 C18 1.464(16) . ?
C18 C19 1.430(15) . ?
C19 C20 1.401(15) . ?
C19 C38 1.496(15) . ?
C20 C21 1.428(16) . ?
C21 C40 1.426(14) . ?
C21 C22 1.454(15) . ?
C22 C23 1.432(16) . ?
C23 C24 1.428(16) . ?
C23 C42 1.454(16) . ?
C24 C25 1.394(15) . ?
C24 C44 1.424(16) . ?
C25 C26 1.465(16) . ?
C26 C27 1.368(15) . ?
C27 C45 1.432(15) . ?
C27 C28 1.442(16) . ?
C28 C29 1.375(15) . ?
C28 C47 1.479(15) . ?
C29 C30 1.456(15) . ?
C30 C31 1.425(15) . ?
C31 C48 1.442(16) . ?
C31 C32 1.449(15) . ?
C32 C33 1.389(16) . ?
C32 C50 1.456(15) . ?
C33 C34 1.467(17) . ?
C34 C35 1.380(15) . ?
C35 C36 1.447(16) . ?
C35 C51 1.450(16) . ?
C36 C37 1.373(15) . ?
C36 C53 1.439(15) . ?
C37 C38 1.449(15) . ?
C38 C39 1.368(15) . ?
C39 C40 1.449(15) . ?
C39 C54 1.453(15) . ?
C40 C41 1.434(15) . ?
C41 C42 1.360(15) . ?
C41 C55 1.459(16) . ?
C42 C43 1.468(16) . ?
C43 C57 1.350(16) . ?
C43 C44 1.461(15) . ?
C44 C45 1.381(16) . ?
C45 C46 1.481(15) . ?
C46 C58 1.403(14) . ?
C46 C47 1.415(15) . ?
C47 C48 1.396(16) . ?
C48 C49 1.478(15) . ?
C49 C59 1.367(16) . ?
C49 C50 1.459(16) . ?
C50 C51 1.361(15) . ?
C51 C52 1.444(15) . ?
C52 C60 1.370(15) . ?
C52 C53 1.435(15) . ?
C53 C54 1.393(15) . ?
C54 C55 1.453(16) . ?
C55 C56 1.336(15) . ?
C56 C60 1.413(16) . ?
C56 C57 1.499(16) . ?
C57 C58 1.405(16) . ?
C58 C59 1.415(16) . ?
C59 C60 1.484(15) . ?
Ni1A N1A 1.854(15) . ?
Ni1A N4A 1.863(14) . ?
Ni1A N3A 1.879(14) . ?
Ni1A N2A 1.894(14) . ?
N1A C2A 1.28(2) . ?
N1A C3A 1.42(2) . ?
N2A C9A 1.24(2) . ?
N2A C8A 1.42(2) . ?
N3A C11A 1.33(2) . ?
N3A C12A 1.49(2) . ?
N4A C18A 1.24(2) . ?
N4A C17A 1.38(2) . ?
C1A C2A 1.44(2) . ?
C1A C18A 1.54(3) . ?
C2A C26A 1.47(3) . ?
C3A C4A 1.41(3) . ?
C3A C8A 1.55(2) . ?
C4A C5A 1.41(2) . ?
C5A C6A 1.40(2) . ?
C6A C7A 1.44(3) . ?
C7A C8A 1.35(3) . ?
C9A C10A 1.44(3) . ?
C9A C33A 1.63(2) . ?
C10A C11A 1.41(2) . ?
C11A C40A 1.48(2) . ?
C12A C13A 1.33(3) . ?
C12A C17A 1.50(3) . ?
C13A C14A 1.40(2) . ?
C14A C15A 1.38(3) . ?
C15A C16A 1.50(3) . ?
C16A C17A 1.32(2) . ?
C18A C19A 1.53(2) . ?
C19A C20A 1.45(2) . ?
C20A C25A 1.34(3) . ?
C20A C21A 1.44(3) . ?
C21A C22A 1.33(3) . ?
C22A C23A 1.39(2) . ?
C23A C24A 1.31(2) . ?
C24A C25A 1.39(3) . ?
C26A C27A 1.52(2) . ?
C27A C32A 1.25(2) . ?
C27A C28A 1.35(2) . ?
C28A C29A 1.45(3) . ?
C29A C30A 1.32(3) . ?
C30A C31A 1.48(3) . ?
C31A C32A 1.31(2) . ?
C33A C34A 1.50(2) . ?
C34A C35A 1.29(2) . ?
C34A C39A 1.47(2) . ?
C35A C36A 1.41(2) . ?
C36A C37A 1.41(3) . ?
C37A C38A 1.43(2) . ?
C38A C39A 1.25(2) . ?
C40A C41A 1.53(3) . ?
C41A C42A 1.26(2) . ?
C41A C46A 1.47(3) . ?
C42A C43A 1.45(3) . ?
C43A C44A 1.39(3) . ?
C44A C45A 1.27(3) . ?
C45A C46A 1.45(3) . ?
Ni1B N3B 1.851(17) . ?
Ni1B N2B 1.859(15) . ?
Ni1B N4B 1.864(15) . ?
Ni1B N1B 1.876(16) . ?
N1B C2B 1.41(2) . ?
N1B C3B 1.43(2) . ?
N2B C9B 1.40(2) . ?
N2B C8B 1.42(2) . ?
N3B C11B 1.35(2) . ?
N3B C12B 1.38(2) . ?
N4B C18B 1.42(2) . ?
N4B C17B 1.47(2) . ?
C1B C18B 1.27(2) . ?
C1B C2B 1.32(2) . ?
C2B C26B 1.57(3) . ?
C3B C8B 1.27(2) . ?
C3B C4B 1.38(2) . ?
C4B C5B 1.38(2) . ?
C5B C6B 1.38(3) . ?
C6B C7B 1.32(2) . ?
C7B C8B 1.49(2) . ?
C9B C10B 1.38(2) . ?
C9B C33B 1.44(2) . ?
C10B C11B 1.40(2) . ?
C11B C40B 1.57(2) . ?
C12B C17B 1.31(2) . ?
C12B C13B 1.44(2) . ?
C13B C14B 1.35(3) . ?
C14B C15B 1.34(2) . ?
C15B C16B 1.34(2) . ?
