#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/51/2105188.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105188
loop_
_publ_author_name
'Siegler, Maxime A.'
'Parkin, Sean'
'Brock, Carolyn Pratt'
_publ_section_title
;
 [Ni(MeCN)(H₂O)₂(NO₃)₂]·(15-crown-5)·MeCN: detailed
 study of a four-phase sequence that includes an intermediate modulated
 phase
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              389
_journal_page_last               400
_journal_paper_doi               10.1107/S0108768112018319
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C10 H20 O5, C2 H7 N3 Ni O8, C2 H3 N'
_chemical_formula_sum            'C14 H30 N4 Ni O13'
_chemical_formula_weight         521.13
_chemical_name_systematic
;
acetonitrilediaqual-κ¹O-nitrato-κ²O-nitratonickel(II) (15-crown-5)
acetonitrile solvate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and C P Brock'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.518(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1244(2)
_cell_length_b                   12.3469(2)
_cell_length_c                   8.14830(10)
_cell_measurement_reflns_used    2819
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1175.32(3)
_computing_cell_refinement       'DENZO-SMN (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Nonius, 1999)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELX-97 and local procedures'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      243(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'ω scans at fixed χ = 55°'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5172
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.9160
_exptl_absorpt_correction_T_min  0.8075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 2006)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         2828
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0662P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                1746
_reflns_number_total             2828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hw5021.cif
_cod_data_source_block           243K_I_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2105188
_cod_database_fobs_code          2105188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.0599(5) 0.1540(4) 0.6283(11) 0.0616(16) Uani d PDU 0.659(3) 1 . 1
H H1A 0.0630 0.1609 0.5098 0.074 Uiso calc PR 0.659(3) 1 . 1
H H1B -0.0200 0.1420 0.6285 0.074 Uiso calc PR 0.659(3) 1 . 1
C C2 0.1314(5) 0.0604(6) 0.7105(10) 0.0781(16) Uani d PDU 0.659(3) 1 . 1
H H2A 0.1329 0.0558 0.8311 0.094 Uiso calc PR 0.659(3) 1 . 1
H H2B 0.1003 -0.0074 0.6544 0.094 Uiso calc PR 0.659(3) 1 . 1
C C3 0.3273(4) 0.0050(5) 0.7832(7) 0.0775(13) Uani d PDU 0.659(3) 1 . 1
H H3A 0.3149 -0.0662 0.7280 0.093 Uiso calc PR 0.659(3) 1 . 1
H H3B 0.3213 -0.0031 0.9001 0.093 Uiso calc PR 0.659(3) 1 . 1
C C4 0.4429(8) 0.0453(8) 0.7858(16) 0.0713(18) Uani d PDU 0.659(3) 1 . 1
H H4A 0.4998 -0.0116 0.8281 0.086 Uiso calc PR 0.659(3) 1 . 1
H H4B 0.4452 0.0647 0.6702 0.086 Uiso calc PR 0.659(3) 1 . 1
C C5 0.5697(6) 0.2056(7) 0.9255(12) 0.061(2) Uani d PDU 0.3297(17) 1 . 1
H H5A 0.598(3) 0.220(4) 1.050(3) 0.073 Uiso d PD 0.50 1 A 1
H H5B 0.624(4) 0.155(4) 0.893(5) 0.073 Uiso d PD 0.50 1 B 1
C C6 0.5465(12) 0.3063(9) 0.8193(14) 0.062(2) Uani d PDU 0.3297(17) 1 . 1
H H6A 0.616(3) 0.340(4) 0.787(6) 0.074 Uiso d PD 0.50 1 C 1
H H6B 0.482(3) 0.328(4) 0.711(5) 0.074 Uiso d PD 0.50 1 D 1
O O1 0.1013(3) 0.2500 0.7189(4) 0.0514(10) Uani d SPDU 0.659(3) 2 . 1
O O2 0.2427(2) 0.0788(3) 0.6930(3) 0.0679(9) Uani d PDU 0.659(3) 1 . 1
O O3 0.4687(3) 0.1374(3) 0.8932(4) 0.0763(10) Uani d PDU 0.659(3) 1 . 1
C C5' 0.039(3) 0.3233(17) 0.635(5) 0.062(2) Uani d PDU 0.1703(17) 1 . 2
C C6' 0.0499(14) 0.2021(17) 0.639(2) 0.0616(16) Uani d PDU 0.1703(17) 1 . 2
C C7' 0.1577(13) 0.0459(9) 0.752(2) 0.0781(16) Uani d PDU 0.341(3) 1 . 2
H H7'1 0.094(6) -0.001(7) 0.689(8) 0.094 Uiso d PD 0.341(3) 1 . 2
H H7'2 0.176(6) 0.030(6) 0.874(4) 0.094 Uiso d PD 0.341(3) 1 . 2
C C8' 0.2681(8) 0.0113(10) 0.7181(14) 0.0775(13) Uani d PDU 0.341(3) 1 . 2
H H8'1 0.2810 -0.0659 0.7438 0.093 Uiso calc PR 0.341(3) 1 . 2
H H8'2 0.2643 0.0225 0.5976 0.093 Uiso calc PR 0.341(3) 1 . 2
C C9' 0.4639(14) 0.0665(18) 0.773(4) 0.0713(18) Uani d PDU 0.341(3) 1 . 2
H H9'1 0.4483 0.0739 0.6490 0.086 Uiso calc PR 0.341(3) 1 . 2
H H9'2 0.5000 -0.0041 0.8056 0.086 Uiso calc PR 0.341(3) 1 . 2
C C10' 0.5426(10) 0.1544(7) 0.8584(13) 0.061(2) Uani d PDU 0.341(3) 1 . 2
H H10A 0.5443 0.1595 0.9791 0.073 Uiso calc PR 0.341(3) 1 . 2
H H10B 0.6205 0.1413 0.8494 0.073 Uiso calc PR 0.341(3) 1 . 2
O O1' 0.4968(8) 0.2500 0.7703(10) 0.056(2) Uani d SPDU 0.341(3) 2 . 2
O O4' 0.1268(9) 0.1548(8) 0.7843(13) 0.0626(19) Uani d PDU 0.1703(17) 1 . 2
O O4'' 0.1494(10) 0.1390(8) 0.6444(13) 0.0626(19) Uani d PDU 0.1703(17) 1 . 2
O O5' 0.3592(5) 0.0725(6) 0.8209(6) 0.0599(16) Uani d PDU 0.341(3) 1 . 2
Ni Ni1 0.30423(4) 0.2661(3) 0.26822(6) 0.0390(7) Uani d PU 0.50 1 . .
O O6 0.3019(2) 0.2500 0.5159(3) 0.0542(6) Uani d SDU 1 2 . .
H H6C 0.296(4) 0.194(4) 0.567(9) 0.081 Uiso d PD 0.50 1 . .
H H6D 0.260(4) 0.296(3) 0.539(9) 0.081 Uiso d PD 0.50 1 . .
O O7 0.2958(3) 0.2746(5) 0.0177(3) 0.062(2) Uani d PDU 0.50 1 . .
H H7C 0.246(3) 0.2500 -0.064(4) 0.092 Uiso d SD 1 2 . .
H H7D 0.326(4) 0.326(4) -0.015(6) 0.092 Uiso d PD 0.50 1 . .
N N1' 0.246(2) 0.0424(16) 0.261(4) 0.062(3) Uani d PDU 0.234(13) 1 . 1
O O8' 0.3390(14) 0.0279(14) 0.359(3) 0.089(4) Uani d PDU 0.234(13) 1 . 1
O O9' 0.207(2) 0.1352(11) 0.2080(15) 0.073(5) Uani d PDU 0.234(13) 1 . 1
O O10' 0.203(10) -0.047(4) 0.264(8) 0.107(6) Uani d PDU 0.234(13) 1 . 1
N N1 0.2170(15) 0.051(2) 0.244(2) 0.062(3) Uani d PDU 0.266(13) 1 . 2
O O8 0.3110(19) 0.1016(15) 0.264(3) 0.076(4) Uani d PDU 0.266(13) 1 . 2
O O9 0.1263(15) 0.0975(16) 0.236(3) 0.103(6) Uani d PDU 0.266(13) 1 . 2
O O10 0.199(9) -0.046(3) 0.230(8) 0.107(6) Uani d PDU 0.266(13) 1 . 2
N N2 0.2025(9) 0.4481(13) 0.256(2) 0.055(2) Uani d PU 0.50 1 . .
O O11 0.3105(8) 0.4328(11) 0.2851(13) 0.0496(18) Uani d PU 0.50 1 . .
O O12 0.1465(10) 0.3585(9) 0.2200(9) 0.0619(16) Uani d PU 0.50 1 . .
O O13 0.1527(7) 0.5291(9) 0.2479(17) 0.097(3) Uani d PU 0.50 1 . .
C C11 0.6913(3) 0.2500 0.5154(6) 0.0843(14) Uani d SDU 1 2 . .
H H11A 0.744(3) 0.2500 0.444(5) 0.126 Uiso d SD 1 2 . .
H H11B 0.699(3) 0.314(2) 0.584(4) 0.126 Uiso d D 1 1 . .
C C12 0.5720(3) 0.2500 0.4174(4) 0.0561(9) Uani d SU 1 2 . .
N N3 0.4786(3) 0.2500 0.3419(3) 0.0550(7) Uani d SU 1 2 . .
C C13 -0.0684(4) 0.2500 -0.0150(6) 0.0937(15) Uani d SDU 1 2 . .
H H13A -0.105(4) 0.2500 -0.138(2) 0.141 Uiso d SD 1 2 . .
H H13B -0.012(3) 0.191(2) 0.012(4) 0.141 Uiso d D 1 1 . .
C C14 -0.1187(4) 0.2500 0.1237(6) 0.0687(10) Uani d SU 1 2 . .
N N4 -0.1612(4) 0.2500 0.2302(6) 0.1109(15) Uani d SU 1 2 . .
