#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/51/2105190.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_2105190
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                 105.405(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1431(2)
_cell_length_b                   12.3715(2)
_cell_length_c                   8.16770(10)
_cell_measurement_reflns_used    2851
_cell_measurement_temperature    263(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1182.94(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      263(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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5434
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_correction_T_min  0.8086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 2006)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.463
_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         0.322
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0430
_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)+(0.0703P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                1699
_reflns_number_total             2850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hw5021.cif
_cod_data_source_block           263K_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               2105190
_cod_database_fobs_code          2105190
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 0.0583(6) 0.1547(5) 0.6316(12) 0.0743(17) Uani d PDU 0.626(4) 1 . 1
H H1A 0.0591 0.1609 0.5135 0.089 Uiso calc PR 0.626(4) 1 . 1
H H1B -0.0198 0.1429 0.6357 0.089 Uiso calc PR 0.626(4) 1 . 1
C C2 0.1315(6) 0.0622(7) 0.7128(15) 0.0878(17) Uani d PDU 0.626(4) 1 . 1
H H2A 0.1343 0.0585 0.8325 0.105 Uiso calc PR 0.626(4) 1 . 1
H H2B 0.1001 -0.0051 0.6595 0.105 Uiso calc PR 0.626(4) 1 . 1
C C3 0.3268(5) 0.0070(5) 0.7854(8) 0.0880(17) Uani d PDU 0.626(4) 1 . 1
H H3A 0.3140 -0.0646 0.7354 0.106 Uiso calc PR 0.626(4) 1 . 1
H H3B 0.3210 0.0022 0.9014 0.106 Uiso calc PR 0.626(4) 1 . 1
C C4 0.4418(9) 0.0446(9) 0.785(2) 0.080(2) Uani d PDU 0.626(4) 1 . 1
H H4A 0.4976 -0.0117 0.8283 0.096 Uiso calc PR 0.626(4) 1 . 1
H H4B 0.4442 0.0624 0.6706 0.096 Uiso calc PR 0.626(4) 1 . 1
C C5 0.5667(8) 0.2054(8) 0.9198(16) 0.071(2) Uani d PDU 0.3128(18) 1 . 1
H H5A 0.591(4) 0.212(4) 1.045(3) 0.085 Uiso d PD 0.50 1 A 1
H H5B 0.594(5) 0.138(3) 0.882(6) 0.085 Uiso d PD 0.50 1 B 1
C C6 0.5420(17) 0.3055(11) 0.8149(19) 0.083(4) Uani d PDU 0.3128(18) 1 . 1
H H6A 0.612(3) 0.341(4) 0.797(7) 0.099 Uiso d PD 0.50 1 C 1
H H6B 0.477(3) 0.337(5) 0.716(6) 0.099 Uiso d PD 0.50 1 D 1
O O1 0.1013(3) 0.2500 0.7196(5) 0.0600(11) Uani d SPDU 0.626(4) 2 . 1
O O2 0.2430(3) 0.0784(3) 0.6928(4) 0.0758(11) Uani d PDU 0.626(4) 1 . 1
O O3 0.4673(3) 0.1375(3) 0.8906(5) 0.0908(12) Uani d PDU 0.626(4) 1 . 1
C C5' 0.040(3) 0.3248(15) 0.622(4) 0.083(4) Uani d PDU 0.1872(18) 1 . 2
C C6' 0.0497(14) 0.2038(15) 0.636(2) 0.0743(17) Uani d PDU 0.1872(18) 1 . 2
C C7' 0.1592(13) 0.0458(10) 0.745(3) 0.0878(17) Uani d PDU 0.374(4) 1 . 2
H H7'1 0.108(6) -0.005(6) 0.670(7) 0.105 Uiso d PD 0.374(4) 1 . 2
H H7'2 0.162(6) 0.034(7) 0.864(4) 0.105 Uiso d PD 0.374(4) 1 . 2
C C8' 0.2714(8) 0.0087(10) 0.7218(15) 0.0880(17) Uani d PDU 0.374(4) 1 . 2
H H8'1 0.2844 -0.0662 0.7566 0.106 Uiso calc PR 0.374(4) 1 . 2
H H8'2 0.2707 0.0139 0.6030 0.106 Uiso calc PR 0.374(4) 1 . 2
C C9' 0.4631(14) 0.0667(18) 0.772(4) 0.080(2) Uani d PDU 0.374(4) 1 . 2
H H9'1 0.4481 0.0739 0.6498 0.096 Uiso calc PR 0.374(4) 1 . 2
H H9'2 0.4990 -0.0028 0.8053 0.096 Uiso calc PR 0.374(4) 1 . 2
C C10' 0.5397(9) 0.1558(7) 0.8588(15) 0.071(2) Uani d PDU 0.374(4) 1 . 2
H H10A 0.5379 0.1620 0.9764 0.085 Uiso calc PR 0.374(4) 1 . 2
H H10B 0.6178 0.1427 0.8552 0.085 Uiso calc PR 0.374(4) 1 . 2
O O1' 0.4965(8) 0.2500 0.7681(11) 0.066(2) Uani d SPDU 0.374(4) 2 . 2
O O4' 0.1263(9) 0.1541(8) 0.7777(13) 0.0713(19) Uani d PDU 0.1872(18) 1 . 2
O O4'' 0.1480(9) 0.1391(8) 0.6386(13) 0.0713(19) Uani d PDU 0.1872(18) 1 . 2
O O5' 0.3594(5) 0.0738(6) 0.8206(6) 0.0687(16) Uani d PDU 0.374(4) 1 . 2
Ni Ni1 0.30498(4) 0.2652(3) 0.26743(6) 0.0438(7) Uani d PU 0.50 1 . .
O O6 0.3013(2) 0.2500 0.5135(3) 0.0603(6) Uani d SDU 1 2 . .
H H6C 0.307(4) 0.195(3) 0.567(7) 0.091 Uiso d PD 0.50 1 . .
H H6D 0.255(4) 0.290(3) 0.540(8) 0.091 Uiso d PD 0.50 1 . .
O O7 0.2981(3) 0.2731(6) 0.0182(3) 0.067(3) Uani d PDU 0.50 1 . .
H H7C 0.249(3) 0.2500 -0.063(4) 0.101 Uiso d SD 1 2 . .
H H7D 0.344(4) 0.306(4) -0.026(6) 0.101 Uiso d PD 0.50 1 . .
N N1' 0.242(2) 0.0435(18) 0.263(5) 0.063(3) Uani d PDU 0.212(14) 1 . 1
O O8' 0.3364(14) 0.0264(17) 0.358(4) 0.093(5) Uani d PDU 0.212(14) 1 . 1
O O9' 0.209(3) 0.1363(13) 0.2040(18) 0.079(5) Uani d PDU 0.212(14) 1 . 1
O O10' 0.211(6) -0.049(2) 0.276(6) 0.114(8) Uani d PDU 0.212(14) 1 . 1
N N1 0.2137(16) 0.054(2) 0.2395(18) 0.063(3) Uani d PDU 0.288(14) 1 . 2
O O8 0.3105(19) 0.0984(14) 0.262(3) 0.073(4) Uani d PDU 0.288(14) 1 . 2
O O9 0.1243(15) 0.1012(18) 0.230(3) 0.122(7) Uani d PDU 0.288(14) 1 . 2
O O10 0.194(5) -0.043(2) 0.223(6) 0.114(8) Uani d PDU 0.288(14) 1 . 2
N N2 0.2024(11) 0.4478(13) 0.256(2) 0.066(3) Uani d PU 0.50 1 . .
O O11 0.3106(10) 0.4333(12) 0.2855(17) 0.059(2) Uani d PU 0.50 1 . .
O O12 0.1494(12) 0.3588(10) 0.2202(10) 0.0707(17) Uani d PU 0.50 1 . .
O O13 0.1559(10) 0.5296(12) 0.246(3) 0.110(4) Uani d PU 0.50 1 . .
C C11 0.6906(4) 0.2500 0.5156(6) 0.0909(15) Uani d SDU 1 2 . .
H H11A 0.743(4) 0.2500 0.443(5) 0.136 Uiso d SD 1 2 . .
H H11B 0.699(3) 0.3169(19) 0.579(4) 0.136 Uiso d D 1 1 . .
C C12 0.5728(3) 0.2500 0.4184(4) 0.0626(9) Uani d SU 1 2 . .
N N3 0.4794(3) 0.2500 0.3429(4) 0.0628(8) Uani d SU 1 2 . .
C C13 -0.0692(5) 0.2500 -0.0144(6) 0.1008(16) Uani d SDU 1 2 . .
H H13A -0.099(4) 0.2500 -0.140(2) 0.151 Uiso d SD 1 2 . .
H H13B -0.018(3) 0.186(2) 0.013(4) 0.151 Uiso d D 1 1 . .
C C14 -0.1208(4) 0.2500 0.1220(6) 0.0788(12) Uani d SU 1 2 . .