C16B C17B 1.48(2) . ?
C18B C19B 1.51(2) . ?
C19B C20B 1.58(3) . ?
C20B C21B 1.37(2) . ?
C20B C25B 1.42(2) . ?
C21B C22B 1.45(2) . ?
C22B C23B 1.40(2) . ?
C23B C24B 1.39(3) . ?
C24B C25B 1.41(3) . ?
C26B C27B 1.47(3) . ?
C27B C28B 1.41(3) . ?
C27B C32B 1.52(2) . ?
C28B C29B 1.40(2) . ?
C29B C30B 1.42(2) . ?
C30B C31B 1.29(3) . ?
C31B C32B 1.45(3) . ?
C33B C34B 1.54(2) . ?
C34B C39B 1.31(2) . ?
C34B C35B 1.49(3) . ?
C35B C36B 1.38(3) . ?
C36B C37B 1.34(3) . ?
C37B C38B 1.32(3) . ?
C38B C39B 1.53(3) . ?
C40B C41B 1.50(2) . ?
C41B C46B 1.31(2) . ?
C41B C42B 1.50(2) . ?
C42B C43B 1.37(2) . ?
C43B C44B 1.41(3) . ?
C44B C45B 1.43(3) . ?
C45B C46B 1.39(2) . ?
C110 C160 1.385(7) . ?
C110 C120 1.386(7) . ?
C110 C170 1.518(8) . ?
C120 C130 1.385(7) . ?
C130 C140 1.385(7) . ?
C140 C150 1.386(7) . ?
C150 C160 1.386(7) . ?
C210 C220 1.381(7) . ?
C210 C260 1.382(7) . ?
C210 C270 1.513(8) . ?
C220 C230 1.382(7) . ?
C230 C240 1.382(7) . ?
C240 C250 1.381(7) . ?
C250 C260 1.382(7) . ?
C310 C320 1.382(7) . ?
C310 C360 1.382(6) . ?
C310 C370 1.517(8) . ?
C320 C330 1.382(6) . ?
C330 C340 1.382(6) . ?
C340 C350 1.382(6) . ?
C350 C360 1.382(6) . ?
C410 C420 1.315(17) . ?
C410 C460 1.401(15) . ?
C410 C470 1.517(9) . ?
C420 C430 1.39(2) . ?
C430 C440 1.32(2) . ?
C440 C450 1.43(2) . ?
C450 C460 1.401(18) . ?
C510 C520 1.368(6) . ?
C510 C560 1.368(6) . ?
C510 C570 1.521(8) . ?
C520 C530 1.368(6) . ?
C530 C540 1.368(6) . ?
C540 C550 1.368(6) . ?
C550 C560 1.368(6) . ?
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
C9 C1 C2 C12 -1(3) . . . . ?
C5 C1 C2 C12 142.2(17) . . . . ?
C9 C1 C2 C3 -144.6(15) . . . . ?
C5 C1 C2 C3 -1.4(17) . . . . ?
C12 C2 C3 C15 3(3) . . . . ?
C1 C2 C3 C15 145.5(15) . . . . ?
C12 C2 C3 C4 -140.5(18) . . . . ?
C1 C2 C3 C4 1.7(18) . . . . ?
C15 C3 C4 C5 -141.8(17) . . . . ?
C2 C3 C4 C5 -1.3(18) . . . . ?
C15 C3 C4 C18 -1(3) . . . . ?
C2 C3 C4 C18 139.2(15) . . . . ?
C3 C4 C5 C6 144.0(14) . . . . ?
C18 C4 C5 C6 3(2) . . . . ?
C3 C4 C5 C1 0.4(17) . . . . ?
C18 C4 C5 C1 -141.0(14) . . . . ?
C9 C1 C5 C6 3(2) . . . . ?
C2 C1 C5 C6 -143.2(14) . . . . ?
C9 C1 C5 C4 147.2(14) . . . . ?
C2 C1 C5 C4 0.7(17) . . . . ?
C4 C5 C6 C7 -139.1(16) . . . . ?
C1 C5 C6 C7 0(2) . . . . ?
C4 C5 C6 C20 -2(2) . . . . ?
C1 C5 C6 C20 137.1(15) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C20 C6 C7 C8 -146.2(17) . . . . ?
C5 C6 C7 C22 140.5(15) . . . . ?
C20 C6 C7 C22 -3.4(18) . . . . ?
C6 C7 C8 C25 139.0(17) . . . . ?
C22 C7 C8 C25 -1(3) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?
C22 C7 C8 C9 -139.8(17) . . . . ?
C2 C1 C9 C8 135.8(17) . . . . ?
C5 C1 C9 C8 -5(2) . . . . ?
C2 C1 C9 C10 0(2) . . . . ?
C5 C1 C9 C10 -141.1(14) . . . . ?
C7 C8 C9 C1 4(3) . . . . ?
C25 C8 C9 C1 -138.1(16) . . . . ?
C7 C8 C9 C10 142.4(18) . . . . ?
C25 C8 C9 C10 1(2) . . . . ?
C1 C9 C10 C11 0(2) . . . . ?
C8 C9 C10 C11 -141.4(15) . . . . ?
C1 C9 C10 C26 140.9(15) . . . . ?
C8 C9 C10 C26 -0.6(19) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C26 C10 C11 C12 -135.2(18) . . . . ?
C9 C10 C11 C29 138.5(16) . . . . ?
C26 C10 C11 C29 3(2) . . . . ?
C1 C2 C12 C11 2(3) . . . . ?
C3 C2 C12 C11 138.3(17) . . . . ?
C1 C2 C12 C13 -137.6(17) . . . . ?
C3 C2 C12 C13 -1(3) . . . . ?
C10 C11 C12 C2 -2(3) . . . . ?
C29 C11 C12 C2 -144.2(17) . . . . ?
C10 C11 C12 C13 141.2(16) . . . . ?
C29 C11 C12 C13 -1(2) . . . . ?
C2 C12 C13 C14 -1(3) . . . . ?
C11 C12 C13 C14 -142.8(17) . . . . ?
C2 C12 C13 C30 144.6(18) . . . . ?
C11 C12 C13 C30 2(2) . . . . ?
C30 C13 C14 C33 1(3) . . . . ?
C12 C13 C14 C33 139.8(17) . . . . ?