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C2 . . 109.4(6) no
O1 C1 H1A . . 109.8 no
C2 C1 H1A . . 109.8 no
O1 C1 H1B . . 109.8 no
C2 C1 H1B . . 109.8 no
H1A C1 H1B . . 108.2 no
O2 C2 C1 . . 106.7(5) no
O2 C2 H2A . . 110.4 no
C1 C2 H2A . . 110.4 no
O2 C2 H2B . . 110.4 no
C1 C2 H2B . . 110.4 no
H2A C2 H2B . . 108.6 no
O2 C2 H7'1 . . 125(6) no
C1 C2 H7'1 . . 112(6) no
H2A C2 H7'1 . . 91.2 no
H2B C2 H7'1 . . 18.9 no
O2 C2 H7'2 . . 90(3) no
C1 C2 H7'2 . . 134(4) no
H2A C2 H7'2 . . 25.8 no
H2B C2 H7'2 . . 103.1 no
H7'1 C2 H7'2 . . 91(3) no
O2 C3 C4 . . 109.9(7) no
O2 C3 H3A . . 109.7 no
C4 C3 H3A . . 109.7 no
O2 C3 H3B . . 109.7 no
C4 C3 H3B . . 109.7 no
H3A C3 H3B . . 108.2 no
O3 C4 C3 . . 109.3(5) no
O3 C4 H4A . . 109.8 no
C3 C4 H4A . . 109.8 no
O3 C4 H4B . . 109.8 no
C3 C4 H4B . . 109.8 no
H4A C4 H4B . . 108.3 no
C6 C5 C5 4_565 4_565 100.0(12) no
C6 C5 O3 4_565 . 71.4(10) no
C5 C5 O3 4_565 . 125.5(4) no
C6 C5 C6 4_565 . 66.1(14) no
C5 C5 C6 4_565 . 33.9(5) no
O3 C5 C6 . . 111.0(8) no
C6 C5 H5A 4_565 . 179(3) no
C5 C5 H5A 4_565 . 80(3) no
O3 C5 H5A . . 109(3) no
C6 C5 H5A . . 113(3) no
C6 C5 H5B 4_565 . 71(3) no
C5 C5 H5B 4_565 . 129(3) no
O3 C5 H5B . . 100(3) no
C6 C5 H5B . . 114(3) no
H5A C5 H5B . . 109(2) no
C5 C6 C6 4_565 4_565 80.0(12) no
C5 C6 O3 4_565 4_565 74.4(9) no
C6 C6 O3 4_565 4_565 119.1(5) no
C5 C6 C5 4_565 . 46.1(11) no
C6 C6 C5 4_565 . 33.9(5) no
O3 C6 C5 4_565 . 101.7(7) no
C5 C6 H6A 4_565 . 105(3) no
C6 C6 H6A 4_565 . 113(3) no
O3 C6 H6A 4_565 . 126(3) no
C5 C6 H6A . . 116(3) no
C5 C6 H6B 4_565 . 151(3) no
C6 C6 H6B 4_565 . 105(3) no
O3 C6 H6B 4_565 . 79(3) no
C5 C6 H6B . . 133(3) no
H6A C6 H6B . . 99(2) no
C1 O1 C1 4_565 . 113.7(7) no
C2 O2 C3 . . 114.9(4) no
C4 O3 C6 . 4_565 101.0(5) no
C4 O3 C5 . . 127.9(5) no
C6 O3 C5 4_565 . 34.3(4) no
C6' C5' O4'' 4_565 4_565 88(7) no
C6' C5' O4' 4_565 4_565 85(8) no
O4'' C5' O4' 4_565 4_565 53.1(14) no
C6' C5' C6' 4_565 . 17(5) no
O4'' C5' C6' 4_565 . 105(2) no
O4' C5' C6' 4_565 . 97(2) no
C6' C5' C5' 4_565 4_565 22(6) no
O4'' C5' C5' 4_565 4_565 109.4(11) no
O4' C5' C5' 4_565 4_565 101.0(10) no
C6' C5' C5' . 4_565 4.8(17) no
C5' C6' C6' 4_565 4_565 158(6) no
C5' C6' O4' 4_565 . 82(7) no
C6' C6' O4' 4_565 . 114.2(10) no
C5' C6' O4'' 4_565 . 78(6) no
C6' C6' O4'' 4_565 . 123.1(11) no
O4' C6' O4'' . . 52.4(7) no
C5' C6' C5' 4_565 . 153(8) no
C6' C6' C5' 4_565 . 4.8(16) no
O4' C6' C5' . . 118(3) no
O4'' C6' C5' . . 128(2) no
O4'' C7' O4' . . 51.9(7) no
O4'' C7' C8' . . 92.2(10) no
O4' C7' C8' . . 126.1(12) no
O4'' C7' H7'1 . . 103(5) no
O4' C7' H7'1 . . 116(6) no
C8' C7' H7'1 . . 111(6) no
O4'' C7' H7'2 . . 138(5) no
O4' C7' H7'2 . . 90(5) no
C8' C7' H7'2 . . 99(5) no
H7'1 C7' H7'2 . . 110(3) no
O5' C8' C7' . . 109.5(11) no
O5' C8' H8'1 . . 109.8 no
C7' C8' H8'1 . . 109.8 no
O5' C8' H8'2 . . 109.8 no
C7' C8' H8'2 . . 109.8 no
H8'1 C8' H8'2 . . 108.2 no
O5' C9' C10' . . 109.8(11) no
O5' C9' H9'1 . . 109.7 no
C10' C9' H9'1 . . 109.7 no
O5' C9' H9'2 . . 109.7 no
C10' C9' H9'2 . . 109.7 no
H9'1 C9' H9'2 . . 108.2 no
O1' C10' C9' . . 104.8(14) no
O1' C10' H5B . . 112(3) no
C9' C10' H5B . . 129(3) no
O1' C10' H10A . . 110.8 no
C9' C10' H10A . . 110.8 no
H5B C10' H10A . . 87.7 no
O1' C10' H10B . . 110.8 no
C9' C10' H10B . . 110.8 no
H5B C10' H10B . . 23.0 no
H10A C10' H10B . . 108.9 no
C10' O1' C10' . 4_565 113.0(11) no
C10' O1' H6B . . 167(2) no
C10' O1' H6B 4_565 . 58(2) no
O4'' O4' C5' . 4_565 62.9(16) no
O4'' O4' C6' . . 64.0(7) no
C5' O4' C6' 4_565 . 13.7(18) no
O4'' O4' C7' . . 63.7(6) no
C5' O4' C7' 4_565 . 101.1(14) no
C6' O4' C7' . . 112.0(11) no
O4' O4'' C5' . 4_565 64.0(19) no
O4' O4'' C6' . . 63.6(6) no
C5' O4'' C6' 4_565 . 13.7(19) no
O4' O4'' C7' . . 64.4(6) no
C5' O4'' C7' 4_565 . 102.2(14) no
C6' O4'' C7' . . 112.2(11) no
C8' O5' C9' . . 114.9(9) no
Ni1 Ni1 O8 4_565 4_565 176.6(8) no
Ni1 Ni1 O9' 4_565 4_565 136.7(8) no
O8 Ni1 O9' 4_565 4_565 45.8(10) no
Ni1 Ni1 O9' 4_565 . 35.4(7) no
O8 Ni1 O9' 4_565 . 147.0(12) no
O9' Ni1 O9' 4_565 . 101.3(15) no
Ni1 Ni1 O7 4_565 . 93.0(2) no
O8 Ni1 O7 4_565 . 85.1(9) no
O9' Ni1 O7 4_565 . 79.9(6) no
O9' Ni1 O7 . . 85.7(5) no
Ni1 Ni1 O8 4_565 . 2.8(6) no
O8 Ni1 O8 4_565 . 173.8(14) no
O9' Ni1 O8 4_565 . 138.6(11) no
O9' Ni1 O8 . . 37.4(8) no
O7 Ni1 O8 . . 91.5(7) no
Ni1 Ni1 O6 4_565 . 84.38(9) no
O8 Ni1 O6 4_565 . 97.7(9) no
O9' Ni1 O6 4_565 . 99.6(6) no
O9' Ni1 O6 . . 90.1(5) no
O7 Ni1 O6 . . 175.56(19) no
O8 Ni1 O6 . . 86.0(7) no
Ni1 Ni1 N3 4_565 . 84.41(9) no
O8 Ni1 N3 4_565 . 92.8(8) no
O9' Ni1 N3 4_565 . 138.4(9) no
O9' Ni1 N3 . . 119.4(8) no
O7 Ni1 N3 . . 94.07(12) no
O8 Ni1 N3 . . 82.2(6) no
O6 Ni1 N3 . . 89.23(10) no
Ni1 Ni1 O11 4_565 . 176.1(3) no
O8 Ni1 O11 4_565 . 5.3(10) no
O9' Ni1 O11 4_565 . 45.9(8) no
O9' Ni1 O11 . . 147.0(8) no
O7 Ni1 O11 . . 90.4(3) no
O8 Ni1 O11 . . 175.4(5) no
O6 Ni1 O11 . . 92.4(3) no
N3 Ni1 O11 . . 93.5(3) no
Ni1 Ni1 O7 4_565 4_565 75.98(19) no
O8 Ni1 O7 4_565 4_565 102.1(8) no
O9' Ni1 O7 4_565 4_565 92.4(5) no
O9' Ni1 O7 . 4_565 71.9(6) no
O7 Ni1 O7 . 4_565 17.0(3) no
O8 Ni1 O7 . 4_565 74.5(7) no
O6 Ni1 O7 . 4_565 160.0(2) no
N3 Ni1 O7 . 4_565 92.32(13) no
O11 Ni1 O7 . 4_565 107.4(4) no
Ni1 Ni1 O12 4_565 . 121.7(2) no
O8 Ni1 O12 4_565 . 61.2(8) no
O9' Ni1 O12 4_565 . 17.8(10) no
O9' Ni1 O12 . . 87.0(8) no
O7 Ni1 O12 . . 89.2(2) no
O8 Ni1 O12 . . 124.0(6) no
O6 Ni1 O12 . . 89.2(2) no
N3 Ni1 O12 . . 153.5(3) no