N N4 -0.1642(5) 0.2500 0.2283(7) 0.1267(17) 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 . . 108.6(7) no
O1 C1 H1A . . 110.0 no
C2 C1 H1A . . 110.0 no
O1 C1 H1B . . 110.0 no
C2 C1 H1B . . 110.0 no
H1A C1 H1B . . 108.3 no
O2 C2 C1 . . 108.3(6) no
O2 C2 H2A . . 110.0 no
C1 C2 H2A . . 110.0 no
O2 C2 H2B . . 110.0 no
C1 C2 H2B . . 110.0 no
H2A C2 H2B . . 108.4 no
O2 C2 H7'1 . . 107(5) no
C1 C2 H7'1 . . 116(5) no
H2A C2 H7'1 . . 105.0 no
H2B C2 H7'1 . . 6.1 no
O2 C2 H7'2 . . 97(3) no
C1 C2 H7'2 . . 130(4) no
H2A C2 H7'2 . . 20.3 no
H2B C2 H7'2 . . 100.5 no
H7'1 C2 H7'2 . . 96(4) no
O2 C3 C4 . . 110.6(8) no
O2 C3 H3A . . 109.5 no
C4 C3 H3A . . 109.5 no
O2 C3 H3B . . 109.5 no
C4 C3 H3B . . 109.5 no
H3A C3 H3B . . 108.1 no
O3 C4 C3 . . 108.1(6) no
O3 C4 H4A . . 110.1 no
C3 C4 H4A . . 110.1 no
O3 C4 H4B . . 110.1 no
C3 C4 H4B . . 110.1 no
H4A C4 H4B . . 108.4 no
C6 C5 C5 4_565 4_565 99.2(15) no
C6 C5 O3 4_565 . 71.4(12) no
C5 C5 O3 4_565 . 125.8(5) no
C6 C5 C6 4_565 . 65.4(19) no
C5 C5 C6 4_565 . 33.8(7) no
O3 C5 C6 . . 111.0(10) no
C6 C5 H5A 4_565 . 174(3) no
C5 C5 H5A 4_565 . 85(3) no
O3 C5 H5A . . 103(3) no
C6 C5 H5A . . 119(3) no
C6 C5 H5B 4_565 . 66(3) no
C5 C5 H5B 4_565 . 149(4) no
O3 C5 H5B . . 78(4) no
C6 C5 H5B . . 124(3) no
H5A C5 H5B . . 111(3) no
C5 C6 C6 4_565 4_565 80.8(15) no
C5 C6 O3 4_565 4_565 74.4(11) no
C6 C6 O3 4_565 4_565 119.9(6) no
C5 C6 C5 4_565 . 47.0(13) no
C6 C6 C5 4_565 . 33.8(7) no
O3 C6 C5 4_565 . 102.6(8) no
C5 C6 H6A 4_565 . 98(4) no
C6 C6 H6A 4_565 . 116(4) no
O3 C6 H6A 4_565 . 121(4) no
C5 C6 H6A . . 113(4) no
C5 C6 H6B 4_565 . 147(4) no
C6 C6 H6B 4_565 . 112(4) no
O3 C6 H6B 4_565 . 73(4) no
C5 C6 H6B . . 139(4) no
H6A C6 H6B . . 103(2) no
C1 O1 C1 4_565 . 113.9(7) no
C3 O2 C2 . . 115.2(5) no
C6 O3 C4 4_565 . 101.6(7) no
C6 O3 C5 4_565 . 34.3(6) no
C4 O3 C5 . . 127.8(6) no
C6' C5' O4'' 4_565 4_565 94(6) no
C6' C5' O4' 4_565 4_565 80(6) no
O4'' C5' O4' 4_565 4_565 52.9(15) no
C6' C5' C6' 4_565 . 16(4) no
O4'' C5' C6' 4_565 . 106(2) no
O4' C5' C6' 4_565 . 95(2) no
C6' C5' C5' 4_565 4_565 21(6) no
O4'' C5' C5' 4_565 4_565 109.3(10) no
O4' C5' C5' 4_565 4_565 100.5(8) no
C6' C5' C5' . 4_565 5.2(16) no
C5' C6' C6' 4_565 4_565 159(6) no
C5' C6' O4' 4_565 . 85(6) no
C6' C6' O4' 4_565 . 115.7(9) no
C5' C6' O4'' 4_565 . 71(5) no
C6' C6' O4'' 4_565 . 124.0(9) no
O4' C6' O4'' . . 51.8(7) no
C5' C6' C5' 4_565 . 154(7) no
C6' C6' C5' 4_565 . 5.2(16) no
O4' C6' C5' . . 121(2) no
O4'' C6' C5' . . 127(2) no
O4'' C7' O4' . . 51.5(7) no
O4'' C7' C8' . . 96.6(10) no
O4' C7' C8' . . 127.9(13) no
O4'' C7' H7'1 . . 102(5) no
O4' C7' H7'1 . . 124(6) no
C8' C7' H7'1 . . 100(5) no
O4'' C7' H7'2 . . 134(5) no
O4' C7' H7'2 . . 84(5) no
C8' C7' H7'2 . . 107(5) no
H7'1 C7' H7'2 . . 112(3) no
O5' C8' C7' . . 109.2(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 . . 108.3 no
O5' C9' C10' . . 108.0(10) no
O5' C9' H9'1 . . 110.1 no
C10' C9' H9'1 . . 110.1 no
O5' C9' H9'2 . . 110.1 no
C10' C9' H9'2 . . 110.1 no
H9'1 C9' H9'2 . . 108.4 no
O1' C10' C9' . . 105.3(14) no
O1' C10' H5B . . 128(6) no
C9' C10' H5B . . 110(4) no
O1' C10' H10A . . 110.7 no
C9' C10' H10A . . 110.7 no
H5B C10' H10A . . 91.3 no
O1' C10' H10B . . 110.7 no
C9' C10' H10B . . 110.7 no
H5B C10' H10B . . 20.2 no
H10A C10' H10B . . 108.8 no
C10' O1' C10' 4_565 . 112.0(10) no
C10' O1' H6B 4_565 . 56(3) no
C10' O1' H6B . . 167(2) no
O4'' O4' C6' . . 64.7(7) no
O4'' O4' C5' . 4_565 60.2(12) no
C6' O4' C5' . 4_565 15.2(15) no
O4'' O4' C7' . . 63.6(6) no
C6' O4' C7' . . 113.9(11) no
C5' O4' C7' 4_565 . 100.2(12) no
O4' O4'' C5' . 4_565 66.9(15) no
O4' O4'' C7' . . 64.9(7) no
C5' O4'' C7' 4_565 . 105.0(13) no
O4' O4'' C6' . . 63.5(6) no
C5' O4'' C6' 4_565 . 15.3(17) no
C7' O4'' C6' . . 113.9(10) no
C8' O5' C9' . . 113.5(9) no
Ni1 Ni1 O9' 4_565 4_565 136.7(10) no
Ni1 Ni1 O8 4_565 4_565 177.0(8) no
O9' Ni1 O8 4_565 4_565 45.1(11) no
Ni1 Ni1 O9' 4_565 . 35.7(9) no
O9' Ni1 O9' 4_565 . 101.0(18) no
O8 Ni1 O9' 4_565 . 146.0(13) no
Ni1 Ni1 O7 4_565 . 92.8(2) no
O9' Ni1 O7 4_565 . 79.3(7) no
O8 Ni1 O7 4_565 . 85.3(10) no
O9' Ni1 O7 . . 84.9(6) no
Ni1 Ni1 O6 4_565 . 84.67(11) no
O9' Ni1 O6 4_565 . 100.2(8) no
O8 Ni1 O6 4_565 . 97.4(9) no
O9' Ni1 O6 . . 91.0(6) no
O7 Ni1 O6 . . 175.6(2) no
Ni1 Ni1 N3 4_565 . 84.73(11) no
O9' Ni1 N3 4_565 . 137.8(11) no
O8 Ni1 N3 4_565 . 93.1(8) no
O9' Ni1 N3 . . 120.0(10) no
O7 Ni1 N3 . . 94.02(13) no
O6 Ni1 N3 . . 89.25(11) no
Ni1 Ni1 O8 4_565 . 2.5(7) no
O9' Ni1 O8 4_565 . 138.1(13) no
O8 Ni1 O8 4_565 . 174.5(15) no
O9' Ni1 O8 . . 37.2(9) no
O7 Ni1 O8 . . 91.1(7) no
O6 Ni1 O8 . . 86.4(7) no
N3 Ni1 O8 . . 83.0(6) no
Ni1 Ni1 O7 4_565 4_565 76.8(2) no
O9' Ni1 O7 4_565 4_565 91.1(6) no
O8 Ni1 O7 4_565 4_565 101.2(9) no
O9' Ni1 O7 . 4_565 71.9(7) no
O7 Ni1 O7 . 4_565 16.0(4) no
O6 Ni1 O7 . 4_565 161.1(3) no
N3 Ni1 O7 . 4_565 92.47(13) no
O8 Ni1 O7 . 4_565 75.2(8) no
Ni1 Ni1 O11 4_565 . 176.0(4) no
O9' Ni1 O11 4_565 . 45.8(9) no
O8 Ni1 O11 4_565 . 5.6(12) no
O9' Ni1 O11 . . 146.6(10) no
O7 Ni1 O11 . . 90.9(4) no
O6 Ni1 O11 . . 91.8(4) no
N3 Ni1 O11 . . 93.3(3) no
O8 Ni1 O11 . . 175.9(5) no
O7 Ni1 O11 4_565 . 106.9(5) no
Ni1 Ni1 O12 4_565 . 122.4(3) no
O9' Ni1 O12 4_565 . 17.9(12) no