C30 C13 C14 C15 -138.6(18) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C4 C3 C15 C16 -1(3) . . . . ?
C2 C3 C15 C16 -139.1(16) . . . . ?
C4 C3 C15 C14 134.7(17) . . . . ?
C2 C3 C15 C14 -4(2) . . . . ?
C13 C14 C15 C3 3(3) . . . . ?
C33 C14 C15 C3 -140.6(17) . . . . ?
C13 C14 C15 C16 142.7(18) . . . . ?
C33 C14 C15 C16 0(2) . . . . ?
C3 C15 C16 C17 1(3) . . . . ?
C14 C15 C16 C17 -141.0(17) . . . . ?
C3 C15 C16 C34 141.1(18) . . . . ?
C14 C15 C16 C34 -1(2) . . . . ?
C34 C16 C17 C37 0(2) . . . . ?
C15 C16 C17 C37 137.5(17) . . . . ?
C34 C16 C17 C18 -137.3(17) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C3 C4 C18 C19 -137.3(16) . . . . ?
C5 C4 C18 C19 -1(2) . . . . ?
C3 C4 C18 C17 3(2) . . . . ?
C5 C4 C18 C17 139.0(15) . . . . ?
C16 C17 C18 C4 -2(2) . . . . ?
C37 C17 C18 C4 -144.4(14) . . . . ?
C16 C17 C18 C19 141.8(15) . . . . ?
C37 C17 C18 C19 -0.3(17) . . . . ?
C4 C18 C19 C20 -1(2) . . . . ?
C17 C18 C19 C20 -143.8(15) . . . . ?
C4 C18 C19 C38 143.1(15) . . . . ?
C17 C18 C19 C38 0.3(17) . . . . ?
C18 C19 C20 C21 137.5(16) . . . . ?
C38 C19 C20 C21 -2(2) . . . . ?
C18 C19 C20 C6 1(2) . . . . ?
C38 C19 C20 C6 -138.1(14) . . . . ?
C5 C6 C20 C19 0(2) . . . . ?
C7 C6 C20 C19 144.3(15) . . . . ?
C5 C6 C20 C21 -139.5(15) . . . . ?
C7 C6 C20 C21 4.4(18) . . . . ?
C19 C20 C21 C40 2(2) . . . . ?
C6 C20 C21 C40 139.7(14) . . . . ?
C19 C20 C21 C22 -141.0(15) . . . . ?
C6 C20 C21 C22 -3.8(18) . . . . ?
C40 C21 C22 C23 -1(2) . . . . ?
C20 C21 C22 C23 143.0(16) . . . . ?
C40 C21 C22 C7 -142.2(16) . . . . ?
C20 C21 C22 C7 1.5(18) . . . . ?
C8 C7 C22 C23 5(3) . . . . ?
C6 C7 C22 C23 -137.5(17) . . . . ?
C8 C7 C22 C21 143.5(18) . . . . ?
C6 C7 C22 C21 1.4(19) . . . . ?
C21 C22 C23 C24 -139.7(14) . . . . ?
C7 C22 C23 C24 -4(3) . . . . ?
C21 C22 C23 C42 3(3) . . . . ?
C7 C22 C23 C42 138.1(15) . . . . ?
C22 C23 C24 C25 1(3) . . . . ?
C42 C23 C24 C25 -145.7(16) . . . . ?
C22 C23 C24 C44 145.6(17) . . . . ?
C42 C23 C24 C44 -1(2) . . . . ?
C44 C24 C25 C8 -134(2) . . . . ?
C23 C24 C25 C8 3(3) . . . . ?
C44 C24 C25 C26 5(3) . . . . ?
C23 C24 C25 C26 142.1(16) . . . . ?
C7 C8 C25 C24 -3(3) . . . . ?
C9 C8 C25 C24 141.0(19) . . . . ?
C7 C8 C25 C26 -144.0(18) . . . . ?
C9 C8 C25 C26 0(2) . . . . ?
C24 C25 C26 C27 -4(2) . . . . ?
C8 C25 C26 C27 142.5(17) . . . . ?
C24 C25 C26 C10 -146.5(16) . . . . ?
C8 C25 C26 C10 0.0(19) . . . . ?
C11 C10 C26 C27 -2(2) . . . . ?
C9 C10 C26 C27 -142.4(16) . . . . ?
C11 C10 C26 C25 140.4(15) . . . . ?
C9 C10 C26 C25 0.4(19) . . . . ?
C25 C26 C27 C45 2(3) . . . . ?
C10 C26 C27 C45 140.2(16) . . . . ?
C25 C26 C27 C28 -137.2(16) . . . . ?
C10 C26 C27 C28 0(2) . . . . ?
C26 C27 C28 C29 1(2) . . . . ?
C45 C27 C28 C29 -143.8(15) . . . . ?
C26 C27 C28 C47 143.0(15) . . . . ?
C45 C27 C28 C47 -2.0(17) . . . . ?
C27 C28 C29 C30 137.7(16) . . . . ?
C47 C28 C29 C30 -1(2) . . . . ?
C27 C28 C29 C11 -1(2) . . . . ?
C47 C28 C29 C11 -139.3(15) . . . . ?
C10 C11 C29 C28 -1(2) . . . . ?
C12 C11 C29 C28 143.2(15) . . . . ?
C10 C11 C29 C30 -144.3(15) . . . . ?
C12 C11 C29 C30 -0.2(19) . . . . ?
C14 C13 C30 C31 -2(3) . . . . ?
C12 C13 C30 C31 -144.5(16) . . . . ?
C14 C13 C30 C29 140.4(18) . . . . ?
C12 C13 C30 C29 -2.5(19) . . . . ?
C28 C29 C30 C31 -1(2) . . . . ?
C11 C29 C30 C31 141.8(15) . . . . ?
C28 C29 C30 C13 -140.8(15) . . . . ?
C11 C29 C30 C13 1.7(19) . . . . ?
C13 C30 C31 C48 139.3(16) . . . . ?
C29 C30 C31 C48 2(2) . . . . ?
C13 C30 C31 C32 3(2) . . . . ?
C29 C30 C31 C32 -133.8(16) . . . . ?
C30 C31 C32 C33 -5(2) . . . . ?
C48 C31 C32 C33 -144.9(17) . . . . ?