O11 Ni1 O12 . . 60.2(3) no
O7 Ni1 O12 4_565 . 98.1(2) no
Ni1 Ni1 O12 4_565 4_565 50.19(18) no
O8 Ni1 O12 4_565 4_565 132.7(8) no
O9' Ni1 O12 4_565 4_565 87.2(9) no
O9' Ni1 O12 . 4_565 17.0(9) no
O7 Ni1 O12 . 4_565 92.6(2) no
O8 Ni1 O12 . 4_565 52.5(6) no
O6 Ni1 O12 . 4_565 83.0(2) no
N3 Ni1 O12 . 4_565 134.4(2) no
O11 Ni1 O12 . 4_565 131.6(3) no
O7 Ni1 O12 4_565 4_565 81.7(2) no
O12 Ni1 O12 . 4_565 71.5(4) no
Ni1 O6 Ni1 4_565 . 11.24(18) no
Ni1 O6 H6C 4_565 . 117(6) no
Ni1 O6 H6C . . 128(6) no
Ni1 O6 H6D 4_565 . 118(5) no
Ni1 O6 H6D . . 110(5) no
H6C O6 H6D . . 108(3) no
O7 O7 Ni1 4_565 . 87.0(2) no
O7 O7 Ni1 4_565 4_565 75.98(19) no
Ni1 O7 Ni1 . 4_565 11.05(18) no
O7 O7 H7C 4_565 . 68.3(7) no
Ni1 O7 H7C . . 129(3) no
Ni1 O7 H7C 4_565 . 122(3) no
O7 O7 H7D 4_565 . 141(5) no
Ni1 O7 H7D . . 118(3) no
Ni1 O7 H7D 4_565 . 127(3) no
H7C O7 H7D . . 109(3) no
N2 N1' O11 4_565 4_565 144(4) no
N2 N1' O8' 4_565 . 144(6) no
O11 N1' O8' 4_565 . 39.3(11) no
N2 N1' O10' 4_565 . 77(6) no
O11 N1' O10' 4_565 . 136(6) no
O8' N1' O10' . . 100(6) no
N2 N1' O9' 4_565 . 60(2) no
O11 N1' O9' 4_565 . 89(2) no
O8' N1' O9' . . 124(2) no
O10' N1' O9' . . 134(6) no
N2 N1' O13 4_565 4_565 51(2) no
O11 N1' O13 4_565 4_565 161.5(17) no
O8' N1' O13 . 4_565 122.8(16) no
O10' N1' O13 . 4_565 26(6) no
O9' N1' O13 . 4_565 108.8(15) no
N2 N1' O12 4_565 4_565 35(2) no
O11 N1' O12 4_565 4_565 111.4(19) no
O8' N1' O12 . 4_565 137(2) no
O10' N1' O12 . 4_565 112(6) no
O9' N1' O12 . 4_565 25.6(8) no
O13 N1' O12 4_565 4_565 85.6(11) no
O11 O8' N1' 4_565 . 41.7(17) no
O11 O8' N2 4_565 4_565 47.6(14) no
N1' O8' N2 . 4_565 11(2) no
O12 O9' N2 4_565 4_565 84.7(14) no
O12 O9' N1' 4_565 . 109.1(19) no
N2 O9' N1' 4_565 . 24.6(16) no
O12 O9' O11 4_565 4_565 136.1(14) no
N2 O9' O11 4_565 4_565 56.4(9) no
N1' O9' O11 . 4_565 32.9(12) no
O12 O9' Ni1 4_565 4_565 121(2) no
N2 O9' Ni1 4_565 4_565 132.0(15) no
N1' O9' Ni1 . 4_565 113.0(15) no
O11 O9' Ni1 4_565 4_565 80.9(14) no
O12 O9' Ni1 4_565 . 114(2) no
N2 O9' Ni1 4_565 . 138.8(13) no
N1' O9' Ni1 . . 120.7(15) no
O11 O9' Ni1 4_565 . 88.8(13) no
Ni1 O9' Ni1 4_565 . 7.93(17) no
O13 O10' N2 4_565 4_565 70(7) no
O13 O10' N1' 4_565 . 94(8) no
N2 O10' N1' 4_565 . 25.1(16) no
N2 N1 O11 4_565 4_565 136(7) no
N2 N1 O10 4_565 . 86(10) no
O11 N1 O10 4_565 . 110(5) no
N2 N1 O9 4_565 . 37(9) no
O11 N1 O9 4_565 . 140(2) no
O10 N1 O9 . . 108(6) no
N2 N1 O13 4_565 4_565 57(9) no
O11 N1 O13 4_565 4_565 136(3) no
O10 N1 O13 . 4_565 30(4) no
O9 N1 O13 . 4_565 79.5(16) no
N2 N1 O8 4_565 . 135(8) no
O11 N1 O8 4_565 . 20.9(9) no
O10 N1 O8 . . 129(5) no
O9 N1 O8 . . 123(3) no
O13 N1 O8 4_565 . 157(3) no
N2 N1 O12 4_565 4_565 60(10) no
O11 N1 O12 4_565 4_565 116(2) no
O10 N1 O12 . 4_565 134(6) no
O9 N1 O12 . 4_565 26.8(9) no
O13 N1 O12 4_565 4_565 105.8(15) no
O8 N1 O12 . 4_565 97(2) no
O11 O8 N1 4_565 . 59(3) no
O11 O8 N2 4_565 4_565 61(3) no
N1 O8 N2 . 4_565 6.3(10) no
O11 O8 Ni1 4_565 4_565 155(5) no
N1 O8 Ni1 . 4_565 116(2) no
N2 O8 Ni1 4_565 4_565 112.1(14) no
O11 O8 Ni1 4_565 . 156(5) no
N1 O8 Ni1 . . 117(2) no
N2 O8 Ni1 4_565 . 112.7(13) no
Ni1 O8 Ni1 4_565 . 0.67(15) no
O12 O9 N2 4_565 4_565 97(2) no
O12 O9 N1 4_565 . 91(3) no
N2 O9 N1 4_565 . 7.3(19) no
O12 O9 O13 4_565 4_565 141(3) no
N2 O9 O13 4_565 4_565 46.7(12) no
N1 O9 O13 . 4_565 51.4(14) no
O13 O10 N1 4_565 . 79(4) no
O13 O10 N2 4_565 4_565 69(4) no
N1 O10 N2 . 4_565 10.4(12) no
N1 N2 N1' 4_565 4_565 30(8) no
N1 N2 O9 4_565 4_565 136(10) no
N1' N2 O9 4_565 4_565 160(3) no
N1 N2 O9' 4_565 4_565 76(10) no
N1' N2 O9' 4_565 4_565 95(3) no
O9 N2 O9' 4_565 4_565 64.9(14) no
N1 N2 O13 4_565 . 113(10) no
N1' N2 O13 4_565 . 108(3) no
O9 N2 O13 4_565 . 91.7(15) no
O9' N2 O13 4_565 . 148.6(15) no
N1 N2 O10' 4_565 4_565 89(9) no
N1' N2 O10' 4_565 4_565 78(5) no
O9 N2 O10' 4_565 4_565 122(6) no
O9' N2 O10' 4_565 4_565 161.1(19) no
O13 N2 O10' . 4_565 30(6) no
N1 N2 O10 4_565 4_565 83(10) no
N1' N2 O10 4_565 4_565 78(6) no
O9 N2 O10 4_565 4_565 121(5) no
O9' N2 O10 4_565 4_565 149(3) no
O13 N2 O10 . 4_565 31(4) no
O10' N2 O10 4_565 4_565 12(5) no
N1 N2 O11 4_565 . 37(6) no
N1' N2 O11 4_565 . 22(3) no
O9 N2 O11 4_565 . 139.3(17) no
O9' N2 O11 4_565 . 77.4(14) no
O13 N2 O11 . . 128.9(14) no
O10' N2 O11 4_565 . 99(5) no
O10 N2 O11 4_565 . 100(5) no
N1 N2 O12 4_565 . 111(10) no
N1' N2 O12 4_565 . 131(3) no
O9 N2 O12 4_565 . 28.7(9) no
O9' N2 O12 4_565 . 36.5(12) no
O13 N2 O12 . . 119.4(11) no
O10' N2 O12 4_565 . 150(6) no
O10 N2 O12 4_565 . 144(5) no
O11 N2 O12 . . 111.4(13) no
N1 N2 O8 4_565 4_565 38(7) no
N1' N2 O8 4_565 4_565 38(2) no
O9 N2 O8 4_565 4_565 122.1(16) no
O9' N2 O8 4_565 4_565 59.1(12) no
O13 N2 O8 . 4_565 145.7(14) no
O10' N2 O8 4_565 4_565 116(5) no
O10 N2 O8 4_565 4_565 115(5) no
O11 N2 O8 . 4_565 18.3(9) no
O12 N2 O8 . 4_565 93.6(11) no
N1 N2 O8' 4_565 4_565 54(7) no
N1' N2 O8' 4_565 4_565 25(4) no
O9 N2 O8' 4_565 4_565 151.7(16) no
O9' N2 O8' 4_565 4_565 101.8(14) no
O13 N2 O8' . 4_565 107.9(13) no
O10' N2 O8' 4_565 4_565 79(5) no
O10 N2 O8' 4_565 4_565 84(6) no
O11 N2 O8' . 4_565 26.6(6) no
O12 N2 O8' . 4_565 131.1(12) no
O8 N2 O8' 4_565 4_565 44.0(10) no
O8 O11 O8' 4_565 4_565 145(4) no
O8 O11 N1' 4_565 4_565 111(4) no
O8' O11 N1' 4_565 4_565 99.0(16) no
O8 O11 N1 4_565 4_565 100(3) no
O8' O11 N1 4_565 4_565 109(2) no
N1' O11 N1 4_565 4_565 12(2) no
O8 O11 N2 4_565 . 101(4) no
O8' O11 N2 4_565 . 105.8(18) no