O8 Ni1 O12 4_565 . 59.9(8) no
O9' Ni1 O12 . . 87.5(9) no
O7 Ni1 O12 . . 89.7(3) no
O6 Ni1 O12 . . 88.7(2) no
N3 Ni1 O12 . . 152.5(3) no
O8 Ni1 O12 . . 124.3(6) no
O7 Ni1 O12 4_565 . 98.2(3) no
O11 Ni1 O12 . . 59.3(4) no
Ni1 Ni1 O12 4_565 4_565 49.9(2) no
O9' Ni1 O12 4_565 4_565 87.7(11) no
O8 Ni1 O12 4_565 4_565 132.3(8) no
O9' Ni1 O12 . 4_565 17.1(10) no
O7 Ni1 O12 . 4_565 92.8(3) no
O6 Ni1 O12 . 4_565 82.8(2) no
N3 Ni1 O12 . 4_565 134.4(3) no
O8 Ni1 O12 . 4_565 51.8(7) no
O7 Ni1 O12 4_565 4_565 82.5(3) no
O11 Ni1 O12 . 4_565 131.6(4) no
O12 Ni1 O12 . 4_565 72.5(5) no
Ni1 O6 Ni1 4_565 . 10.6(2) no
Ni1 O6 H6C 4_565 . 116(5) no
Ni1 O6 H6C . . 127(5) no
Ni1 O6 H6D 4_565 . 121(4) no
Ni1 O6 H6D . . 114(4) no
H6C O6 H6D . . 109(3) no
O7 O7 Ni1 4_565 . 87.2(2) no
O7 O7 Ni1 4_565 4_565 76.8(2) no
Ni1 O7 Ni1 . 4_565 10.5(2) no
O7 O7 H7C 4_565 . 69.5(7) no
Ni1 O7 H7C . . 129(3) no
Ni1 O7 H7C 4_565 . 123(3) no
O7 O7 H7D 4_565 . 119(4) no
Ni1 O7 H7D . . 127(3) no
Ni1 O7 H7D 4_565 . 132(3) no
H7C O7 H7D . . 104(3) no
N2 N1' O11 4_565 4_565 147(5) no
N2 N1' O8' 4_565 . 148(9) no
O11 N1' O8' 4_565 . 39.1(13) no
N2 N1' O10' 4_565 . 84(5) no
O11 N1' O10' 4_565 . 127(4) no
O8' N1' O10' . . 92(3) no
N2 N1' O9' 4_565 . 63(3) no
O11 N1' O9' 4_565 . 89(2) no
O8' N1' O9' . . 124(2) no
O10' N1' O9' . . 144(4) no
N2 N1' O13 4_565 4_565 54(3) no
O11 N1' O13 4_565 4_565 158(2) no
O8' N1' O13 . 4_565 121.0(18) no
O10' N1' O13 . 4_565 30(4) no
O9' N1' O13 . 4_565 113.4(17) no
N2 N1' O12 4_565 4_565 36(2) no
O11 N1' O12 4_565 4_565 112(2) no
O8' N1' O12 . 4_565 138(2) no
O10' N1' O12 . 4_565 120(4) no
O9' N1' O12 . 4_565 27.3(9) no
O13 N1' O12 4_565 4_565 89.9(14) no
O11 O8' N1' 4_565 . 43.8(18) no
O11 O8' N2 4_565 4_565 49.1(15) no
N1' O8' N2 . 4_565 9(3) no
O11 O8' O10' 4_565 . 85(2) no
N1' O8' O10' . . 44.0(18) no
N2 O8' O10' 4_565 . 43(2) no
O12 O9' N2 4_565 4_565 81.3(16) no
O12 O9' N1' 4_565 . 103(2) no
N2 O9' N1' 4_565 . 22.5(18) no
O12 O9' O11 4_565 4_565 131.7(16) no
N2 O9' O11 4_565 4_565 56.0(10) no
N1' O9' O11 . 4_565 34.2(12) no
O12 O9' Ni1 4_565 4_565 120(3) no
N2 O9' Ni1 4_565 4_565 131.6(16) no
N1' O9' Ni1 . 4_565 114.3(17) no
O11 O9' Ni1 4_565 4_565 81.6(16) no
O12 O9' Ni1 4_565 . 114(3) no
N2 O9' Ni1 4_565 . 137.9(14) no
N1' O9' Ni1 . . 121.6(17) no
O11 O9' Ni1 4_565 . 89.2(15) no
Ni1 O9' Ni1 4_565 . 7.6(2) no
O13 O10' N1' 4_565 . 86(4) no
O13 O10' N2 4_565 4_565 64(4) no
N1' O10' N2 . 4_565 22.5(18) no
O13 O10' O8' 4_565 . 127(3) no
N1' O10' O8' . . 43.6(17) no
N2 O10' O8' 4_565 . 63.6(17) no
N2 N1 O11 4_565 4_565 125(8) no
N2 N1 O9 4_565 . 52(8) no
O11 N1 O9 4_565 . 141(2) no
N2 N1 O10 4_565 . 81(10) no
O11 N1 O10 4_565 . 109(4) no
O9 N1 O10 . . 109(4) no
N2 N1 O13 4_565 4_565 56(9) no
O11 N1 O13 4_565 4_565 129(2) no
O9 N1 O13 . 4_565 84.2(18) no
O10 N1 O13 . 4_565 26(2) no
N2 N1 O8 4_565 . 132(8) no
O11 N1 O8 4_565 . 20.0(10) no
O9 N1 O8 . . 125(2) no
O10 N1 O8 . . 126(3) no
O13 N1 O8 4_565 . 149(2) no
N2 N1 O12 4_565 4_565 72(9) no
O11 N1 O12 4_565 4_565 116.7(19) no
O9 N1 O12 . 4_565 26.9(8) no
O10 N1 O12 . 4_565 134(4) no
O13 N1 O12 4_565 4_565 111.0(17) no
O8 N1 O12 . 4_565 99(2) no
O11 O8 N1 4_565 . 64(4) no
O11 O8 N2 4_565 4_565 63(4) no
N1 O8 N2 . 4_565 6.5(11) no
O11 O8 Ni1 4_565 4_565 152(6) no
N1 O8 Ni1 . 4_565 113(2) no
N2 O8 Ni1 4_565 4_565 111.1(15) no
O11 O8 Ni1 4_565 . 152(6) no
N1 O8 Ni1 . . 113.8(18) no
N2 O8 Ni1 4_565 . 111.6(14) no
Ni1 O8 Ni1 4_565 . 0.55(15) no
O12 O9 N2 4_565 4_565 92(2) no
O12 O9 N1 4_565 . 86(3) no
N2 O9 N1 4_565 . 8.9(16) no
O12 O9 O13 4_565 4_565 134(3) no
N2 O9 O13 4_565 4_565 43.7(12) no
N1 O9 O13 . 4_565 48.9(14) no
O13 O10 N2 4_565 4_565 71(3) no
O13 O10 N1 4_565 . 80(4) no
N2 O10 N1 4_565 . 10.2(13) no
N1 N2 N1' 4_565 4_565 46(8) no
N1 N2 O9 4_565 4_565 119(9) no
N1' N2 O9 4_565 4_565 158(4) no
N1 N2 O9' 4_565 4_565 64(10) no
N1' N2 O9' 4_565 4_565 95(3) no
O9 N2 O9' 4_565 4_565 64.0(15) no
N1 N2 O13 4_565 . 115(10) no
N1' N2 O13 4_565 . 106(4) no
O9 N2 O13 4_565 . 95.1(17) no
O9' N2 O13 4_565 . 149.4(16) no
N1 N2 O10 4_565 4_565 89(9) no
N1' N2 O10 4_565 4_565 80(5) no
O9 N2 O10 4_565 4_565 119(4) no
O9' N2 O10 4_565 4_565 146(3) no
O13 N2 O10 . 4_565 28(3) no
N1 N2 O10' 4_565 4_565 97(10) no
N1' N2 O10' 4_565 4_565 74(4) no
O9 N2 O10' 4_565 4_565 128(4) no
O9' N2 O10' 4_565 4_565 161(3) no
O13 N2 O10' . 4_565 33(3) no
O10 N2 O10' 4_565 4_565 20(4) no
N1 N2 O12 4_565 . 98(10) no
N1' N2 O12 4_565 . 130(3) no
O9 N2 O12 4_565 . 28.1(9) no
O9' N2 O12 4_565 . 36.7(13) no
O13 N2 O12 . . 122.5(13) no
O10 N2 O12 4_565 . 142(3) no
O10' N2 O12 4_565 . 155(3) no
N1 N2 O11 4_565 . 47(7) no
N1' N2 O11 4_565 . 21(3) no
O9 N2 O11 4_565 . 138.4(18) no
O9' N2 O11 4_565 . 77.0(15) no
O13 N2 O11 . . 126.5(15) no
O10 N2 O11 4_565 . 101(3) no
O10' N2 O11 4_565 . 94(3) no
O12 N2 O11 . . 110.6(13) no
N1 N2 O8 4_565 4_565 41(8) no
N1' N2 O8 4_565 4_565 37(3) no
O9 N2 O8 4_565 4_565 121.9(17) no
O9' N2 O8 4_565 4_565 59.4(14) no
O13 N2 O8 . 4_565 142.0(16) no
O10 N2 O8 4_565 4_565 115(3) no
O10' N2 O8 4_565 4_565 110(3) no
O12 N2 O8 . 4_565 93.8(12) no
O11 N2 O8 . 4_565 17.6(10) no
N1 N2 O8' 4_565 4_565 68(7) no
N1' N2 O8' 4_565 4_565 23(6) no
O9 N2 O8' 4_565 4_565 152.7(17) no