C30 C31 C32 C50 142.5(16) . . . . ?
C48 C31 C32 C50 2.8(18) . . . . ?
C31 C32 C33 C14 5(3) . . . . ?
C50 C32 C33 C14 -138.3(16) . . . . ?
C31 C32 C33 C34 140.1(15) . . . . ?
C50 C32 C33 C34 -3(3) . . . . ?
C13 C14 C33 C32 -3(3) . . . . ?
C15 C14 C33 C32 141.3(17) . . . . ?
C13 C14 C33 C34 -142.6(18) . . . . ?
C15 C14 C33 C34 1(2) . . . . ?
C17 C16 C34 C35 0(3) . . . . ?
C15 C16 C34 C35 -142(2) . . . . ?
C17 C16 C34 C33 143.9(17) . . . . ?
C15 C16 C34 C33 2(2) . . . . ?
C32 C33 C34 C35 5(3) . . . . ?
C14 C33 C34 C35 145.7(18) . . . . ?
C32 C33 C34 C16 -142.8(18) . . . . ?
C14 C33 C34 C16 -2(2) . . . . ?
C16 C34 C35 C36 -1(3) . . . . ?
C33 C34 C35 C36 -142.0(17) . . . . ?
C16 C34 C35 C51 137(2) . . . . ?
C33 C34 C35 C51 -5(3) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C51 C35 C36 C37 -142.4(15) . . . . ?
C34 C35 C36 C53 143.4(17) . . . . ?
C51 C35 C36 C53 -0.9(19) . . . . ?
C53 C36 C37 C17 -139.6(16) . . . . ?
C35 C36 C37 C17 -2(2) . . . . ?
C53 C36 C37 C38 -1(2) . . . . ?
C35 C36 C37 C38 136.0(16) . . . . ?
C16 C17 C37 C36 2(2) . . . . ?
C18 C17 C37 C36 142.9(14) . . . . ?
C16 C17 C37 C38 -141.0(15) . . . . ?
C18 C17 C37 C38 0.2(16) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C17 C37 C38 C39 142.7(14) . . . . ?
C36 C37 C38 C19 -142.5(14) . . . . ?
C17 C37 C38 C19 0.0(16) . . . . ?
C20 C19 C38 C39 0(2) . . . . ?
C18 C19 C38 C39 -145.6(14) . . . . ?
C20 C19 C38 C37 144.9(15) . . . . ?
C18 C19 C38 C37 -0.2(16) . . . . ?
C37 C38 C39 C40 -137.1(15) . . . . ?
C19 C38 C39 C40 2(2) . . . . ?
C37 C38 C39 C54 1(2) . . . . ?
C19 C38 C39 C54 140.3(15) . . . . ?
C20 C21 C40 C41 -137.5(16) . . . . ?
C22 C21 C40 C41 1(2) . . . . ?
C20 C21 C40 C39 -1(2) . . . . ?
C22 C21 C40 C39 138.0(15) . . . . ?
C38 C39 C40 C21 -2(2) . . . . ?
C54 C39 C40 C21 -142.1(15) . . . . ?
C38 C39 C40 C41 139.1(15) . . . . ?
C54 C39 C40 C41 -1.0(18) . . . . ?
C21 C40 C41 C42 -4(2) . . . . ?
C39 C40 C41 C42 -143.5(16) . . . . ?
C21 C40 C41 C55 141.8(15) . . . . ?
C39 C40 C41 C55 1.9(17) . . . . ?
C40 C41 C42 C23 6(2) . . . . ?
C55 C41 C42 C23 -134.0(17) . . . . ?
C40 C41 C42 C43 138.0(15) . . . . ?
C55 C41 C42 C43 -2(2) . . . . ?
C24 C23 C42 C41 139.7(17) . . . . ?
C22 C23 C42 C41 -5(3) . . . . ?
C24 C23 C42 C43 2.9(19) . . . . ?
C22 C23 C42 C43 -142.2(17) . . . . ?
C41 C42 C43 C57 5(2) . . . . ?
C23 C42 C43 C57 142.9(17) . . . . ?
C41 C42 C43 C44 -141.4(16) . . . . ?
C23 C42 C43 C44 -3.6(17) . . . . ?
C25 C24 C44 C45 -4(3) . . . . ?
C23 C24 C44 C45 -144.7(16) . . . . ?
C25 C24 C44 C43 139.1(19) . . . . ?
C23 C24 C44 C43 -1(2) . . . . ?
C57 C43 C44 C45 0(3) . . . . ?
C42 C43 C44 C45 145.8(16) . . . . ?
C57 C43 C44 C24 -142.9(18) . . . . ?
C42 C43 C44 C24 3(2) . . . . ?
C24 C44 C45 C27 2(2) . . . . ?
C43 C44 C45 C27 -138.2(16) . . . . ?
C24 C44 C45 C46 138.7(16) . . . . ?
C43 C44 C45 C46 -1(2) . . . . ?
C26 C27 C45 C44 -1(3) . . . . ?
C28 C27 C45 C44 142.6(15) . . . . ?
C26 C27 C45 C46 -141.9(16) . . . . ?
C28 C27 C45 C46 2.0(17) . . . . ?
C44 C45 C46 C58 0(2) . . . . ?
C27 C45 C46 C58 141.3(14) . . . . ?
C44 C45 C46 C47 -142.0(15) . . . . ?
C27 C45 C46 C47 -1.2(17) . . . . ?
C58 C46 C47 C48 4(2) . . . . ?
C45 C46 C47 C48 144.8(15) . . . . ?
C58 C46 C47 C28 -140.5(14) . . . . ?
C45 C46 C47 C28 0.0(16) . . . . ?
C29 C28 C47 C48 0(2) . . . . ?
C27 C28 C47 C48 -142.9(16) . . . . ?
C29 C28 C47 C46 144.5(14) . . . . ?
C27 C28 C47 C46 1.3(17) . . . . ?
C46 C47 C48 C31 -139.1(16) . . . . ?
C28 C47 C48 C31 1(2) . . . . ?
C46 C47 C48 C49 -3(2) . . . . ?
C28 C47 C48 C49 136.8(15) . . . . ?
C30 C31 C48 C47 -2(2) . . . . ?
C32 C31 C48 C47 138.6(16) . . . . ?