N1' O11 N2 4_565 . 14.3(19) no
N1 O11 N2 4_565 . 6.9(11) no
O8 O11 O9' 4_565 4_565 54(4) no
O8' O11 O9' 4_565 4_565 145.4(17) no
N1' O11 O9' 4_565 4_565 57.8(13) no
N1 O11 O9' 4_565 4_565 45.8(14) no
N2 O11 O9' . 4_565 46.1(9) no
O8 O11 Ni1 4_565 . 19(4) no
O8' O11 Ni1 4_565 . 132.5(14) no
N1' O11 Ni1 4_565 . 110.0(14) no
N1 O11 Ni1 4_565 . 98.1(14) no
N2 O11 Ni1 . . 96.7(12) no
O9' O11 Ni1 4_565 . 53.2(8) no
O9 O12 O9' 4_565 4_565 112(3) no
O9 O12 N2 4_565 . 54.4(19) no
O9' O12 N2 4_565 . 58.8(12) no
O9 O12 N1 4_565 4_565 62(2) no
O9' O12 N1 4_565 4_565 50.6(15) no
N2 O12 N1 . 4_565 8.6(14) no
O9 O12 N1' 4_565 4_565 68(2) no
O9' O12 N1' 4_565 4_565 45.3(14) no
N2 O12 N1' . 4_565 13.7(10) no
N1 O12 N1' 4_565 4_565 7.2(15) no
O9 O12 Ni1 4_565 . 143(2) no
O9' O12 Ni1 4_565 . 41.6(15) no
N2 O12 Ni1 . . 91.4(8) no
N1 O12 Ni1 4_565 . 85.2(12) no
N1' O12 Ni1 4_565 . 78.3(8) no
O9 O12 Ni1 4_565 4_565 150(2) no
O9' O12 Ni1 4_565 4_565 48.8(15) no
N2 O12 Ni1 . 4_565 99.5(9) no
N1 O12 Ni1 4_565 4_565 93.4(12) no
N1' O12 Ni1 4_565 4_565 86.4(9) no
Ni1 O12 Ni1 . 4_565 8.11(14) no
O10' O13 O10 4_565 4_565 24(10) no
O10' O13 N2 4_565 . 80(2) no
O10 O13 N2 4_565 . 80(3) no
O10' O13 N1 4_565 4_565 73(3) no
O10 O13 N1 4_565 4_565 71(3) no
N2 O13 N1 . 4_565 9.3(10) no
O10' O13 N1' 4_565 4_565 59(3) no
O10 O13 N1' 4_565 4_565 60(3) no
N2 O13 N1' . 4_565 20.9(12) no
N1 O13 N1' 4_565 4_565 13.9(13) no
O10' O13 O9 4_565 4_565 122(3) no
O10 O13 O9 4_565 4_565 119(3) no
N2 O13 O9 . 4_565 41.5(10) no
N1 O13 O9 4_565 4_565 49.2(9) no
N1' O13 O9 4_565 4_565 62.4(9) no
C12 C11 H11A . . 113(3) no
C12 C11 H11B . . 104(2) no
H11A C11 H11B . . 111.8(18) no
N3 C12 C11 . . 179.5(4) no
C12 N3 Ni1 . 4_565 164.0(2) no
C12 N3 Ni1 . . 164.0(2) no
Ni1 N3 Ni1 4_565 . 11.18(18) no
C14 C13 H13A . . 130(3) no
C14 C13 H13B . . 104(2) no
H13A C13 H13B . . 109.0(18) no
N4 C14 C13 . . 178.2(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.416(6) no
C1 C2 . 1.491(7) no
C1 H1A . 0.9800 no
C1 H1B . 0.9800 no
C2 O2 . 1.413(6) no
C2 H2A . 0.9800 no
C2 H2B . 0.9800 no
C2 H7'1 . 0.87(5) no
C2 H7'2 . 1.35(3) no
C3 O2 . 1.421(5) no
C3 C4 . 1.481(6) no
C3 H3A . 0.9800 no
C3 H3B . 0.9800 no
C4 O3 . 1.418(7) no
C4 H4A . 0.9800 no
C4 H4B . 0.9800 no
C5 C6 4_565 0.849(11) no
C5 C5 4_565 1.096(18) no
C5 O3 . 1.451(8) no
C5 C6 . 1.498(8) no
C5 H5A . 0.996(18) no
C5 H5B . 0.990(19) no
C6 C5 4_565 0.849(11) no
C6 C6 4_565 1.39(2) no
C6 O3 4_565 1.428(11) no
C6 H6A . 1.031(19) no
C6 H6B . 1.040(19) no
O1 C1 4_565 1.416(6) no
O3 C6 4_565 1.428(11) no
C5' C6' 4_565 0.34(5) no
C5' O4'' 4_565 1.40(3) no
C5' O4' 4_565 1.41(4) no
C5' C6' . 1.502(10) no
C5' C5' 4_565 1.81(4) no
C6' C5' 4_565 0.34(5) no
C6' C6' 4_565 1.18(4) no
C6' O4' . 1.422(10) no
C6' O4'' . 1.427(10) no
C7' O4'' . 1.431(9) no
C7' O4' . 1.440(10) no
C7' C8' . 1.498(9) no
C7' H7'1 . 0.99(2) no
C7' H7'2 . 0.98(2) no
C8' O5' . 1.414(8) no
C8' H8'1 . 0.9800 no
C8' H8'2 . 0.9800 no
C9' O5' . 1.426(9) no
C9' C10' . 1.490(10) no
C9' H9'1 . 0.9800 no
C9' H9'2 . 0.9800 no
C10' O1' . 1.416(8) no
C10' H5B . 0.95(4) no
C10' H10A . 0.9800 no
C10' H10B . 0.9800 no
O1' C10' 4_565 1.416(8) no
O1' H6B . 1.07(5) no
O4' O4'' . 1.257(14) no
O4' C5' 4_565 1.41(4) no
O4'' C5' 4_565 1.40(3) no
Ni1 Ni1 4_565 0.399(7) no
Ni1 O8 4_565 1.635(19) no
Ni1 O9' 4_565 1.673(14) no
Ni1 O9' . 1.982(13) no
Ni1 O7 . 2.019(3) no
Ni1 O8 . 2.034(18) no
Ni1 O6 . 2.036(2) no
Ni1 N3 . 2.047(3) no
Ni1 O11 . 2.063(14) no
Ni1 O7 4_565 2.078(3) no
Ni1 O12 . 2.170(15) no
Ni1 O12 4_565 2.404(16) no
O6 Ni1 4_565 2.036(2) no
O6 H6C . 0.819(19) no
O6 H6D . 0.822(19) no
O7 O7 4_565 0.608(12) no
O7 Ni1 4_565 2.079(3) no
O7 H7C . 0.823(18) no
O7 H7D . 0.809(19) no
N1' N2 4_565 0.53(3) no
N1' O11 4_565 0.81(2) no
N1' O8' . 1.210(10) no
N1' O10' . 1.223(10) no
N1' O9' . 1.269(10) no
N1' O13 4_565 1.42(3) no
N1' O12 4_565 1.69(2) no
O8' O11 4_565 0.777(16) no
O8' N2 4_565 1.67(2) no
O9' O12 4_565 0.77(2) no
O9' N2 4_565 1.109(19) no
O9' O11 4_565 1.50(2) no
O9' Ni1 4_565 1.673(14) no
O10' O13 4_565 0.63(13) no
O10' N2 4_565 1.22(5) no
N1 N2 4_565 0.22(2) no
N1 O11 4_565 1.11(2) no
N1 O10 . 1.223(10) no
N1 O9 . 1.226(10) no
N1 O13 4_565 1.27(3) no
N1 O8 . 1.271(10) no
N1 O12 4_565 1.39(3) no
O8 O11 4_565 0.460(16) no
O8 N2 4_565 1.44(3) no
O8 Ni1 4_565 1.635(19) no
O9 O12 4_565 0.625(14) no
O9 N2 4_565 1.06(2) no
O9 O13 4_565 1.59(2) no
O10 O13 4_565 0.65(9) no
O10 N2 4_565 1.23(4) no
N2 N1 4_565 0.22(2) no
N2 N1' 4_565 0.53(3) no
N2 O9 4_565 1.06(2) no
N2 O9' 4_565 1.109(19) no
N2 O13 . 1.161(16) no
N2 O10' 4_565 1.22(5) no
N2 O10 4_565 1.23(4) no
N2 O11 . 1.281(10) no
N2 O12 . 1.290(14) no
N2 O8 4_565 1.44(3) no
N2 O8' 4_565 1.67(2) no
O11 O8 4_565 0.460(16) no
O11 O8' 4_565 0.777(16) no
O11 N1' 4_565 0.81(2) no
O11 N1 4_565 1.11(2) no
O11 O9' 4_565 1.50(2) no
O12 O9 4_565 0.625(14) no
O12 O9' 4_565 0.77(2) no
O12 N1 4_565 1.39(3) no
O12 N1' 4_565 1.69(2) no
O12 Ni1 4_565 2.404(16) no
O13 O10' 4_565 0.63(13) no
O13 O10 4_565 0.65(9) no
O13 N1 4_565 1.27(3) no
O13 N1' 4_565 1.42(3) no
O13 O9 4_565 1.59(2) no
C11 C12 . 1.453(6) no
C11 H11A . 0.970(14) no
C11 H11B . 0.962(13) no
C12 N3 . 1.135(4) no
N3 Ni1 4_565 2.047(3) no
C13 C14 . 1.421(6) no
C13 H13A . 0.982(14) no
C13 H13B . 0.982(13) no
C14 N4 . 1.121(5) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O6 H6C O2 . 0.819(19) 1.96(3) 2.760(4) 165(6)