O9' N2 O8' 4_565 4_565 102.2(15) no
O13 N2 O8' . 4_565 105.4(12) no
O10 N2 O8' 4_565 4_565 86(3) no
O10' N2 O8' 4_565 4_565 73(3) no
O12 N2 O8' . 4_565 130.9(13) no
O11 N2 O8' . 4_565 27.0(7) no
O8 N2 O8' 4_565 4_565 44.0(12) no
O8 O11 O8' 4_565 4_565 150(5) no
O8 O11 N1' 4_565 4_565 108(5) no
O8' O11 N1' 4_565 4_565 97.1(18) no
O8 O11 N1 4_565 4_565 95(4) no
O8' O11 N1 4_565 4_565 109(2) no
N1' O11 N1 4_565 4_565 13.0(19) no
O8 O11 N2 4_565 . 99(5) no
O8' O11 N2 4_565 . 103.9(18) no
N1' O11 N2 4_565 . 12(2) no
N1 O11 N2 4_565 . 7.9(12) no
O8 O11 O9' 4_565 4_565 52(4) no
O8' O11 O9' 4_565 4_565 145.3(19) no
N1' O11 O9' 4_565 4_565 57.2(14) no
N1 O11 O9' 4_565 4_565 44.4(12) no
N2 O11 O9' . 4_565 47.0(10) no
O8 O11 Ni1 4_565 . 22(5) no
O8' O11 Ni1 4_565 . 134.1(17) no
N1' O11 Ni1 4_565 . 108.0(16) no
N1 O11 Ni1 4_565 . 95.9(13) no
N2 O11 Ni1 . . 96.5(12) no
O9' O11 Ni1 4_565 . 52.6(9) no
O9 O12 O9' 4_565 4_565 120(3) no
O9 O12 N2 4_565 . 60(2) no
O9' O12 N2 4_565 . 62.0(15) no
O9 O12 N1 4_565 4_565 67(2) no
O9' O12 N1 4_565 4_565 53.4(17) no
N2 O12 N1 . 4_565 9.3(13) no
O9 O12 N1' 4_565 4_565 73(2) no
O9' O12 N1' 4_565 4_565 49.4(16) no
N2 O12 N1' . 4_565 13.2(12) no
N1 O12 N1' 4_565 4_565 8.1(16) no
O9 O12 Ni1 4_565 . 151(3) no
O9' O12 Ni1 4_565 . 42.1(17) no
N2 O12 Ni1 . . 93.4(10) no
N1 O12 Ni1 4_565 . 87.5(13) no
N1' O12 Ni1 4_565 . 80.5(9) no
O9 O12 Ni1 4_565 4_565 157(3) no
O9' O12 Ni1 4_565 4_565 48.7(17) no
N2 O12 Ni1 . 4_565 101.0(10) no
N1 O12 Ni1 4_565 4_565 95.2(13) no
N1' O12 Ni1 4_565 4_565 88.2(9) no
Ni1 O12 Ni1 . 4_565 7.67(17) no
O10 O13 O10' 4_565 4_565 38(7) no
O10 O13 N2 4_565 . 81(4) no
O10' O13 N2 4_565 . 83(2) no
O10 O13 N1 4_565 4_565 73(3) no
O10' O13 N1 4_565 4_565 79(2) no
N2 O13 N1 . 4_565 9.0(12) no
O10 O13 N1' 4_565 4_565 63(4) no
O10' O13 N1' 4_565 4_565 63(2) no
N2 O13 N1' . 4_565 20.1(16) no
N1 O13 N1' 4_565 4_565 15.6(12) no
O10 O13 O9 4_565 4_565 117(4) no
O10' O13 O9 4_565 4_565 123(2) no
N2 O13 O9 . 4_565 41.2(10) no
N1 O13 O9 4_565 4_565 46.9(11) no
N1' O13 O9 4_565 4_565 61.2(11) no
C12 C11 H11A . . 112(3) no
C12 C11 H11B . . 104(2) no
H11A C11 H11B . . 109.0(17) no
N3 C12 C11 . . 179.4(4) no
C12 N3 Ni1 . . 164.5(3) no
C12 N3 Ni1 . 4_565 164.5(3) no
Ni1 N3 Ni1 . 4_565 10.5(2) no
C14 C13 H13A . . 134(3) no
C14 C13 H13B . . 102(2) no
H13A C13 H13B . . 105.7(17) no
N4 C14 C13 . . 178.5(6) 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 . 1.407(6) no
C1 C2 . 1.491(8) no
C1 H1A . 0.9700 no
C1 H1B . 0.9700 no
C2 O2 . 1.421(7) no
C2 H2A . 0.9700 no
C2 H2B . 0.9700 no
C2 H7'1 . 0.92(5) no
C2 H7'2 . 1.24(4) no
C3 O2 . 1.406(6) no
C3 C4 . 1.473(7) no
C3 H3A . 0.9700 no
C3 H3B . 0.9700 no
C4 O3 . 1.419(7) no
C4 H4A . 0.9700 no
C4 H4B . 0.9700 no
C5 C6 4_565 0.840(14) no
C5 C5 4_565 1.10(2) no
C5 O3 . 1.437(8) no
C5 C6 . 1.490(9) no
C5 H5A . 0.987(19) no
C5 H5B . 0.973(19) no
C6 C5 4_565 0.840(14) no
C6 C6 4_565 1.37(3) no
C6 O3 4_565 1.414(14) no
C6 H6A . 1.00(2) no
C6 H6B . 1.044(19) no
O1 C1 4_565 1.407(6) no
O3 C6 4_565 1.414(14) no
C5' C6' 4_565 0.38(4) no
C5' O4'' 4_565 1.36(3) no
C5' O4' 4_565 1.44(4) no
C5' C6' . 1.503(10) no
C5' C5' 4_565 1.85(4) no
C6' C5' 4_565 0.38(4) no
C6' C6' 4_565 1.14(4) no
C6' O4' . 1.419(10) no
C6' O4'' . 1.433(10) no
C7' O4'' . 1.428(10) no
C7' O4' . 1.443(10) no
C7' C8' . 1.497(9) no
C7' H7'1 . 0.98(2) no
C7' H7'2 . 0.98(2) no
C8' O5' . 1.408(8) no
C8' H8'1 . 0.9700 no
C8' H8'2 . 0.9700 no
C9' O5' . 1.419(9) no
C9' C10' . 1.494(9) no
C9' H9'1 . 0.9700 no
C9' H9'2 . 0.9700 no
C10' O1' . 1.406(8) no
C10' H5B . 0.67(5) no
C10' H10A . 0.9700 no
C10' H10B . 0.9700 no
O1' C10' 4_565 1.406(9) no
O1' H6B . 1.16(5) no
O4' O4'' . 1.247(14) no
O4' C5' 4_565 1.44(4) no
O4'' C5' 4_565 1.36(3) no
Ni1 Ni1 4_565 0.377(8) no
Ni1 O9' 4_565 1.673(16) no
Ni1 O8 4_565 1.690(18) no
Ni1 O9' . 1.964(15) no
Ni1 O7 . 2.017(3) no
Ni1 O6 . 2.031(2) no
Ni1 N3 . 2.052(3) no
Ni1 O8 . 2.067(18) no
Ni1 O7 4_565 2.070(3) no
Ni1 O11 . 2.084(16) no
Ni1 O12 . 2.161(17) no
Ni1 O12 4_565 2.384(17) no
O6 Ni1 4_565 2.031(2) no
O6 H6C . 0.803(19) no
O6 H6D . 0.818(19) no
O7 O7 4_565 0.571(15) no
O7 Ni1 4_565 2.070(3) no
O7 H7C . 0.817(18) no
O7 H7D . 0.842(19) no
N1' N2 4_565 0.49(4) no
N1' O11 4_565 0.85(3) no
N1' O8' . 1.216(10) no
N1' O10' . 1.223(10) no
N1' O9' . 1.270(10) no
N1' O13 4_565 1.37(3) no
N1' O12 4_565 1.63(3) no
O8' O11 4_565 0.77(2) no
O8' N2 4_565 1.65(2) no
O8' O10' . 1.76(5) no
O9' O12 4_565 0.77(2) no
O9' N2 4_565 1.13(2) no
O9' O11 4_565 1.51(2) no
O9' Ni1 4_565 1.673(16) no
O10' O13 4_565 0.69(7) no
O10' N2 4_565 1.27(4) no
N1 N2 4_565 0.22(3) no
N1 O11 4_565 1.15(3) no
N1 O9 . 1.219(10) no
N1 O10 . 1.222(10) no
N1 O13 4_565 1.26(3) no
N1 O8 . 1.266(10) no
N1 O12 4_565 1.32(3) no
O8 O11 4_565 0.436(18) no
O8 N2 4_565 1.42(3) no
O8 Ni1 4_565 1.690(18) no
O9 O12 4_565 0.599(16) no
O9 N2 4_565 1.10(3) no
O9 O13 4_565 1.66(3) no
O10 O13 4_565 0.57(5) no
O10 N2 4_565 1.21(4) no
N2 N1 4_565 0.22(3) no
N2 N1' 4_565 0.49(4) no
N2 O9 4_565 1.10(3) no
N2 O9' 4_565 1.13(2) no
N2 O13 . 1.151(12) no
N2 O10 4_565 1.21(4) no
N2 O10' 4_565 1.27(4) no
N2 O12 . 1.269(14) no
N2 O11 . 1.285(11) no
N2 O8 4_565 1.42(3) no
N2 O8' 4_565 1.65(2) no