C30 C31 C48 C49 -141.6(15) . . . . ?
C32 C31 C48 C49 -0.9(18) . . . . ?
C47 C48 C49 C59 2(2) . . . . ?
C31 C48 C49 C59 142.4(16) . . . . ?
C47 C48 C49 C50 -142.1(16) . . . . ?
C31 C48 C49 C50 -1.3(19) . . . . ?
C33 C32 C50 C51 1(3) . . . . ?
C31 C32 C50 C51 -145.6(17) . . . . ?
C33 C32 C50 C49 142.7(17) . . . . ?
C31 C32 C50 C49 -3.6(19) . . . . ?
C59 C49 C50 C51 0(3) . . . . ?
C48 C49 C50 C51 144.2(17) . . . . ?
C59 C49 C50 C32 -140.9(16) . . . . ?
C48 C49 C50 C32 3.0(19) . . . . ?
C32 C50 C51 C52 137.1(16) . . . . ?
C49 C50 C51 C52 0(3) . . . . ?
C32 C50 C51 C35 0(3) . . . . ?
C49 C50 C51 C35 -137.3(17) . . . . ?
C34 C35 C51 C50 3(3) . . . . ?
C36 C35 C51 C50 143.1(17) . . . . ?
C34 C35 C51 C52 -138.4(19) . . . . ?
C36 C35 C51 C52 2.0(19) . . . . ?
C50 C51 C52 C60 0(2) . . . . ?
C35 C51 C52 C60 140.5(16) . . . . ?
C50 C51 C52 C53 -143.0(17) . . . . ?
C35 C51 C52 C53 -2.3(18) . . . . ?
C60 C52 C53 C54 0(2) . . . . ?
C51 C52 C53 C54 143.8(16) . . . . ?
C60 C52 C53 C36 -141.7(15) . . . . ?
C51 C52 C53 C36 1.7(19) . . . . ?
C37 C36 C53 C54 1(2) . . . . ?
C35 C36 C53 C54 -141.6(16) . . . . ?
C37 C36 C53 C52 142.3(15) . . . . ?
C35 C36 C53 C52 0(2) . . . . ?
C52 C53 C54 C39 -138.9(17) . . . . ?
C36 C53 C54 C39 0(3) . . . . ?
C52 C53 C54 C55 0(3) . . . . ?
C36 C53 C54 C55 138.2(18) . . . . ?
C38 C39 C54 C53 -1(2) . . . . ?
C40 C39 C54 C53 143.3(16) . . . . ?
C38 C39 C54 C55 -144.2(15) . . . . ?
C40 C39 C54 C55 0(2) . . . . ?
C53 C54 C55 C56 1(3) . . . . ?
C39 C54 C55 C56 146.1(17) . . . . ?
C53 C54 C55 C41 -143.1(17) . . . . ?
C39 C54 C55 C41 1(2) . . . . ?
C42 C41 C55 C56 -3(3) . . . . ?
C40 C41 C55 C56 -147.5(16) . . . . ?
C42 C41 C55 C54 142.8(17) . . . . ?
C40 C41 C55 C54 -2(2) . . . . ?
C54 C55 C56 C60 -2(3) . . . . ?
C41 C55 C56 C60 139.4(17) . . . . ?
C54 C55 C56 C57 -138.2(18) . . . . ?
C41 C55 C56 C57 4(3) . . . . ?
C44 C43 C57 C58 3(3) . . . . ?
C42 C43 C57 C58 -137.7(17) . . . . ?
C44 C43 C57 C56 136.6(17) . . . . ?
C42 C43 C57 C56 -4(3) . . . . ?
C55 C56 C57 C43 0(3) . . . . ?
C60 C56 C57 C43 -141.1(17) . . . . ?
C55 C56 C57 C58 137.0(18) . . . . ?
C60 C56 C57 C58 -4(2) . . . . ?
C47 C46 C58 C57 138.9(17) . . . . ?
C45 C46 C58 C57 2(2) . . . . ?
C47 C46 C58 C59 -4(2) . . . . ?
C45 C46 C58 C59 -140.2(16) . . . . ?
C43 C57 C58 C46 -4(3) . . . . ?
C56 C57 C58 C46 -141.3(16) . . . . ?
C43 C57 C58 C59 141.6(17) . . . . ?
C56 C57 C58 C59 4(2) . . . . ?
C50 C49 C59 C58 138.2(17) . . . . ?
C48 C49 C59 C58 -1(3) . . . . ?
C50 C49 C59 C60 -1(3) . . . . ?
C48 C49 C59 C60 -139.7(16) . . . . ?
C46 C58 C59 C49 2(3) . . . . ?
C57 C58 C59 C49 -145.9(18) . . . . ?
C46 C58 C59 C60 144.5(15) . . . . ?
C57 C58 C59 C60 -3(2) . . . . ?
C53 C52 C60 C56 -1(2) . . . . ?
C51 C52 C60 C56 -138.7(16) . . . . ?
C53 C52 C60 C59 137.2(16) . . . . ?
C51 C52 C60 C59 0(2) . . . . ?
C55 C56 C60 C52 2(2) . . . . ?
C57 C56 C60 C52 144.1(16) . . . . ?
C55 C56 C60 C59 -139.9(17) . . . . ?
C57 C56 C60 C59 1.8(19) . . . . ?
C49 C59 C60 C52 1(2) . . . . ?
C58 C59 C60 C52 -143.0(15) . . . . ?
C49 C59 C60 C56 144.3(16) . . . . ?
C58 C59 C60 C56 0.7(19) . . . . ?
N4A Ni1A N1A C2A -33.7(15) . . . . ?
N3A Ni1A N1A C2A 127(24) . . . . ?
N2A Ni1A N1A C2A 149.6(15) . . . . ?
N4A Ni1A N1A C3A 154.6(12) . . . . ?
N3A Ni1A N1A C3A -45(25) . . . . ?
N2A Ni1A N1A C3A -22.1(12) . . . . ?
N1A Ni1A N2A C9A -150.1(15) . . . . ?
N4A Ni1A N2A C9A 117(10) . . . . ?
N3A Ni1A N2A C9A 29.4(15) . . . . ?
N1A Ni1A N2A C8A 23.7(11) . . . . ?