O6 H6D O4'' 4_565 0.822(19) 1.94(3) 2.726(11) 159(6)
O7 H7C O1 1_554 0.823(18) 2.14(2) 2.916(5) 158.0(10)
O7 H7D O3 4_564 0.809(19) 2.11(4) 2.782(5) 141(6)
O7 H7C O4' 1_554 0.823(18) 2.014(19) 2.813(11) 164(2)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 O2 . . -64.2(8) no
O2 C3 C4 O3 . . 70.4(10) no
C6 C5 C6 C5 4_565 4_565 179.997(5) no
O3 C5 C6 C5 . 4_565 122.9(8) no
C5 C5 C6 C6 4_565 4_565 180.003(6) no
O3 C5 C6 C6 . 4_565 -57.0(8) no
C6 C5 C6 O3 4_565 4_565 125.6(7) no
C5 C5 C6 O3 4_565 4_565 -54.4(7) no
O3 C5 C6 O3 . 4_565 68.5(9) no
C2 C1 O1 C1 . 4_565 164.4(3) no
C1 C2 O2 C3 . . 172.2(5) no
C4 C3 O2 C2 . . -168.0(6) no
C3 C4 O3 C6 . 4_565 -152.6(10) no
C3 C4 O3 C5 . . -176.5(6) no
C6 C5 O3 C4 4_565 . 44.8(16) no
C5 C5 O3 C4 4_565 . 133.9(8) no
C6 C5 O3 C4 . . 98.8(10) no
C5 C5 O3 C6 4_565 4_565 89.2(12) no
C6 C5 O3 C6 . 4_565 54.1(13) no
C6' C5' C6' C5' 4_565 4_565 180.00(5) no
O4'' C5' C6' C5' 4_565 4_565 -17E1(2) no
O4' C5' C6' C5' 4_565 4_565 14E1(2) no
O4'' C5' C6' C6' 4_565 4_565 1E1(2) no
O4' C5' C6' C6' 4_565 4_565 -4E1(2) no
C5' C5' C6' C6' 4_565 4_565 180.00(5) no
C6' C5' C6' O4' 4_565 . 5E1(2) no
O4'' C5' C6' O4' 4_565 . 60(3) no
O4' C5' C6' O4' 4_565 . 6(3) no
C5' C5' C6' O4' 4_565 . -13E1(2) no
C6' C5' C6' O4'' 4_565 . -1E1(2) no
O4'' C5' C6' O4'' 4_565 . -2(4) no
O4' C5' C6' O4'' 4_565 . -56(3) no
C5' C5' C6' O4'' 4_565 . 17E1(2) no
O4'' C7' C8' O5' . . 80.0(13) no
O4' C7' C8' O5' . . 37(2) no
O5' C9' C10' O1' . . -74(2) no
C9' C10' O1' C10' . 4_565 165.2(7) no
C5' C6' O4' O4'' 4_565 . 82(7) no
C6' C6' O4' O4'' 4_565 . -114.2(9) no
C5' C6' O4' O4'' . . -118(3) no
C6' C6' O4' C5' 4_565 4_565 164(8) no
O4'' C6' O4' C5' . 4_565 -82(7) no
C5' C6' O4' C5' . 4_565 160(9) no
C5' C6' O4' C7' 4_565 . 39(7) no
C6' C6' O4' C7' 4_565 . -157.4(7) no
O4'' C6' O4' C7' . . -43.2(11) no
C5' C6' O4' C7' . . -161(2) no
C8' C7' O4' O4'' . . 59.2(15) no
O4'' C7' O4' C5' . 4_565 52.0(16) no
C8' C7' O4' C5' . 4_565 111(2) no
O4'' C7' O4' C6' . . 43.4(11) no
C8' C7' O4' C6' . . 102.6(19) no
C6' O4' O4'' C5' . 4_565 -15(2) no
C7' O4' O4'' C5' . 4_565 119.6(14) no
C5' O4' O4'' C6' 4_565 . 15(2) no
C7' O4' O4'' C6' . . 134.9(14) no
C5' O4' O4'' C7' 4_565 . -119.6(14) no
C6' O4' O4'' C7' . . -134.9(14) no
C5' C6' O4'' O4' 4_565 . -88(8) no
C6' C6' O4'' O4' 4_565 . 96.7(10) no
C5' C6' O4'' O4' . . 98(3) no
C6' C6' O4'' C5' 4_565 4_565 -175(9) no
O4' C6' O4'' C5' . 4_565 88(8) no
C5' C6' O4'' C5' . 4_565 -174(11) no
C5' C6' O4'' C7' 4_565 . -45(9) no
C6' C6' O4'' C7' 4_565 . 140.3(10) no
O4' C6' O4'' C7' . . 43.6(12) no
C5' C6' O4'' C7' . . 142(3) no
C8' C7' O4'' O4' . . -136.0(13) no
O4' C7' O4'' C5' . 4_565 -53.1(18) no
C8' C7' O4'' C5' . 4_565 170.9(17) no
O4' C7' O4'' C6' . . -43.2(12) no
C8' C7' O4'' C6' . . -179.2(14) no
C7' C8' O5' C9' . . -165.6(16) no
C10' C9' O5' C8' . . 165.3(15) no
O8 Ni1 O6 Ni1 4_565 4_565 -177.2(8) no
O9' Ni1 O6 Ni1 4_565 4_565 136.5(9) no
O9' Ni1 O6 Ni1 . 4_565 35.0(8) no
O7 Ni1 O6 Ni1 . 4_565 54(3) no
O8 Ni1 O6 Ni1 . 4_565 -2.2(6) no
N3 Ni1 O6 Ni1 . 4_565 -84.46(9) no
O11 Ni1 O6 Ni1 . 4_565 -177.9(2) no
O7 Ni1 O6 Ni1 4_565 4_565 10.2(4) no
O12 Ni1 O6 Ni1 . 4_565 122.0(2) no
O12 Ni1 O6 Ni1 4_565 4_565 50.50(18) no
Ni1 Ni1 O7 O7 4_565 4_565 0.0 no
O8 Ni1 O7 O7 4_565 4_565 177.1(8) no
O9' Ni1 O7 O7 4_565 4_565 -137.0(9) no
O9' Ni1 O7 O7 . 4_565 -34.7(8) no
O8 Ni1 O7 O7 . 4_565 2.3(6) no
O6 Ni1 O7 O7 . 4_565 -53(3) no
N3 Ni1 O7 O7 . 4_565 84.60(10) no
O11 Ni1 O7 O7 . 4_565 178.1(2) no
O12 Ni1 O7 O7 . 4_565 -121.7(2) no
O12 Ni1 O7 O7 4_565 4_565 -50.24(18) no
O8 Ni1 O7 Ni1 4_565 4_565 177.1(8) no
O9' Ni1 O7 Ni1 4_565 4_565 -137.0(9) no
O9' Ni1 O7 Ni1 . 4_565 -34.7(8) no
O8 Ni1 O7 Ni1 . 4_565 2.3(6) no
O6 Ni1 O7 Ni1 . 4_565 -53(3) no
N3 Ni1 O7 Ni1 . 4_565 84.60(10) no
O11 Ni1 O7 Ni1 . 4_565 178.1(2) no
O7 Ni1 O7 Ni1 4_565 4_565 -0.004(3) no
O12 Ni1 O7 Ni1 . 4_565 -121.7(2) no
O12 Ni1 O7 Ni1 4_565 4_565 -50.25(18) no
N2 N1' O8' O11 4_565 4_565 -119(6) no
O10' N1' O8' O11 . 4_565 159(4) no
O9' N1' O8' O11 . 4_565 -34(2) no
O13 N1' O8' O11 4_565 4_565 174(4) no
O12 N1' O8' O11 4_565 4_565 -63(3) no
O11 N1' O8' N2 4_565 4_565 119(6) no
O10' N1' O8' N2 . 4_565 -82(5) no
O9' N1' O8' N2 . 4_565 85(6) no
O13 N1' O8' N2 4_565 4_565 -68(5) no
O12 N1' O8' N2 4_565 4_565 56(5) no
N2 N1' O9' O12 4_565 4_565 8(5) no
O11 N1' O9' O12 4_565 4_565 -150(3) no
O8' N1' O9' O12 . 4_565 -130(3) no
O10' N1' O9' O12 . 4_565 33(5) no
O13 N1' O9' O12 4_565 4_565 26(3) no
O11 N1' O9' N2 4_565 4_565 -159(7) no
O8' N1' O9' N2 . 4_565 -138(7) no
O10' N1' O9' N2 . 4_565 24(2) no
O13 N1' O9' N2 4_565 4_565 18(3) no
O12 N1' O9' N2 4_565 4_565 -8(5) no
N2 N1' O9' O11 4_565 4_565 159(7) no
O8' N1' O9' O11 . 4_565 20.7(14) no
O10' N1' O9' O11 . 4_565 -177(6) no
O13 N1' O9' O11 4_565 4_565 177(4) no
O12 N1' O9' O11 4_565 4_565 150(3) no
N2 N1' O9' Ni1 4_565 4_565 145(4) no
O11 N1' O9' Ni1 4_565 4_565 -13(3) no
O8' N1' O9' Ni1 . 4_565 7(4) no
O10' N1' O9' Ni1 . 4_565 170(4) no
O13 N1' O9' Ni1 4_565 4_565 163.2(16) no
O12 N1' O9' Ni1 4_565 4_565 137(3) no
N2 N1' O9' Ni1 4_565 . 143(4) no
O11 N1' O9' Ni1 4_565 . -15(3) no
O8' N1' O9' Ni1 . . 6(4) no
O10' N1' O9' Ni1 . . 168(4) no
O13 N1' O9' Ni1 4_565 . 161.4(15) no
O12 N1' O9' Ni1 4_565 . 135(3) no
Ni1 Ni1 O9' O12 4_565 4_565 145.3(17) no
O8 Ni1 O9' O12 4_565 4_565 -39(2) no
O9' Ni1 O9' O12 4_565 4_565 -34.7(17) no
O7 Ni1 O9' O12 . 4_565 -113.5(13) no