O11 O8 4_565 0.436(18) no
O11 O8' 4_565 0.77(2) no
O11 N1' 4_565 0.85(3) no
O11 N1 4_565 1.15(3) no
O11 O9' 4_565 1.51(2) no
O12 O9 4_565 0.599(16) no
O12 O9' 4_565 0.77(2) no
O12 N1 4_565 1.32(3) no
O12 N1' 4_565 1.63(3) no
O12 Ni1 4_565 2.384(17) no
O13 O10 4_565 0.57(5) no
O13 O10' 4_565 0.69(7) no
O13 N1 4_565 1.26(3) no
O13 N1' 4_565 1.37(3) no
O13 O9 4_565 1.66(3) no
C11 C12 . 1.440(6) no
C11 H11A . 0.981(14) no
C11 H11B . 0.966(13) no
C12 N3 . 1.138(4) no
N3 Ni1 4_565 2.052(3) no
C13 C14 . 1.415(7) no
C13 H13A . 0.991(14) no
C13 H13B . 0.999(13) no
C14 N4 . 1.128(6) 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 . 0.803(19) 2.04(3) 2.775(4) 152(5)
O6 H6D O4'' 4_565 0.818(19) 1.91(3) 2.720(11) 168(5)
O7 H7C O1 1_554 0.817(18) 2.16(2) 2.940(5) 159.0(12)
O7 H7D O3 4_564 0.842(19) 1.94(2) 2.770(6) 171(6)
O7 H7C O4' 1_554 0.817(18) 2.072(19) 2.864(11) 163(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 . . -64.0(10) no
O2 C3 C4 O3 . . 71.6(12) no
C6 C5 C6 C5 4_565 4_565 180.000(6) no
O3 C5 C6 C5 . 4_565 123.5(11) no
C5 C5 C6 C6 4_565 4_565 180.000(8) no
O3 C5 C6 C6 . 4_565 -56.5(11) no
C6 C5 C6 O3 4_565 4_565 125.8(8) no
C5 C5 C6 O3 4_565 4_565 -54.2(8) no
O3 C5 C6 O3 . 4_565 69.4(13) no
C2 C1 O1 C1 . 4_565 164.9(4) no
C4 C3 O2 C2 . . -167.9(7) no
C1 C2 O2 C3 . . 170.5(7) no
C3 C4 O3 C6 . 4_565 -150.9(13) no
C3 C4 O3 C5 . . -175.7(8) no
C5 C5 O3 C6 4_565 4_565 88.0(17) no
C6 C5 O3 C6 . 4_565 53.1(17) no
C6 C5 O3 C4 4_565 . 47(2) no
C5 C5 O3 C4 4_565 . 134.8(10) no
C6 C5 O3 C4 . . 99.9(13) no
C6' C5' C6' C5' 4_565 4_565 180.0(2) no
O4'' C5' C6' C5' 4_565 4_565 -136(14) no
O4' C5' C6' C5' 4_565 4_565 171(14) no
O4'' C5' C6' C6' 4_565 4_565 44(14) no
O4' C5' C6' C6' 4_565 4_565 -9(14) no
C5' C5' C6' C6' 4_565 4_565 180.0(2) no
C6' C5' C6' O4' 4_565 . 10(16) no
O4'' C5' C6' O4' 4_565 . 54(3) no
O4' C5' C6' O4' 4_565 . 2(2) no
C5' C5' C6' O4' 4_565 . -170(16) no
C6' C5' C6' O4'' 4_565 . -53(16) no
O4'' C5' C6' O4'' 4_565 . -9(3) no
O4' C5' C6' O4'' 4_565 . -62(2) no
C5' C5' C6' O4'' 4_565 . 127(16) no
O4'' C7' C8' O5' . . 76.7(15) no
O4' C7' C8' O5' . . 32(2) no
O5' C9' C10' O1' . . -76(2) no
C9' C10' O1' C10' . 4_565 164.3(7) no
C5' C6' O4' O4'' 4_565 . 69(5) no
C6' C6' O4' O4'' 4_565 . -114.3(9) no
C5' C6' O4' O4'' . . -115(2) no
C6' C6' O4' C5' 4_565 4_565 177(5) no
O4'' C6' O4' C5' . 4_565 -69(5) no
C5' C6' O4' C5' . 4_565 176(7) no
C5' C6' O4' C7' 4_565 . 27(5) no
C6' C6' O4' C7' 4_565 . -156.0(8) no
O4'' C6' O4' C7' . . -41.7(11) no
C5' C6' O4' C7' . . -157.0(18) no
C8' C7' O4' O4'' . . 64.2(17) no
O4'' C7' O4' C6' . . 42.2(11) no
C8' C7' O4' C6' . . 106(2) no
O4'' C7' O4' C5' . 4_565 49.2(13) no
C8' C7' O4' C5' . 4_565 113(2) no
C6' O4' O4'' C5' . 4_565 -16.5(18) no
C7' O4' O4'' C5' . 4_565 120.8(14) no
C6' O4' O4'' C7' . . -137.2(13) no
C5' O4' O4'' C7' 4_565 . -120.8(14) no
C5' O4' O4'' C6' 4_565 . 16.5(18) no
C7' O4' O4'' C6' . . 137.2(13) no
C8' C7' O4'' O4' . . -134.4(15) no
O4' C7' O4'' C5' . 4_565 -54.9(15) no
C8' C7' O4'' C5' . 4_565 170.7(16) no
O4' C7' O4'' C6' . . -41.7(11) no
C8' C7' O4'' C6' . . -176.0(13) no
C5' C6' O4'' O4' 4_565 . -99(6) no
C6' C6' O4'' O4' 4_565 . 97.8(9) no
C5' C6' O4'' O4' . . 103(2) no
C6' C6' O4'' C5' 4_565 4_565 -163(6) no
O4' C6' O4'' C5' . 4_565 99(6) no
C5' C6' O4'' C5' . 4_565 -158(8) no
C5' C6' O4'' C7' 4_565 . -57(6) no
C6' C6' O4'' C7' 4_565 . 140.0(12) no
O4' C6' O4'' C7' . . 42.3(12) no
C5' C6' O4'' C7' . . 145(2) no
C7' C8' O5' C9' . . -162.9(17) no
C10' C9' O5' C8' . . 167.8(15) no
O9' Ni1 O6 Ni1 4_565 4_565 136.6(10) no
O8 Ni1 O6 Ni1 4_565 4_565 -177.9(8) no
O9' Ni1 O6 Ni1 . 4_565 35.2(9) no
O7 Ni1 O6 Ni1 . 4_565 54(3) no
N3 Ni1 O6 Ni1 . 4_565 -84.78(11) no
O8 Ni1 O6 Ni1 . 4_565 -1.7(6) no
O7 Ni1 O6 Ni1 4_565 4_565 10.7(4) no
O11 Ni1 O6 Ni1 . 4_565 -178.1(3) no
O12 Ni1 O6 Ni1 . 4_565 122.7(3) no
O12 Ni1 O6 Ni1 4_565 4_565 50.2(2) no
Ni1 Ni1 O7 O7 4_565 4_565 -0.0060(10) no
O9' Ni1 O7 O7 4_565 4_565 -137.1(11) no
O8 Ni1 O7 O7 4_565 4_565 177.7(8) no
O9' Ni1 O7 O7 . 4_565 -34.9(10) no
O6 Ni1 O7 O7 . 4_565 -54(3) no
N3 Ni1 O7 O7 . 4_565 84.90(12) no
O8 Ni1 O7 O7 . 4_565 1.8(6) no
O11 Ni1 O7 O7 . 4_565 178.3(3) no
O12 Ni1 O7 O7 . 4_565 -122.4(3) no
O12 Ni1 O7 O7 4_565 4_565 -50.0(2) no
O9' Ni1 O7 Ni1 4_565 4_565 -137.1(11) no
O8 Ni1 O7 Ni1 4_565 4_565 177.7(8) no
O9' Ni1 O7 Ni1 . 4_565 -34.9(10) no
O6 Ni1 O7 Ni1 . 4_565 -54(3) no
N3 Ni1 O7 Ni1 . 4_565 84.91(12) no
O8 Ni1 O7 Ni1 . 4_565 1.8(6) no
O7 Ni1 O7 Ni1 4_565 4_565 0.006(3) no
O11 Ni1 O7 Ni1 . 4_565 178.3(3) no
O12 Ni1 O7 Ni1 . 4_565 -122.4(3) no
O12 Ni1 O7 Ni1 4_565 4_565 -50.0(2) no
N2 N1' O8' O11 4_565 4_565 -122(8) no
O10' N1' O8' O11 . 4_565 156(5) no
O9' N1' O8' O11 . 4_565 -31(3) no
O13 N1' O8' O11 4_565 4_565 167(6) no
O12 N1' O8' O11 4_565 4_565 -61(4) no
O11 N1' O8' N2 4_565 4_565 122(8) no
O10' N1' O8' N2 . 4_565 -82(7) no
O9' N1' O8' N2 . 4_565 92(9) no
O13 N1' O8' N2 4_565 4_565 -71(7) no
O12 N1' O8' N2 4_565 4_565 61(8) no
N2 N1' O8' O10' 4_565 . 82(7) no
O11 N1' O8' O10' 4_565 . -156(5) no
O9' N1' O8' O10' . . 174(7) no
O13 N1' O8' O10' 4_565 . 11(3) no
O12 N1' O8' O10' 4_565 . 143(7) no
N2 N1' O9' O12 4_565 4_565 12(7) no
O11 N1' O9' O12 4_565 4_565 -150(3) no