N4A Ni1A N2A C8A -69(11) . . . . ?
N3A Ni1A N2A C8A -156.8(11) . . . . ?
N1A Ni1A N3A C11A -8(25) . . . . ?
N4A Ni1A N3A C11A 152.5(14) . . . . ?
N2A Ni1A N3A C11A -30.8(14) . . . . ?
N1A Ni1A N3A C12A 179(100) . . . . ?
N4A Ni1A N3A C12A -20.2(10) . . . . ?
N2A Ni1A N3A C12A 156.5(10) . . . . ?
N1A Ni1A N4A C18A 31.1(15) . . . . ?
N3A Ni1A N4A C18A -148.5(15) . . . . ?
N2A Ni1A N4A C18A 123(10) . . . . ?
N1A Ni1A N4A C17A -160.9(11) . . . . ?
N3A Ni1A N4A C17A 19.5(11) . . . . ?
N2A Ni1A N4A C17A -69(11) . . . . ?
C3A N1A C2A C1A -168.5(15) . . . . ?
Ni1A N1A C2A C1A 20(2) . . . . ?
C3A N1A C2A C26A 7(3) . . . . ?
Ni1A N1A C2A C26A -164.9(15) . . . . ?
C18A C1A C2A N1A 5(3) . . . . ?
C18A C1A C2A C26A -171.2(16) . . . . ?
C2A N1A C3A C4A 35(2) . . . . ?
Ni1A N1A C3A C4A -152.6(15) . . . . ?
C2A N1A C3A C8A -156.7(14) . . . . ?
Ni1A N1A C3A C8A 15.8(17) . . . . ?
N1A C3A C4A C5A 171.0(16) . . . . ?
C8A C3A C4A C5A 4(2) . . . . ?
C3A C4A C5A C6A -4(3) . . . . ?
C4A C5A C6A C7A 1(3) . . . . ?
C5A C6A C7A C8A 1(3) . . . . ?
C6A C7A C8A N2A -172.6(17) . . . . ?
C6A C7A C8A C3A -1(3) . . . . ?
C9A N2A C8A C7A -34(3) . . . . ?
Ni1A N2A C8A C7A 152.6(18) . . . . ?
C9A N2A C8A C3A 154.2(16) . . . . ?
Ni1A N2A C8A C3A -19.7(16) . . . . ?
C4A C3A C8A C7A -2(3) . . . . ?
N1A C3A C8A C7A -170.9(15) . . . . ?
C4A C3A C8A N2A 172.0(15) . . . . ?
N1A C3A C8A N2A 2.8(19) . . . . ?
C8A N2A C9A C10A 165.3(15) . . . . ?
Ni1A N2A C9A C10A -21(3) . . . . ?
C8A N2A C9A C33A -3(3) . . . . ?
Ni1A N2A C9A C33A 170.1(12) . . . . ?
N2A C9A C10A C11A 6(3) . . . . ?
C33A C9A C10A C11A 175.9(15) . . . . ?
C12A N3A C11A C10A -163.1(15) . . . . ?
Ni1A N3A C11A C10A 25(2) . . . . ?
C12A N3A C11A C40A 5(2) . . . . ?
Ni1A N3A C11A C40A -166.6(12) . . . . ?
C9A C10A C11A N3A -8(3) . . . . ?
C9A C10A C11A C40A -176.5(16) . . . . ?
C11A N3A C12A C13A 26(3) . . . . ?
Ni1A N3A C12A C13A -161.5(16) . . . . ?
C11A N3A C12A C17A -154.8(16) . . . . ?
Ni1A N3A C12A C17A 17.6(16) . . . . ?
N3A C12A C13A C14A 174.1(16) . . . . ?
C17A C12A C13A C14A -5(3) . . . . ?
C12A C13A C14A C15A 1(3) . . . . ?
C13A C14A C15A C16A -2(3) . . . . ?
C14A C15A C16A C17A 6(3) . . . . ?
C15A C16A C17A N4A -173.5(16) . . . . ?
C15A C16A C17A C12A -10(2) . . . . ?
C18A N4A C17A C16A -40(2) . . . . ?
Ni1A N4A C17A C16A 151.5(14) . . . . ?
C18A N4A C17A C12A 155.1(16) . . . . ?
Ni1A N4A C17A C12A -13.3(17) . . . . ?
C13A C12A C17A C16A 10(3) . . . . ?
N3A C12A C17A C16A -169.2(14) . . . . ?
C13A C12A C17A N4A 176.0(16) . . . . ?
N3A C12A C17A N4A -3(2) . . . . ?
C17A N4A C18A C19A 0(3) . . . . ?
Ni1A N4A C18A C19A 167.2(14) . . . . ?
C17A N4A C18A C1A 175.1(15) . . . . ?
Ni1A N4A C18A C1A -18(2) . . . . ?
C2A C1A C18A N4A -6(3) . . . . ?
C2A C1A C18A C19A 170.4(15) . . . . ?
N4A C18A C19A C20A 93(2) . . . . ?
C1A C18A C19A C20A -82.2(19) . . . . ?
C18A C19A C20A C25A -178.3(17) . . . . ?
C18A C19A C20A C21A -3(3) . . . . ?
C25A C20A C21A C22A -9(3) . . . . ?
C19A C20A C21A C22A 175.6(19) . . . . ?
C20A C21A C22A C23A 7(3) . . . . ?
C21A C22A C23A C24A 0(3) . . . . ?
C22A C23A C24A C25A -4(3) . . . . ?
C21A C20A C25A C24A 5(3) . . . . ?
C19A C20A C25A C24A -179.3(18) . . . . ?
C23A C24A C25A C20A 1(3) . . . . ?
N1A C2A C26A C27A -102(2) . . . . ?
C1A C2A C26A C27A 73(2) . . . . ?
C2A C26A C27A C32A -178.6(17) . . . . ?
C2A C26A C27A C28A 7(3) . . . . ?
C32A C27A C28A C29A -1(3) . . . . ?
C26A C27A C28A C29A 173.8(17) . . . . ?
C27A C28A C29A C30A 5(3) . . . . ?
C28A C29A C30A C31A -8(3) . . . . ?
C29A C30A C31A C32A 7(3) . . . . ?
C28A C27A C32A C31A 0(3) . . . . ?