O8 Ni1 O9' O12 . 4_565 149(2) no
O6 Ni1 O9' O12 . 4_565 65.1(13) no
N3 Ni1 O9' O12 . 4_565 154.3(12) no
O11 Ni1 O9' O12 . 4_565 -29.3(18) no
O7 Ni1 O9' O12 4_565 4_565 -123.5(14) no
O12 Ni1 O9' O12 . 4_565 -24.0(12) no
Ni1 Ni1 O9' N2 4_565 4_565 34(3) no
O8 Ni1 O9' N2 4_565 4_565 -150(3) no
O9' Ni1 O9' N2 4_565 4_565 -146(3) no
O7 Ni1 O9' N2 . 4_565 136(4) no
O8 Ni1 O9' N2 . 4_565 38(3) no
O6 Ni1 O9' N2 . 4_565 -46(3) no
N3 Ni1 O9' N2 . 4_565 43(4) no
O11 Ni1 O9' N2 . 4_565 -140(3) no
O7 Ni1 O9' N2 4_565 4_565 125(4) no
O12 Ni1 O9' N2 . 4_565 -135(3) no
O12 Ni1 O9' N2 4_565 4_565 -111(4) no
Ni1 Ni1 O9' N1' 4_565 . 12.2(19) no
O8 Ni1 O9' N1' 4_565 . -172(2) no
O9' Ni1 O9' N1' 4_565 . -167.8(19) no
O7 Ni1 O9' N1' . . 113(2) no
O8 Ni1 O9' N1' . . 15(2) no
O6 Ni1 O9' N1' . . -68(2) no
N3 Ni1 O9' N1' . . 21(2) no
O11 Ni1 O9' N1' . . -162(2) no
O7 Ni1 O9' N1' 4_565 . 103(2) no
O12 Ni1 O9' N1' . . -157(2) no
O12 Ni1 O9' N1' 4_565 . -133(3) no
Ni1 Ni1 O9' O11 4_565 4_565 4.0(4) no
O8 Ni1 O9' O11 4_565 4_565 179.5(13) no
O9' Ni1 O9' O11 4_565 4_565 -176.0(4) no
O7 Ni1 O9' O11 . 4_565 105.2(10) no
O8 Ni1 O9' O11 . 4_565 7.2(14) no
O6 Ni1 O9' O11 . 4_565 -76.2(10) no
N3 Ni1 O9' O11 . 4_565 13.0(12) no
O11 Ni1 O9' O11 . 4_565 -170.6(9) no
O7 Ni1 O9' O11 4_565 4_565 95.2(12) no
O12 Ni1 O9' O11 . 4_565 -165.3(10) no
O12 Ni1 O9' O11 4_565 4_565 -141.3(18) no
O8 Ni1 O9' Ni1 4_565 4_565 175.5(15) no
O9' Ni1 O9' Ni1 4_565 4_565 180.003(4) no
O7 Ni1 O9' Ni1 . 4_565 101.2(8) no
O8 Ni1 O9' Ni1 . 4_565 3.2(11) no
O6 Ni1 O9' Ni1 . 4_565 -80.2(8) no
N3 Ni1 O9' Ni1 . 4_565 9.0(10) no
O11 Ni1 O9' Ni1 . 4_565 -174.6(5) no
O7 Ni1 O9' Ni1 4_565 4_565 91.2(10) no
O12 Ni1 O9' Ni1 . 4_565 -169.4(8) no
O12 Ni1 O9' Ni1 4_565 4_565 -145.3(17) no
N2 N1' O10' O13 4_565 4_565 8(6) no
O11 N1' O10' O13 4_565 4_565 170(6) no
O8' N1' O10' O13 . 4_565 151(5) no
O9' N1' O10' O13 . 4_565 -14(6) no
O12 N1' O10' O13 4_565 4_565 1(5) no
O11 N1' O10' N2 4_565 4_565 163(9) no
O8' N1' O10' N2 . 4_565 143(6) no
O9' N1' O10' N2 . 4_565 -22(2) no
O13 N1' O10' N2 4_565 4_565 -8(6) no
O12 N1' O10' N2 4_565 4_565 -7(3) no
N2 N1 O8 O11 4_565 4_565 104(17) no
O10 N1 O8 O11 . 4_565 -31(4) no
O9 N1 O8 O11 . 4_565 149(4) no
O13 N1 O8 O11 4_565 4_565 -10(7) no
O12 N1 O8 O11 4_565 4_565 157(4) no
O11 N1 O8 N2 4_565 4_565 -104(17) no
O10 N1 O8 N2 . 4_565 -134(15) no
O9 N1 O8 N2 . 4_565 46(15) no
O13 N1 O8 N2 4_565 4_565 -114(17) no
O12 N1 O8 N2 4_565 4_565 54(15) no
N2 N1 O8 Ni1 4_565 4_565 -49(16) no
O11 N1 O8 Ni1 4_565 4_565 -152(5) no
O10 N1 O8 Ni1 . 4_565 177(3) no
O9 N1 O8 Ni1 . 4_565 -3(3) no
O13 N1 O8 Ni1 4_565 4_565 -162(4) no
O12 N1 O8 Ni1 4_565 4_565 5.1(18) no
N2 N1 O8 Ni1 4_565 . -49(16) no
O11 N1 O8 Ni1 4_565 . -153(5) no
O10 N1 O8 Ni1 . . 177(2) no
O9 N1 O8 Ni1 . . -3(2) no
O13 N1 O8 Ni1 4_565 . -163(4) no
O12 N1 O8 Ni1 4_565 . 4.7(17) no
Ni1 Ni1 O8 O11 4_565 4_565 -47(11) no
O8 Ni1 O8 O11 4_565 4_565 133(11) no
O9' Ni1 O8 O11 4_565 4_565 -94(10) no
O9' Ni1 O8 O11 . 4_565 -89(10) no
O7 Ni1 O8 O11 . 4_565 -170(10) no
O6 Ni1 O8 O11 . 4_565 6(10) no
N3 Ni1 O8 O11 . 4_565 96(10) no
O11 Ni1 O8 O11 . 4_565 76(13) no
O7 Ni1 O8 O11 4_565 4_565 -170(10) no
O12 Ni1 O8 O11 . 4_565 -80(10) no
O12 Ni1 O8 O11 4_565 4_565 -78(10) no
Ni1 Ni1 O8 N1 4_565 . 28(13) no
O8 Ni1 O8 N1 4_565 . -152(12) no
O9' Ni1 O8 N1 4_565 . -19(2) no
O9' Ni1 O8 N1 . . -14.5(11) no
O7 Ni1 O8 N1 . . -95.5(17) no
O6 Ni1 O8 N1 . . 80.8(16) no
N3 Ni1 O8 N1 . . 170.6(17) no
O11 Ni1 O8 N1 . . 151(6) no
O7 Ni1 O8 N1 4_565 . -94.8(17) no
O12 Ni1 O8 N1 . . -6(2) no
O12 Ni1 O8 N1 4_565 . -3.4(12) no
Ni1 Ni1 O8 N2 4_565 4_565 23(13) no
O8 Ni1 O8 N2 4_565 4_565 -157(12) no
O9' Ni1 O8 N2 4_565 4_565 -24(2) no
O9' Ni1 O8 N2 . 4_565 -19.6(11) no
O7 Ni1 O8 N2 . 4_565 -100.7(16) no
O6 Ni1 O8 N2 . 4_565 75.7(15) no
N3 Ni1 O8 N2 . 4_565 165.4(16) no
O11 Ni1 O8 N2 . 4_565 146(6) no
O7 Ni1 O8 N2 4_565 4_565 -100.0(16) no
O12 Ni1 O8 N2 . 4_565 -11(2) no
O12 Ni1 O8 N2 4_565 4_565 -8.5(11) no
O8 Ni1 O8 Ni1 4_565 4_565 179.92(13) no
O9' Ni1 O8 Ni1 4_565 4_565 -47(14) no
O9' Ni1 O8 Ni1 . 4_565 -42(13) no
O7 Ni1 O8 Ni1 . 4_565 -123(14) no
O6 Ni1 O8 Ni1 . 4_565 53(14) no
N3 Ni1 O8 Ni1 . 4_565 143(14) no
O11 Ni1 O8 Ni1 . 4_565 123(11) no
O7 Ni1 O8 Ni1 4_565 4_565 -123(14) no
O12 Ni1 O8 Ni1 . 4_565 -33(14) no
O12 Ni1 O8 Ni1 4_565 4_565 -31(13) no
N2 N1 O9 O12 4_565 4_565 142(12) no
O11 N1 O9 O12 4_565 4_565 35(4) no
O10 N1 O9 O12 . 4_565 -162(3) no
O13 N1 O9 O12 4_565 4_565 -170(3) no
O8 N1 O9 O12 . 4_565 18(3) no
O11 N1 O9 N2 4_565 4_565 -107(11) no
O10 N1 O9 N2 . 4_565 56(11) no
O13 N1 O9 N2 4_565 4_565 48(11) no
O8 N1 O9 N2 . 4_565 -124(11) no
O12 N1 O9 N2 4_565 4_565 -142(12) no
N2 N1 O9 O13 4_565 4_565 -48(11) no
O11 N1 O9 O13 4_565 4_565 -155(4) no
O10 N1 O9 O13 . 4_565 8(3) no
O8 N1 O9 O13 . 4_565 -172(3) no
O12 N1 O9 O13 4_565 4_565 170(3) no
N2 N1 O10 O13 4_565 4_565 14(5) no
O11 N1 O10 O13 4_565 4_565 152(7) no
O9 N1 O10 O13 . 4_565 -16(7) no
O8 N1 O10 O13 . 4_565 164(7) no
O12 N1 O10 O13 4_565 4_565 -27(7) no
O11 N1 O10 N2 4_565 4_565 138(8) no
O9 N1 O10 N2 . 4_565 -30(8) no
O13 N1 O10 N2 4_565 4_565 -14(5) no
O8 N1 O10 N2 . 4_565 150(8) no
O12 N1 O10 N2 4_565 4_565 -41(8) no
N1 N2 O11 O8 4_565 4_565 -83(18) no
N1' N2 O11 O8 4_565 4_565 -140(11) no
O9 N2 O11 O8 4_565 4_565 23(5) no
O9' N2 O11 O8 4_565 4_565 1(4) no
O13 N2 O11 O8 . 4_565 -160(4) no