O8' N1' O9' O12 . 4_565 -132(4) no
O10' N1' O9' O12 . 4_565 38(8) no
O13 N1' O9' O12 4_565 4_565 32(4) no
O11 N1' O9' N2 4_565 4_565 -163(9) no
O8' N1' O9' N2 . 4_565 -144(10) no
O10' N1' O9' N2 . 4_565 26(3) no
O13 N1' O9' N2 4_565 4_565 20(4) no
O12 N1' O9' N2 4_565 4_565 -12(7) no
N2 N1' O9' O11 4_565 4_565 163(9) no
O8' N1' O9' O11 . 4_565 18.7(18) no
O10' N1' O9' O11 . 4_565 -172(10) no
O13 N1' O9' O11 4_565 4_565 -177(6) no
O12 N1' O9' O11 4_565 4_565 150(3) no
N2 N1' O9' Ni1 4_565 4_565 144(6) no
O11 N1' O9' Ni1 4_565 4_565 -18(4) no
O8' N1' O9' Ni1 . 4_565 1(5) no
O10' N1' O9' Ni1 . 4_565 170(7) no
O13 N1' O9' Ni1 4_565 4_565 165(3) no
O12 N1' O9' Ni1 4_565 4_565 132(3) no
N2 N1' O9' Ni1 4_565 . 142(6) no
O11 N1' O9' Ni1 4_565 . -20(5) no
O8' N1' O9' Ni1 . . -2(6) no
O10' N1' O9' Ni1 . . 168(6) no
O13 N1' O9' Ni1 4_565 . 162(2) no
O12 N1' O9' Ni1 4_565 . 130(3) no
Ni1 Ni1 O9' O12 4_565 4_565 141(2) no
O9' Ni1 O9' O12 4_565 4_565 -39(2) no
O8 Ni1 O9' O12 4_565 4_565 -44(2) no
O7 Ni1 O9' O12 . 4_565 -117.4(16) no
O6 Ni1 O9' O12 . 4_565 61.2(16) no
N3 Ni1 O9' O12 . 4_565 150.9(15) no
O8 Ni1 O9' O12 . 4_565 144(2) no
O7 Ni1 O9' O12 4_565 4_565 -126.9(18) no
O11 Ni1 O9' O12 . 4_565 -34(2) no
O12 Ni1 O9' O12 . 4_565 -27.5(15) no
Ni1 Ni1 O9' N2 4_565 4_565 36(3) no
O9' Ni1 O9' N2 4_565 4_565 -144(3) no
O8 Ni1 O9' N2 4_565 4_565 -148(4) no
O7 Ni1 O9' N2 . 4_565 138(4) no
O6 Ni1 O9' N2 . 4_565 -43(4) no
N3 Ni1 O9' N2 . 4_565 46(4) no
O8 Ni1 O9' N2 . 4_565 39(3) no
O7 Ni1 O9' N2 4_565 4_565 129(4) no
O11 Ni1 O9' N2 . 4_565 -138(4) no
O12 Ni1 O9' N2 . 4_565 -132(4) no
O12 Ni1 O9' N2 4_565 4_565 -105(4) no
Ni1 Ni1 O9' N1' 4_565 . 16(3) no
O9' Ni1 O9' N1' 4_565 . -164(3) no
O8 Ni1 O9' N1' 4_565 . -169(3) no
O7 Ni1 O9' N1' . . 118(3) no
O6 Ni1 O9' N1' . . -64(3) no
N3 Ni1 O9' N1' . . 26(3) no
O8 Ni1 O9' N1' . . 19(3) no
O7 Ni1 O9' N1' 4_565 . 108(3) no
O11 Ni1 O9' N1' . . -159(3) no
O12 Ni1 O9' N1' . . -153(3) no
O12 Ni1 O9' N1' 4_565 . -125(4) no
Ni1 Ni1 O9' O11 4_565 4_565 4.4(5) no
O9' Ni1 O9' O11 4_565 4_565 -175.6(5) no
O8 Ni1 O9' O11 4_565 4_565 -179.9(12) no
O7 Ni1 O9' O11 . 4_565 106.3(12) no
O6 Ni1 O9' O11 . 4_565 -75.1(12) no
N3 Ni1 O9' O11 . 4_565 14.6(14) no
O8 Ni1 O9' O11 . 4_565 7.7(16) no
O7 Ni1 O9' O11 4_565 4_565 96.8(14) no
O11 Ni1 O9' O11 . 4_565 -169.8(12) no
O12 Ni1 O9' O11 . 4_565 -163.8(11) no
O12 Ni1 O9' O11 4_565 4_565 -136(2) no
O9' Ni1 O9' Ni1 4_565 4_565 180.005(5) no
O8 Ni1 O9' Ni1 4_565 4_565 175.7(15) no
O7 Ni1 O9' Ni1 . 4_565 102.0(10) no
O6 Ni1 O9' Ni1 . 4_565 -79.5(10) no
N3 Ni1 O9' Ni1 . 4_565 10.3(13) no
O8 Ni1 O9' Ni1 . 4_565 3.3(12) no
O7 Ni1 O9' Ni1 4_565 4_565 92.4(12) no
O11 Ni1 O9' Ni1 . 4_565 -174.2(7) no
O12 Ni1 O9' Ni1 . 4_565 -168.2(9) no
O12 Ni1 O9' Ni1 4_565 4_565 -141(2) no
N2 N1' O10' O13 4_565 4_565 13(7) no
O11 N1' O10' O13 4_565 4_565 -180(6) no
O8' N1' O10' O13 . 4_565 161(4) no
O9' N1' O10' O13 . 4_565 -10(9) no
O12 N1' O10' O13 4_565 4_565 9(5) no
O11 N1' O10' N2 4_565 4_565 168(12) no
O8' N1' O10' N2 . 4_565 148(9) no
O9' N1' O10' N2 . 4_565 -23(3) no
O13 N1' O10' N2 4_565 4_565 -13(7) no
O12 N1' O10' N2 4_565 4_565 -4(4) no
N2 N1' O10' O8' 4_565 . -148(9) no
O11 N1' O10' O8' 4_565 . 19(4) no
O9' N1' O10' O8' . . -171(9) no
O13 N1' O10' O8' 4_565 . -161(4) no
O12 N1' O10' O8' 4_565 . -152(5) no
O11 O8' O10' O13 4_565 4_565 -40(5) no
N1' O8' O10' O13 . 4_565 -24(5) no
N2 O8' O10' O13 4_565 4_565 -11(4) no
O11 O8' O10' N1' 4_565 . -17(4) no
N2 O8' O10' N1' 4_565 . 13(4) no
O11 O8' O10' N2 4_565 4_565 -29.6(18) no
N1' O8' O10' N2 . 4_565 -13(4) no
N2 N1 O8 O11 4_565 4_565 78(15) no
O9 N1 O8 O11 . 4_565 146(5) no
O10 N1 O8 O11 . 4_565 -34(5) no
O13 N1 O8 O11 4_565 4_565 -14(7) no
O12 N1 O8 O11 4_565 4_565 153(5) no
O11 N1 O8 N2 4_565 4_565 -78(15) no
O9 N1 O8 N2 . 4_565 67(13) no
O10 N1 O8 N2 . 4_565 -113(13) no
O13 N1 O8 N2 4_565 4_565 -93(14) no
O12 N1 O8 N2 4_565 4_565 74(13) no
N2 N1 O8 Ni1 4_565 4_565 -71(13) no
O11 N1 O8 Ni1 4_565 4_565 -149(6) no
O9 N1 O8 Ni1 . 4_565 -4(2) no
O10 N1 O8 Ni1 . 4_565 176(2) no
O13 N1 O8 Ni1 4_565 4_565 -164(3) no
O12 N1 O8 Ni1 4_565 4_565 3.5(17) no
N2 N1 O8 Ni1 4_565 . -71(13) no
O11 N1 O8 Ni1 4_565 . -150(6) no
O9 N1 O8 Ni1 . . -4(2) no
O10 N1 O8 Ni1 . . 176(2) no
O13 N1 O8 Ni1 4_565 . -164(3) no
O12 N1 O8 Ni1 4_565 . 3.1(15) no
Ni1 Ni1 O8 O11 4_565 4_565 -44(13) no
O9' Ni1 O8 O11 4_565 4_565 -100(10) no
O8 Ni1 O8 O11 4_565 4_565 136(12) no
O9' Ni1 O8 O11 . 4_565 -95(10) no
O7 Ni1 O8 O11 . 4_565 -175(10) no
O6 Ni1 O8 O11 . 4_565 1(10) no
N3 Ni1 O8 O11 . 4_565 91(10) no
O7 Ni1 O8 O11 4_565 4_565 -174(10) no
O11 Ni1 O8 O11 . 4_565 65(14) no
O12 Ni1 O8 O11 . 4_565 -85(10) no
O12 Ni1 O8 O11 4_565 4_565 -82(10) no
Ni1 Ni1 O8 N1 4_565 . 36(15) no
O9' Ni1 O8 N1 4_565 . -20(2) no
O8 Ni1 O8 N1 4_565 . -144(15) no
O9' Ni1 O8 N1 . . -14.8(11) no
O7 Ni1 O8 N1 . . -94.8(15) no
O6 Ni1 O8 N1 . . 81.6(15) no
N3 Ni1 O8 N1 . . 171.2(16) no
O7 Ni1 O8 N1 4_565 . -94.3(16) no
O11 Ni1 O8 N1 . . 145(6) no
O12 Ni1 O8 N1 . . -4(2) no
O12 Ni1 O8 N1 4_565 . -2.2(11) no
Ni1 Ni1 O8 N2 4_565 4_565 30(15) no
O9' Ni1 O8 N2 4_565 4_565 -26(2) no
O8 Ni1 O8 N2 4_565 4_565 -150(15) no
O9' Ni1 O8 N2 . 4_565 -21.4(14) no