C26A C27A C32A C31A -174.3(19) . . . . ?
C30A C31A C32A C27A -3(3) . . . . ?
N2A C9A C33A C34A 92(2) . . . . ?
C10A C9A C33A C34A -77.9(19) . . . . ?
C9A C33A C34A C35A 8(3) . . . . ?
C9A C33A C34A C39A -158.6(16) . . . . ?
C39A C34A C35A C36A -11(3) . . . . ?
C33A C34A C35A C36A -177.2(18) . . . . ?
C34A C35A C36A C37A 9(3) . . . . ?
C35A C36A C37A C38A -5(3) . . . . ?
C36A C37A C38A C39A 3(3) . . . . ?
C37A C38A C39A C34A -6(3) . . . . ?
C35A C34A C39A C38A 10(3) . . . . ?
C33A C34A C39A C38A 177.8(19) . . . . ?
N3A C11A C40A C41A -98(2) . . . . ?
C10A C11A C40A C41A 71(2) . . . . ?
C11A C40A C41A C42A 9(3) . . . . ?
C11A C40A C41A C46A -172.5(17) . . . . ?
C46A C41A C42A C43A -6(3) . . . . ?
C40A C41A C42A C43A 172.2(18) . . . . ?
C41A C42A C43A C44A 7(3) . . . . ?
C42A C43A C44A C45A -6(3) . . . . ?
C43A C44A C45A C46A 4(3) . . . . ?
C44A C45A C46A C41A -3(3) . . . . ?
C42A C41A C46A C45A 3(3) . . . . ?
C40A C41A C46A C45A -175.0(18) . . . . ?
N3B Ni1B N1B C2B 21(14) . . . . ?
N2B Ni1B N1B C2B 153.5(13) . . . . ?
N4B Ni1B N1B C2B -24.5(13) . . . . ?
N3B Ni1B N1B C3B -155(13) . . . . ?
N2B Ni1B N1B C3B -23.4(11) . . . . ?
N4B Ni1B N1B C3B 158.6(11) . . . . ?
N3B Ni1B N2B C9B 19.1(13) . . . . ?
N4B Ni1B N2B C9B -89(18) . . . . ?
N1B Ni1B N2B C9B -158.6(13) . . . . ?
N3B Ni1B N2B C8B -160.2(11) . . . . ?
N4B Ni1B N2B C8B 92(18) . . . . ?
N1B Ni1B N2B C8B 22.0(11) . . . . ?
N2B Ni1B N3B C11B -20.5(15) . . . . ?
N4B Ni1B N3B C11B 157.5(14) . . . . ?
N1B Ni1B N3B C11B 111(13) . . . . ?
N2B Ni1B N3B C12B 159.1(11) . . . . ?
N4B Ni1B N3B C12B -22.9(11) . . . . ?
N1B Ni1B N3B C12B -69(13) . . . . ?
N3B Ni1B N4B C18B -155.2(13) . . . . ?
N2B Ni1B N4B C18B -47(19) . . . . ?
N1B Ni1B N4B C18B 22.7(13) . . . . ?
N3B Ni1B N4B C17B 25.4(11) . . . . ?
N2B Ni1B N4B C17B 134(18) . . . . ?
N1B Ni1B N4B C17B -156.8(11) . . . . ?
C18B C1B C2B N1B 10(3) . . . . ?
C18B C1B C2B C26B -175.2(18) . . . . ?
C3B N1B C2B C1B -170.1(17) . . . . ?
Ni1B N1B C2B C1B 14(2) . . . . ?
C3B N1B C2B C26B 15(2) . . . . ?
Ni1B N1B C2B C26B -161.0(12) . . . . ?
C2B N1B C3B C8B -157.4(16) . . . . ?
Ni1B N1B C3B C8B 19.0(18) . . . . ?
C2B N1B C3B C4B 28(3) . . . . ?
Ni1B N1B C3B C4B -155.1(13) . . . . ?
C8B C3B C4B C5B -1(2) . . . . ?
N1B C3B C4B C5B 172.6(15) . . . . ?
C3B C4B C5B C6B 2(2) . . . . ?
C4B C5B C6B C7B -3(3) . . . . ?
C5B C6B C7B C8B 2(3) . . . . ?
C4B C3B C8B N2B 173.8(14) . . . . ?
N1B C3B C8B N2B -1(2) . . . . ?
C4B C3B C8B C7B 1(3) . . . . ?
N1B C3B C8B C7B -174.0(14) . . . . ?
C9B N2B C8B C3B 162.8(16) . . . . ?
Ni1B N2B C8B C3B -18(2) . . . . ?
C9B N2B C8B C7B -24(3) . . . . ?
Ni1B N2B C8B C7B 155.4(12) . . . . ?
C6B C7B C8B C3B -1(2) . . . . ?
C6B C7B C8B N2B -174.2(16) . . . . ?
C8B N2B C9B C10B 178.3(15) . . . . ?
Ni1B N2B C9B C10B -1(2) . . . . ?
C8B N2B C9B C33B -13(3) . . . . ?
Ni1B N2B C9B C33B 167.4(11) . . . . ?
N2B C9B C10B C11B -27(3) . . . . ?
C33B C9B C10B C11B 164.1(16) . . . . ?
C12B N3B C11B C10B -176.3(13) . . . . ?
Ni1B N3B C11B C10B 3(2) . . . . ?
C12B N3B C11B C40B 19(2) . . . . ?
Ni1B N3B C11B C40B -162.0(12) . . . . ?
C9B C10B C11B N3B 26(3) . . . . ?
C9B C10B C11B C40B -166.7(17) . . . . ?
C11B N3B C12B C17B -166.4(15) . . . . ?
Ni1B N3B C12B C17B 14.0(18) . . . . ?
C11B N3B C12B C13B 26(3) . . . . ?
Ni1B N3B C12B C13B -154.0(15) . . . . ?
C17B C12B C13B C14B 3(2) . . . . ?
N3B C12B C13B C14B 171.3(17) . . . . ?
C12B C13B C14B C15B -1(3) . . . . ?
C13B C14B C15B C16B -1(3) . . . . ?
C14B C15B C16B C17B 2(2) . . . . ?
N3B C12B C17B N4B 7(2) . . . . ?
C13B C12B C17B N4B 177.4(14) . . . . ?