O10' N2 O11 O8 4_565 4_565 -160(5) no
O10 N2 O11 O8 4_565 4_565 -148(5) no
O12 N2 O11 O8 . 4_565 14(4) no
O8' N2 O11 O8 4_565 4_565 157(5) no
N1 N2 O11 O8' 4_565 4_565 120(17) no
N1' N2 O11 O8' 4_565 4_565 63(10) no
O9 N2 O11 O8' 4_565 4_565 -134(3) no
O9' N2 O11 O8' 4_565 4_565 -156.1(16) no
O13 N2 O11 O8' . 4_565 43(2) no
O10' N2 O11 O8' 4_565 4_565 43(2) no
O10 N2 O11 O8' 4_565 4_565 55(3) no
O12 N2 O11 O8' . 4_565 -142.5(18) no
O8 N2 O11 O8' 4_565 4_565 -157(5) no
N1 N2 O11 N1' 4_565 4_565 57(18) no
O9 N2 O11 N1' 4_565 4_565 163(12) no
O9' N2 O11 N1' 4_565 4_565 141(10) no
O13 N2 O11 N1' . 4_565 -20(9) no
O10' N2 O11 N1' 4_565 4_565 -20(9) no
O10 N2 O11 N1' 4_565 4_565 -8(9) no
O12 N2 O11 N1' . 4_565 155(11) no
O8 N2 O11 N1' 4_565 4_565 140(11) no
O8' N2 O11 N1' 4_565 4_565 -63(10) no
N1' N2 O11 N1 4_565 4_565 -57(18) no
O9 N2 O11 N1 4_565 4_565 106(18) no
O9' N2 O11 N1 4_565 4_565 84(17) no
O13 N2 O11 N1 . 4_565 -77(17) no
O10' N2 O11 N1 4_565 4_565 -77(18) no
O10 N2 O11 N1 4_565 4_565 -65(15) no
O12 N2 O11 N1 . 4_565 97(18) no
O8 N2 O11 N1 4_565 4_565 83(18) no
O8' N2 O11 N1 4_565 4_565 -120(17) no
N1 N2 O11 O9' 4_565 4_565 -84(17) no
N1' N2 O11 O9' 4_565 4_565 -141(10) no
O9 N2 O11 O9' 4_565 4_565 22(2) no
O13 N2 O11 O9' . 4_565 -161(2) no
O10' N2 O11 O9' 4_565 4_565 -161(2) no
O10 N2 O11 O9' 4_565 4_565 -149(4) no
O12 N2 O11 O9' . 4_565 13.6(11) no
O8 N2 O11 O9' 4_565 4_565 -1(4) no
O8' N2 O11 O9' 4_565 4_565 156.1(16) no
N1 N2 O11 Ni1 4_565 . -102(17) no
N1' N2 O11 Ni1 4_565 . -159(10) no
O9 N2 O11 Ni1 4_565 . 4(3) no
O9' N2 O11 Ni1 4_565 . -18.4(12) no
O13 N2 O11 Ni1 . . -179.1(16) no
O10' N2 O11 Ni1 4_565 . -180(2) no
O10 N2 O11 Ni1 4_565 . -167(3) no
O12 N2 O11 Ni1 . . -4.8(13) no
O8 N2 O11 Ni1 4_565 . -19(4) no
O8' N2 O11 Ni1 4_565 . 137.7(16) no
Ni1 Ni1 O11 O8 4_565 4_565 140(8) no
O9' Ni1 O11 O8 4_565 4_565 -86(10) no
O9' Ni1 O11 O8 . 4_565 -94(10) no
O7 Ni1 O11 O8 . 4_565 -11(10) no
O8 Ni1 O11 O8 . 4_565 103(13) no
O6 Ni1 O11 O8 . 4_565 173(10) no
N3 Ni1 O11 O8 . 4_565 83(10) no
O7 Ni1 O11 O8 4_565 4_565 -10(10) no
O12 Ni1 O11 O8 . 4_565 -100(10) no
O12 Ni1 O11 O8 4_565 4_565 -105(10) no
Ni1 Ni1 O11 O8' 4_565 4_565 1(5) no
O8 Ni1 O11 O8' 4_565 4_565 -139(11) no
O9' Ni1 O11 O8' 4_565 4_565 135(2) no
O9' Ni1 O11 O8' . 4_565 127.8(18) no
O7 Ni1 O11 O8' . 4_565 -149.5(18) no
O8 Ni1 O11 O8' . 4_565 -36(7) no
O6 Ni1 O11 O8' . 4_565 34.0(18) no
N3 Ni1 O11 O8' . 4_565 -55.4(18) no
O7 Ni1 O11 O8' 4_565 4_565 -148.9(17) no
O12 Ni1 O11 O8' . 4_565 121.7(19) no
O12 Ni1 O11 O8' 4_565 4_565 116.7(17) no
Ni1 Ni1 O11 N1' 4_565 4_565 -123(4) no
O8 Ni1 O11 N1' 4_565 4_565 97(11) no
O9' Ni1 O11 N1' 4_565 4_565 11(3) no
O9' Ni1 O11 N1' . 4_565 4(3) no
O7 Ni1 O11 N1' . 4_565 87(2) no
O8 Ni1 O11 N1' . 4_565 -160(8) no
O6 Ni1 O11 N1' . 4_565 -90(2) no
N3 Ni1 O11 N1' . 4_565 -179(2) no
O7 Ni1 O11 N1' 4_565 4_565 87(2) no
O12 Ni1 O11 N1' . 4_565 -2(2) no
O12 Ni1 O11 N1' 4_565 4_565 -7(2) no
Ni1 Ni1 O11 N1 4_565 4_565 -124(3) no
O8 Ni1 O11 N1 4_565 4_565 96(10) no
O9' Ni1 O11 N1 4_565 4_565 9.7(11) no
O9' Ni1 O11 N1 . 4_565 2.3(14) no
O7 Ni1 O11 N1 . 4_565 85.1(10) no
O8 Ni1 O11 N1 . 4_565 -161(7) no
O6 Ni1 O11 N1 . 4_565 -91.4(10) no
N3 Ni1 O11 N1 . 4_565 179.2(10) no
O7 Ni1 O11 N1 4_565 4_565 85.7(11) no
O12 Ni1 O11 N1 . 4_565 -3.8(10) no
O12 Ni1 O11 N1 4_565 4_565 -8.7(12) no
Ni1 Ni1 O11 N2 4_565 . -117(4) no
O8 Ni1 O11 N2 4_565 . 103(10) no
O9' Ni1 O11 N2 4_565 . 16.5(12) no
O9' Ni1 O11 N2 . . 9.2(14) no
O7 Ni1 O11 N2 . . 91.9(9) no
O8 Ni1 O11 N2 . . -154(7) no
O6 Ni1 O11 N2 . . -84.6(9) no
N3 Ni1 O11 N2 . . -174.0(9) no
O7 Ni1 O11 N2 4_565 . 92.5(9) no
O12 Ni1 O11 N2 . . 3.1(8) no
O12 Ni1 O11 N2 4_565 . -1.9(11) no
Ni1 Ni1 O11 O9' 4_565 4_565 -134(4) no
O8 Ni1 O11 O9' 4_565 4_565 86(10) no
O9' Ni1 O11 O9' . 4_565 -7.3(8) no
O7 Ni1 O11 O9' . 4_565 75.4(11) no
O8 Ni1 O11 O9' . 4_565 -171(7) no
O6 Ni1 O11 O9' . 4_565 -101.1(11) no
N3 Ni1 O11 O9' . 4_565 169.5(11) no
O7 Ni1 O11 O9' 4_565 4_565 76.0(11) no
O12 Ni1 O11 O9' . 4_565 -13.4(10) no
O12 Ni1 O11 O9' 4_565 4_565 -18.4(12) no
N1 N2 O12 O9 4_565 4_565 -152(8) no
N1' N2 O12 O9 4_565 4_565 -179(7) no
O9' N2 O12 O9 4_565 4_565 -169(3) no
O13 N2 O12 O9 . 4_565 -17(3) no
O10' N2 O12 O9 4_565 4_565 -22(4) no
O10 N2 O12 O9 4_565 4_565 -43(5) no
O11 N2 O12 O9 . 4_565 168(3) no
O8 N2 O12 O9 4_565 4_565 173(3) no
O8' N2 O12 O9 4_565 4_565 147(3) no
N1 N2 O12 O9' 4_565 4_565 17(7) no
N1' N2 O12 O9' 4_565 4_565 -10(6) no
O9 N2 O12 O9' 4_565 4_565 169(3) no
O13 N2 O12 O9' . 4_565 152(2) no
O10' N2 O12 O9' 4_565 4_565 147(4) no
O10 N2 O12 O9' 4_565 4_565 126(4) no
O11 N2 O12 O9' . 4_565 -22.6(16) no
O8 N2 O12 O9' 4_565 4_565 -18.1(17) no
O8' N2 O12 O9' 4_565 4_565 -44(2) no
N1' N2 O12 N1 4_565 4_565 -27(8) no
O9 N2 O12 N1 4_565 4_565 152(8) no
O9' N2 O12 N1 4_565 4_565 -17(7) no
O13 N2 O12 N1 . 4_565 135(8) no
O10' N2 O12 N1 4_565 4_565 130(9) no
O10 N2 O12 N1 4_565 4_565 109(8) no
O11 N2 O12 N1 . 4_565 -40(7) no
O8 N2 O12 N1 4_565 4_565 -35(7) no
O8' N2 O12 N1 4_565 4_565 -61(7) no
N1 N2 O12 N1' 4_565 4_565 27(8) no
O9 N2 O12 N1' 4_565 4_565 179(7) no
O9' N2 O12 N1' 4_565 4_565 10(6) no
O13 N2 O12 N1' . 4_565 163(8) no
O10' N2 O12 N1' 4_565 4_565 157(9) no
O10 N2 O12 N1' 4_565 4_565 136(9) no
O11 N2 O12 N1' . 4_565 -12(6) no
O8 N2 O12 N1' 4_565 4_565 -8(6) no
O8' N2 O12 N1' 4_565 4_565 -34(5) no
N1 N2 O12 Ni1 4_565 . 44(7) no