O7 Ni1 O8 N2 . 4_565 -101.5(16) no
O6 Ni1 O8 N2 . 4_565 74.9(16) no
N3 Ni1 O8 N2 . 4_565 164.6(17) no
O7 Ni1 O8 N2 4_565 4_565 -100.9(17) no
O11 Ni1 O8 N2 . 4_565 139(6) no
O12 Ni1 O8 N2 . 4_565 -11(2) no
O12 Ni1 O8 N2 4_565 4_565 -8.8(12) no
O9' Ni1 O8 Ni1 4_565 4_565 -56(17) no
O8 Ni1 O8 Ni1 4_565 4_565 179.99(17) no
O9' Ni1 O8 Ni1 . 4_565 -51(15) no
O7 Ni1 O8 Ni1 . 4_565 -131(16) no
O6 Ni1 O8 Ni1 . 4_565 45(16) no
N3 Ni1 O8 Ni1 . 4_565 135(16) no
O7 Ni1 O8 Ni1 4_565 4_565 -131(16) no
O11 Ni1 O8 Ni1 . 4_565 109(14) no
O12 Ni1 O8 Ni1 . 4_565 -41(17) no
O12 Ni1 O8 Ni1 4_565 4_565 -39(16) no
N2 N1 O9 O12 4_565 4_565 134(11) no
O11 N1 O9 O12 4_565 4_565 33(4) no
O10 N1 O9 O12 . 4_565 -165(3) no
O13 N1 O9 O12 4_565 4_565 -175(3) no
O8 N1 O9 O12 . 4_565 15(3) no
O11 N1 O9 N2 4_565 4_565 -101(10) no
O10 N1 O9 N2 . 4_565 61(11) no
O13 N1 O9 N2 4_565 4_565 51(10) no
O8 N1 O9 N2 . 4_565 -119(11) no
O12 N1 O9 N2 4_565 4_565 -134(11) no
N2 N1 O9 O13 4_565 4_565 -51(10) no
O11 N1 O9 O13 4_565 4_565 -152(4) no
O10 N1 O9 O13 . 4_565 10(3) no
O8 N1 O9 O13 . 4_565 -170(3) no
O12 N1 O9 O13 4_565 4_565 175(3) no
N2 N1 O10 O13 4_565 4_565 21(7) no
O11 N1 O10 O13 4_565 4_565 145(7) no
O9 N1 O10 O13 . 4_565 -23(7) no
O8 N1 O10 O13 . 4_565 157(7) no
O12 N1 O10 O13 4_565 4_565 -33(7) no
O11 N1 O10 N2 4_565 4_565 124(8) no
O9 N1 O10 N2 . 4_565 -44(7) no
O13 N1 O10 N2 4_565 4_565 -21(7) no
O8 N1 O10 N2 . 4_565 136(7) no
O12 N1 O10 N2 4_565 4_565 -54(8) no
N1 N2 O11 O8 4_565 4_565 -64(14) no
N1' N2 O11 O8 4_565 4_565 -143(17) no
O9 N2 O11 O8 4_565 4_565 24(6) no
O9' N2 O11 O8 4_565 4_565 3(5) no
O13 N2 O11 O8 . 4_565 -155(5) no
O10 N2 O11 O8 4_565 4_565 -142(5) no
O10' N2 O11 O8 4_565 4_565 -160(6) no
O12 N2 O11 O8 . 4_565 18(5) no
O8' N2 O11 O8 4_565 4_565 161(6) no
N1 N2 O11 O8' 4_565 4_565 135(13) no
N1' N2 O11 O8' 4_565 4_565 56(16) no
O9 N2 O11 O8' 4_565 4_565 -137(3) no
O9' N2 O11 O8' 4_565 4_565 -158(2) no
O13 N2 O11 O8' . 4_565 44(3) no
O10 N2 O11 O8' 4_565 4_565 57(3) no
O10' N2 O11 O8' 4_565 4_565 39(2) no
O12 N2 O11 O8' . 4_565 -143(2) no
O8 N2 O11 O8' 4_565 4_565 -161(6) no
N1 N2 O11 N1' 4_565 4_565 79(19) no
O9 N2 O11 N1' 4_565 4_565 166(17) no
O9' N2 O11 N1' 4_565 4_565 146(16) no
O13 N2 O11 N1' . 4_565 -12(14) no
O10 N2 O11 N1' 4_565 4_565 1(15) no
O10' N2 O11 N1' 4_565 4_565 -18(15) no
O12 N2 O11 N1' . 4_565 161(17) no
O8 N2 O11 N1' 4_565 4_565 143(17) no
O8' N2 O11 N1' 4_565 4_565 -56(16) no
N1' N2 O11 N1 4_565 4_565 -79(19) no
O9 N2 O11 N1 4_565 4_565 88(13) no
O9' N2 O11 N1 4_565 4_565 67(13) no
O13 N2 O11 N1 . 4_565 -91(13) no
O10 N2 O11 N1 4_565 4_565 -78(12) no
O10' N2 O11 N1 4_565 4_565 -96(13) no
O12 N2 O11 N1 . 4_565 82(13) no
O8 N2 O11 N1 4_565 4_565 64(14) no
O8' N2 O11 N1 4_565 4_565 -135(13) no
N1 N2 O11 O9' 4_565 4_565 -67(13) no
N1' N2 O11 O9' 4_565 4_565 -146(16) no
O9 N2 O11 O9' 4_565 4_565 21(2) no
O13 N2 O11 O9' . 4_565 -158(3) no
O10 N2 O11 O9' 4_565 4_565 -145(3) no
O10' N2 O11 O9' 4_565 4_565 -163(2) no
O12 N2 O11 O9' . 4_565 14.9(12) no
O8 N2 O11 O9' 4_565 4_565 -3(5) no
O8' N2 O11 O9' 4_565 4_565 158(2) no
N1 N2 O11 Ni1 4_565 . -86(13) no
N1' N2 O11 Ni1 4_565 . -165(16) no
O9 N2 O11 Ni1 4_565 . 1(3) no
O9' N2 O11 Ni1 4_565 . -19.4(14) no
O13 N2 O11 Ni1 . . -177.7(18) no
O10 N2 O11 Ni1 4_565 . -164(2) no
O10' N2 O11 Ni1 4_565 . 177.2(19) no
O12 N2 O11 Ni1 . . -4.5(14) no
O8 N2 O11 Ni1 4_565 . -22(5) no
O8' N2 O11 Ni1 4_565 . 139(2) no
Ni1 Ni1 O11 O8 4_565 4_565 149(8) no
O9' Ni1 O11 O8 4_565 4_565 -80(10) no
O9' Ni1 O11 O8 . 4_565 -88(11) no
O7 Ni1 O11 O8 . 4_565 -6(10) no
O6 Ni1 O11 O8 . 4_565 177(10) no
N3 Ni1 O11 O8 . 4_565 88(10) no
O8 Ni1 O11 O8 . 4_565 114(14) no
O7 Ni1 O11 O8 4_565 4_565 -5(11) no
O12 Ni1 O11 O8 . 4_565 -95(10) no
O12 Ni1 O11 O8 4_565 4_565 -101(10) no
Ni1 Ni1 O11 O8' 4_565 4_565 4(7) no
O9' Ni1 O11 O8' 4_565 4_565 134(3) no
O8 Ni1 O11 O8' 4_565 4_565 -145(12) no
O9' Ni1 O11 O8' . 4_565 127(2) no
O7 Ni1 O11 O8' . 4_565 -151(2) no
O6 Ni1 O11 O8' . 4_565 32(2) no
N3 Ni1 O11 O8' . 4_565 -57(2) no
O8 Ni1 O11 O8' . 4_565 -32(7) no
O7 Ni1 O11 O8' 4_565 4_565 -151(2) no
O12 Ni1 O11 O8' . 4_565 119(2) no
O12 Ni1 O11 O8' 4_565 4_565 114(2) no
Ni1 Ni1 O11 N1' 4_565 4_565 -116(5) no
O9' Ni1 O11 N1' 4_565 4_565 15(3) no
O8 Ni1 O11 N1' 4_565 4_565 95(11) no
O9' Ni1 O11 N1' . 4_565 7(3) no
O7 Ni1 O11 N1' . 4_565 89(3) no
O6 Ni1 O11 N1' . 4_565 -88(3) no
N3 Ni1 O11 N1' . 4_565 -177(3) no
O8 Ni1 O11 N1' . 4_565 -151(8) no
O7 Ni1 O11 N1' 4_565 4_565 89(3) no
O12 Ni1 O11 N1' . 4_565 0(3) no
O12 Ni1 O11 N1' 4_565 4_565 -6(3) no
Ni1 Ni1 O11 N1 4_565 4_565 -121(4) no
O9' Ni1 O11 N1 4_565 4_565 9.9(13) no
O8 Ni1 O11 N1 4_565 4_565 90(10) no
O9' Ni1 O11 N1 . 4_565 2.0(17) no
O7 Ni1 O11 N1 . 4_565 84.0(11) no
O6 Ni1 O11 N1 . 4_565 -92.5(11) no
N3 Ni1 O11 N1 . 4_565 178.1(11) no
O8 Ni1 O11 N1 . 4_565 -156(7) no
O7 Ni1 O11 N1 4_565 4_565 84.5(11) no
O12 Ni1 O11 N1 . 4_565 -5.0(10) no
O12 Ni1 O11 N1 4_565 4_565 -10.5(14) no
Ni1 Ni1 O11 N2 4_565 . -113(4) no
O9' Ni1 O11 N2 4_565 . 17.9(14) no
O8 Ni1 O11 N2 4_565 . 98(11) no
O9' Ni1 O11 N2 . . 9.9(16) no
O7 Ni1 O11 N2 . . 92.0(10) no
O6 Ni1 O11 N2 . . -84.6(9) no
N3 Ni1 O11 N2 . . -173.9(9) no
O8 Ni1 O11 N2 . . -148(7) no