N3B C12B C17B C16B -172.5(14) . . . . ?
C13B C12B C17B C16B -3(2) . . . . ?
C18B N4B C17B C12B 155.7(15) . . . . ?
Ni1B N4B C17B C12B -24.9(17) . . . . ?
C18B N4B C17B C16B -24(2) . . . . ?
Ni1B N4B C17B C16B 155.1(13) . . . . ?
C15B C16B C17B C12B 0(3) . . . . ?
C15B C16B C17B N4B -179.9(15) . . . . ?
C2B C1B C18B N4B -14(3) . . . . ?
C2B C1B C18B C19B 171.1(18) . . . . ?
C17B N4B C18B C1B 171.4(16) . . . . ?
Ni1B N4B C18B C1B -8(2) . . . . ?
C17B N4B C18B C19B -13(2) . . . . ?
Ni1B N4B C18B C19B 167.4(12) . . . . ?
C1B C18B C19B C20B -78(2) . . . . ?
N4B C18B C19B C20B 106.7(17) . . . . ?
C18B C19B C20B C21B -8(2) . . . . ?
C18B C19B C20B C25B 169.6(16) . . . . ?
C25B C20B C21B C22B 5(3) . . . . ?
C19B C20B C21B C22B -177.2(17) . . . . ?
C20B C21B C22B C23B -3(3) . . . . ?
C21B C22B C23B C24B -1(3) . . . . ?
C22B C23B C24B C25B 4(3) . . . . ?
C23B C24B C25B C20B -3(3) . . . . ?
C21B C20B C25B C24B -2(3) . . . . ?
C19B C20B C25B C24B -179.9(17) . . . . ?
C1B C2B C26B C27B 81(2) . . . . ?
N1B C2B C26B C27B -104.0(17) . . . . ?
C2B C26B C27B C28B 0(3) . . . . ?
C2B C26B C27B C32B -171.7(14) . . . . ?
C26B C27B C28B C29B -171.1(17) . . . . ?
C32B C27B C28B C29B 0(3) . . . . ?
C27B C28B C29B C30B -2(3) . . . . ?
C28B C29B C30B C31B 4(3) . . . . ?
C29B C30B C31B C32B -4(3) . . . . ?
C30B C31B C32B C27B 2(3) . . . . ?
C28B C27B C32B C31B 0(2) . . . . ?
C26B C27B C32B C31B 171.9(16) . . . . ?
C10B C9B C33B C34B -97.0(18) . . . . ?
N2B C9B C33B C34B 94.9(18) . . . . ?
C9B C33B C34B C39B -166.8(17) . . . . ?
C9B C33B C34B C35B 23(2) . . . . ?
C39B C34B C35B C36B 12(3) . . . . ?
C33B C34B C35B C36B -177.5(18) . . . . ?
C34B C35B C36B C37B -10(3) . . . . ?
C35B C36B C37B C38B 5(4) . . . . ?
C36B C37B C38B C39B -1(3) . . . . ?
C35B C34B C39B C38B -8(3) . . . . ?
C33B C34B C39B C38B -178.1(16) . . . . ?
C37B C38B C39B C34B 3(3) . . . . ?
N3B C11B C40B C41B -104.9(19) . . . . ?
C10B C11B C40B C41B 89.5(17) . . . . ?
C11B C40B C41B C46B -178.0(15) . . . . ?
C11B C40B C41B C42B 2(2) . . . . ?
C46B C41B C42B C43B 2(2) . . . . ?
C40B C41B C42B C43B -178.3(16) . . . . ?
C41B C42B C43B C44B -3(2) . . . . ?
C42B C43B C44B C45B 2(3) . . . . ?
C43B C44B C45B C46B 1(3) . . . . ?
C40B C41B C46B C45B -179.4(18) . . . . ?
C42B C41B C46B C45B 1(2) . . . . ?
C44B C45B C46B C41B -2(3) . . . . ?
C160 C110 C120 C130 0.0 . . . . ?
C170 C110 C120 C130 179.6(3) . . . . ?
C110 C120 C130 C140 0.0 . . . . ?
C120 C130 C140 C150 0.0 . . . . ?
C130 C140 C150 C160 0.0 . . . . ?
C120 C110 C160 C150 0.0 . . . . ?
C170 C110 C160 C150 -179.6(3) . . . . ?
C140 C150 C160 C110 0.0 . . . . ?
C260 C210 C220 C230 0.0 . . . . ?
C270 C210 C220 C230 -179.8(3) . . . . ?
C210 C220 C230 C240 0.0 . . . . ?
C220 C230 C240 C250 0.0 . . . . ?
C230 C240 C250 C260 0.0 . . . . ?
C240 C250 C260 C210 0.0 . . . . ?
C220 C210 C260 C250 0.0 . . . . ?
C270 C210 C260 C250 179.8(3) . . . . ?
C360 C310 C320 C330 0.0 . . . . ?
C370 C310 C320 C330 -179.6(3) . . . . ?
C310 C320 C330 C340 0.0 . . . . ?
C320 C330 C340 C350 0.0 . . . . ?
C330 C340 C350 C360 0.0 . . . . ?
C340 C350 C360 C310 0.0 . . . . ?
C320 C310 C360 C350 0.0 . . . . ?
C370 C310 C360 C350 179.6(3) . . . . ?
C460 C410 C420 C430 0.3(3) . . . . ?
C470 C410 C420 C430 -179.8(3) . . . . ?
C410 C420 C430 C440 0.3(4) . . . . ?
C420 C430 C440 C450 -0.4(7) . . . . ?
C430 C440 C450 C460 -0.1(10) . . . . ?
C440 C450 C460 C410 0.7(9) . . . . ?
C420 C410 C460 C450 -0.8(7) . . . . ?
C470 C410 C460 C450 179.3(5) . . . . ?
C560 C510 C520 C530 0.0 . . . . ?
C570 C510 C520 C530 179.9(3) . . . . ?
C510 C520 C530 C540 0.0 . . . . ?
C520 C530 C540 C550 0.0 . . . . ?
C530 C540 C550 C560 0.0 . . . . ?
C540 C550 C560 C510 0.0 . . . . ?
C520 C510 C560 C550 0.0 . . . . ?
C570 C510 C560 C550 -179.9(3) . . . . ?