N1' N2 O12 Ni1 4_565 . 17(7) no
O9 N2 O12 Ni1 4_565 . -164(3) no
O9' N2 O12 Ni1 4_565 . 27.1(13) no
O13 N2 O12 Ni1 . . 179.4(14) no
O10' N2 O12 Ni1 4_565 . 174(4) no
O10 N2 O12 Ni1 4_565 . 153(4) no
O11 N2 O12 Ni1 . . 4.5(12) no
O8 N2 O12 Ni1 4_565 . 9.0(12) no
O8' N2 O12 Ni1 4_565 . -16.7(17) no
N1 N2 O12 Ni1 4_565 4_565 45(7) no
N1' N2 O12 Ni1 4_565 4_565 18(7) no
O9 N2 O12 Ni1 4_565 4_565 -163(3) no
O9' N2 O12 Ni1 4_565 4_565 28.1(14) no
O13 N2 O12 Ni1 . 4_565 -179.6(13) no
O10' N2 O12 Ni1 4_565 4_565 175(4) no
O10 N2 O12 Ni1 4_565 4_565 154(4) no
O11 N2 O12 Ni1 . 4_565 5.5(13) no
O8 N2 O12 Ni1 4_565 4_565 10.0(13) no
O8' N2 O12 Ni1 4_565 4_565 -15.7(18) no
Ni1 Ni1 O12 O9 4_565 4_565 151(4) no
O8 Ni1 O12 O9 4_565 4_565 -31(4) no
O9' Ni1 O12 O9 4_565 4_565 -58(4) no
O9' Ni1 O12 O9 . 4_565 158(4) no
O7 Ni1 O12 O9 . 4_565 -116(4) no
O8 Ni1 O12 O9 . 4_565 153(4) no
O6 Ni1 O12 O9 . 4_565 68(4) no
N3 Ni1 O12 O9 . 4_565 -18(4) no
O11 Ni1 O12 O9 . 4_565 -25(4) no
O7 Ni1 O12 O9 4_565 4_565 -130(4) no
O12 Ni1 O12 O9 4_565 4_565 151(4) no
Ni1 Ni1 O12 O9' 4_565 4_565 -150.9(14) no
O8 Ni1 O12 O9' 4_565 4_565 27.0(17) no
O9' Ni1 O12 O9' . 4_565 -143.7(17) no
O7 Ni1 O12 O9' . 4_565 -57.9(15) no
O8 Ni1 O12 O9' . 4_565 -149.1(17) no
O6 Ni1 O12 O9' . 4_565 126.2(15) no
N3 Ni1 O12 O9' . 4_565 39.6(18) no
O11 Ni1 O12 O9' . 4_565 33.0(14) no
O7 Ni1 O12 O9' 4_565 4_565 -72.4(15) no
O12 Ni1 O12 O9' 4_565 4_565 -150.9(14) no
Ni1 Ni1 O12 N2 4_565 . 173.1(7) no
O8 Ni1 O12 N2 4_565 . -9.0(13) no
O9' Ni1 O12 N2 4_565 . -36.0(15) no
O9' Ni1 O12 N2 . . -179.7(9) no
O7 Ni1 O12 N2 . . -93.9(8) no
O8 Ni1 O12 N2 . . 174.9(11) no
O6 Ni1 O12 N2 . . 90.2(8) no
N3 Ni1 O12 N2 . . 3.6(10) no
O11 Ni1 O12 N2 . . -3.0(8) no
O7 Ni1 O12 N2 4_565 . -108.5(8) no
O12 Ni1 O12 N2 4_565 . 173.1(7) no
Ni1 Ni1 O12 N1 4_565 4_565 179.1(7) no
O8 Ni1 O12 N1 4_565 4_565 -3.0(11) no
O9' Ni1 O12 N1 4_565 4_565 -30.0(14) no
O9' Ni1 O12 N1 . 4_565 -173.7(9) no
O7 Ni1 O12 N1 . 4_565 -87.9(8) no
O8 Ni1 O12 N1 . 4_565 -179.1(12) no
O6 Ni1 O12 N1 . 4_565 96.2(8) no
N3 Ni1 O12 N1 . 4_565 9.6(10) no
O11 Ni1 O12 N1 . 4_565 3.0(8) no
O7 Ni1 O12 N1 4_565 4_565 -102.5(8) no
O12 Ni1 O12 N1 4_565 4_565 179.1(7) no
Ni1 Ni1 O12 N1' 4_565 4_565 177.1(11) no
O8 Ni1 O12 N1' 4_565 4_565 -5.0(14) no
O9' Ni1 O12 N1' 4_565 4_565 -32.0(18) no
O9' Ni1 O12 N1' . 4_565 -175.6(11) no
O7 Ni1 O12 N1' . 4_565 -89.9(11) no
O8 Ni1 O12 N1' . 4_565 178.9(14) no
O6 Ni1 O12 N1' . 4_565 94.3(11) no
N3 Ni1 O12 N1' . 4_565 7.6(13) no
O11 Ni1 O12 N1' . 4_565 1.0(11) no
O7 Ni1 O12 N1' 4_565 4_565 -104.4(11) no
O12 Ni1 O12 N1' 4_565 4_565 177.1(11) no
O8 Ni1 O12 Ni1 4_565 4_565 177.9(10) no
O9' Ni1 O12 Ni1 4_565 4_565 150.9(14) no
O9' Ni1 O12 Ni1 . 4_565 7.2(5) no
O7 Ni1 O12 Ni1 . 4_565 93.0(2) no
O8 Ni1 O12 Ni1 . 4_565 1.8(8) no
O6 Ni1 O12 Ni1 . 4_565 -82.87(16) no
N3 Ni1 O12 Ni1 . 4_565 -169.5(6) no
O11 Ni1 O12 Ni1 . 4_565 -176.1(3) no
O7 Ni1 O12 Ni1 4_565 4_565 78.5(2) no
O12 Ni1 O12 Ni1 4_565 4_565 0.0 no
N1 N2 O13 O10' 4_565 4_565 -40(12) no
N1' N2 O13 O10' 4_565 4_565 -9(7) no
O9 N2 O13 O10' 4_565 4_565 177(5) no
O9' N2 O13 O10' 4_565 4_565 -143(5) no
O10 N2 O13 O10' 4_565 4_565 -24(10) no
O11 N2 O13 O10' . 4_565 -1(5) no
O12 N2 O13 O10' . 4_565 -175(4) no
O8 N2 O13 O10' 4_565 4_565 -12(5) no
O8' N2 O13 O10' 4_565 4_565 18(5) no
N1 N2 O13 O10 4_565 4_565 -16(6) no
N1' N2 O13 O10 4_565 4_565 16(9) no
O9 N2 O13 O10 4_565 4_565 -158(8) no
O9' N2 O13 O10 4_565 4_565 -118(9) no
O10' N2 O13 O10 4_565 4_565 24(10) no
O11 N2 O13 O10 . 4_565 24(7) no
O12 N2 O13 O10 . 4_565 -150(8) no
O8 N2 O13 O10 4_565 4_565 12(8) no
O8' N2 O13 O10 4_565 4_565 42(7) no
N1' N2 O13 N1 4_565 4_565 32(8) no
O9 N2 O13 N1 4_565 4_565 -142(10) no
O9' N2 O13 N1 4_565 4_565 -102(11) no
O10' N2 O13 N1 4_565 4_565 40(12) no
O10 N2 O13 N1 4_565 4_565 16(6) no
O11 N2 O13 N1 . 4_565 40(8) no
O12 N2 O13 N1 . 4_565 -134(10) no
O8 N2 O13 N1 4_565 4_565 28(8) no
O8' N2 O13 N1 4_565 4_565 58(9) no
N1 N2 O13 N1' 4_565 4_565 -32(8) no
O9 N2 O13 N1' 4_565 4_565 -174(6) no
O9' N2 O13 N1' 4_565 4_565 -134(8) no
O10' N2 O13 N1' 4_565 4_565 9(7) no
O10 N2 O13 N1' 4_565 4_565 -16(9) no
O11 N2 O13 N1' . 4_565 8(4) no
O12 N2 O13 N1' . 4_565 -166(6) no
O8 N2 O13 N1' 4_565 4_565 -3(4) no
O8' N2 O13 N1' 4_565 4_565 26(4) no
N1 N2 O13 O9 4_565 4_565 142(10) no
N1' N2 O13 O9 4_565 4_565 174(6) no
O9' N2 O13 O9 4_565 4_565 40(3) no
O10' N2 O13 O9 4_565 4_565 -177(5) no
O10 N2 O13 O9 4_565 4_565 158(8) no
O11 N2 O13 O9 . 4_565 -178(3) no
O12 N2 O13 O9 . 4_565 8.0(14) no
O8 N2 O13 O9 4_565 4_565 171(4) no
O8' N2 O13 O9 4_565 4_565 -159(2) no
C11 C12 N3 Ni1 . 4_565 -20.8(5) no
C11 C12 N3 Ni1 . . 20.8(5) no
Ni1 Ni1 N3 C12 4_565 . -110.0(5) no
O8 Ni1 N3 C12 4_565 . 72.1(9) no
O9' Ni1 N3 C12 4_565 . 78.1(9) no
O9' Ni1 N3 C12 . . -115.2(7) no
O7 Ni1 N3 C12 . . 157.4(4) no
O8 Ni1 N3 C12 . . -111.7(8) no
O6 Ni1 N3 C12 . . -25.6(5) no
O11 Ni1 N3 C12 . . 66.7(5) no
O7 Ni1 N3 C12 4_565 . 174.3(4) no
O12 Ni1 N3 C12 . . 61.0(7) no
O12 Ni1 N3 C12 4_565 . -105.0(5) no
O8 Ni1 N3 Ni1 4_565 4_565 -177.9(8) no
O9' Ni1 N3 Ni1 4_565 4_565 -171.9(8) no
O9' Ni1 N3 Ni1 . 4_565 -5.2(5) no
O7 Ni1 N3 Ni1 . 4_565 -92.6(2) no
O8 Ni1 N3 Ni1 . 4_565 -1.7(7) no
O6 Ni1 N3 Ni1 . 4_565 84.42(9) no
O11 Ni1 N3 Ni1 . 4_565 176.8(3) no
O7 Ni1 N3 Ni1 4_565 4_565 -75.66(19) no
O12 Ni1 N3 Ni1 . 4_565 171.0(5) no
O12 Ni1 N3 Ni1 4_565 4_565 5.0(3) no