O7 Ni1 O11 N2 4_565 . 92.5(10) no
O12 Ni1 O11 N2 . . 2.9(9) no
O12 Ni1 O11 N2 4_565 . -2.6(12) no
Ni1 Ni1 O11 O9' 4_565 4_565 -131(5) no
O8 Ni1 O11 O9' 4_565 4_565 80(10) no
O9' Ni1 O11 O9' . 4_565 -7.9(10) no
O7 Ni1 O11 O9' . 4_565 74.1(13) no
O6 Ni1 O11 O9' . 4_565 -102.4(13) no
N3 Ni1 O11 O9' . 4_565 168.2(13) no
O8 Ni1 O11 O9' . 4_565 -166(7) no
O7 Ni1 O11 O9' 4_565 4_565 74.6(13) no
O12 Ni1 O11 O9' . 4_565 -15.0(12) no
O12 Ni1 O11 O9' 4_565 4_565 -20.4(14) no
N1 N2 O12 O9 4_565 4_565 -141(9) no
N1' N2 O12 O9 4_565 4_565 -179(10) no
O9' N2 O12 O9 4_565 4_565 -163(3) no
O13 N2 O12 O9 . 4_565 -15(3) no
O10 N2 O12 O9 4_565 4_565 -42(5) no
O10' N2 O12 O9 4_565 4_565 -12(6) no
O11 N2 O12 O9 . 4_565 172(3) no
O8 N2 O12 O9 4_565 4_565 177(3) no
O8' N2 O12 O9 4_565 4_565 151(3) no
N1 N2 O12 O9' 4_565 4_565 22(8) no
N1' N2 O12 O9' 4_565 4_565 -16(9) no
O9 N2 O12 O9' 4_565 4_565 163(3) no
O13 N2 O12 O9' . 4_565 149(3) no
O10 N2 O12 O9' 4_565 4_565 122(5) no
O10' N2 O12 O9' 4_565 4_565 151(5) no
O11 N2 O12 O9' . 4_565 -24.9(18) no
O8 N2 O12 O9' 4_565 4_565 -19.5(19) no
O8' N2 O12 O9' 4_565 4_565 -46(2) no
N1' N2 O12 N1 4_565 4_565 -38(11) no
O9 N2 O12 N1 4_565 4_565 141(9) no
O9' N2 O12 N1 4_565 4_565 -22(8) no
O13 N2 O12 N1 . 4_565 127(8) no
O10 N2 O12 N1 4_565 4_565 100(9) no
O10' N2 O12 N1 4_565 4_565 129(10) no
O11 N2 O12 N1 . 4_565 -47(8) no
O8 N2 O12 N1 4_565 4_565 -41(8) no
O8' N2 O12 N1 4_565 4_565 -68(8) no
N1 N2 O12 N1' 4_565 4_565 38(11) no
O9 N2 O12 N1' 4_565 4_565 179(10) no
O9' N2 O12 N1' 4_565 4_565 16(9) no
O13 N2 O12 N1' . 4_565 164(11) no
O10 N2 O12 N1' 4_565 4_565 137(12) no
O10' N2 O12 N1' 4_565 4_565 167(13) no
O11 N2 O12 N1' . 4_565 -9(8) no
O8 N2 O12 N1' 4_565 4_565 -4(9) no
O8' N2 O12 N1' 4_565 4_565 -30(8) no
N1 N2 O12 Ni1 4_565 . 51(8) no
N1' N2 O12 Ni1 4_565 . 13(9) no
O9 N2 O12 Ni1 4_565 . -168(3) no
O9' N2 O12 Ni1 4_565 . 29.2(15) no
O13 N2 O12 Ni1 . . 177.8(18) no
O10 N2 O12 Ni1 4_565 . 151(4) no
O10' N2 O12 Ni1 4_565 . -180(5) no
O11 N2 O12 Ni1 . . 4.3(13) no
O8 N2 O12 Ni1 4_565 . 9.7(14) no
O8' N2 O12 Ni1 4_565 . -16.8(19) no
N1 N2 O12 Ni1 4_565 4_565 52(8) no
N1' N2 O12 Ni1 4_565 4_565 14(9) no
O9 N2 O12 Ni1 4_565 4_565 -167(3) no
O9' N2 O12 Ni1 4_565 4_565 30.2(15) no
O13 N2 O12 Ni1 . 4_565 178.8(17) no
O10 N2 O12 Ni1 4_565 4_565 152(4) no
O10' N2 O12 Ni1 4_565 4_565 -179(5) no
O11 N2 O12 Ni1 . 4_565 5.3(14) no
O8 N2 O12 Ni1 4_565 4_565 10.7(15) no
O8' N2 O12 Ni1 4_565 4_565 -16(2) no
Ni1 Ni1 O12 O9 4_565 4_565 151(5) no
O9' Ni1 O12 O9 4_565 4_565 -62(5) no
O8 Ni1 O12 O9 4_565 4_565 -32(5) no
O9' Ni1 O12 O9 . 4_565 159(5) no
O7 Ni1 O12 O9 . 4_565 -116(5) no
O6 Ni1 O12 O9 . 4_565 68(5) no
N3 Ni1 O12 O9 . 4_565 -18(5) no
O8 Ni1 O12 O9 . 4_565 153(5) no
O7 Ni1 O12 O9 4_565 4_565 -130(5) no
O11 Ni1 O12 O9 . 4_565 -25(5) no
O12 Ni1 O12 O9 4_565 4_565 151(5) no
Ni1 Ni1 O12 O9' 4_565 4_565 -147.2(17) no
O8 Ni1 O12 O9' 4_565 4_565 30.6(19) no
O9' Ni1 O12 O9' . 4_565 -139(2) no
O7 Ni1 O12 O9' . 4_565 -54.2(18) no
O6 Ni1 O12 O9' . 4_565 129.9(18) no
N3 Ni1 O12 O9' . 4_565 44(2) no
O8 Ni1 O12 O9' . 4_565 -145(2) no
O7 Ni1 O12 O9' 4_565 4_565 -67.7(18) no
O11 Ni1 O12 O9' . 4_565 37.1(17) no
O12 Ni1 O12 O9' 4_565 4_565 -147.2(17) no
Ni1 Ni1 O12 N2 4_565 . 172.8(9) no
O9' Ni1 O12 N2 4_565 . -40.0(18) no
O8 Ni1 O12 N2 4_565 . -9.4(14) no
O9' Ni1 O12 N2 . . -179.0(10) no
O7 Ni1 O12 N2 . . -94.1(10) no
O6 Ni1 O12 N2 . . 89.9(9) no
N3 Ni1 O12 N2 . . 4.0(12) no
O8 Ni1 O12 N2 . . 174.7(12) no
O7 Ni1 O12 N2 4_565 . -107.7(10) no
O11 Ni1 O12 N2 . . -2.9(9) no
O12 Ni1 O12 N2 4_565 . 172.8(9) no
Ni1 Ni1 O12 N1 4_565 4_565 -179.9(7) no
O9' Ni1 O12 N1 4_565 4_565 -32.7(17) no
O8 Ni1 O12 N1 4_565 4_565 -2.1(10) no
O9' Ni1 O12 N1 . 4_565 -171.7(9) no
O7 Ni1 O12 N1 . 4_565 -86.9(8) no
O6 Ni1 O12 N1 . 4_565 97.2(8) no
N3 Ni1 O12 N1 . 4_565 11.2(11) no
O8 Ni1 O12 N1 . 4_565 -178.0(13) no
O7 Ni1 O12 N1 4_565 4_565 -100.4(8) no
O11 Ni1 O12 N1 . 4_565 4.4(9) no
O12 Ni1 O12 N1 4_565 4_565 -179.9(7) no
Ni1 Ni1 O12 N1' 4_565 4_565 175.9(15) no
O9' Ni1 O12 N1' 4_565 4_565 -37(2) no
O8 Ni1 O12 N1' 4_565 4_565 -6.3(19) no
O9' Ni1 O12 N1' . 4_565 -176.0(16) no
O7 Ni1 O12 N1' . 4_565 -91.1(16) no
O6 Ni1 O12 N1' . 4_565 93.0(16) no
N3 Ni1 O12 N1' . 4_565 7.0(17) no
O8 Ni1 O12 N1' . 4_565 177.8(17) no
O7 Ni1 O12 N1' 4_565 4_565 -104.7(16) no
O11 Ni1 O12 N1' . 4_565 0.2(15) no
O12 Ni1 O12 N1' 4_565 4_565 175.9(15) no
O9' Ni1 O12 Ni1 4_565 4_565 147.2(17) no
O8 Ni1 O12 Ni1 4_565 4_565 177.8(10) no
O9' Ni1 O12 Ni1 . 4_565 8.2(5) no
O7 Ni1 O12 Ni1 . 4_565 93.1(3) no
O6 Ni1 O12 Ni1 . 4_565 -82.88(18) no
N3 Ni1 O12 Ni1 . 4_565 -168.9(6) no
O8 Ni1 O12 Ni1 . 4_565 1.9(9) no
O7 Ni1 O12 Ni1 4_565 4_565 79.5(3) no
O11 Ni1 O12 Ni1 . 4_565 -175.7(4) no
O12 Ni1 O12 Ni1 4_565 4_565 0.0 no
N1 N2 O13 O10 4_565 4_565 -24(8) no
N1' N2 O13 O10 4_565 4_565 25(10) no
O9 N2 O13 O10 4_565 4_565 -150(7) no
O9' N2 O13 O10 4_565 4_565 -105(8) no
O10' N2 O13 O10 4_565 4_565 39(7) no
O12 N2 O13 O10 . 4_565 -143(7) no
O11 N2 O13 O10 . 4_565 29(7) no
O8 N2 O13 O10 4_565 4_565 17(8) no
O8' N2 O13 O10 4_565 4_565 48(7) no
N1 N2 O13 O10' 4_565 4_565 -63(9) no
N1' N2 O13 O10' 4_565 4_565 -14(8) no
O9 N2 O13 O10' 4_565 4_565 171(4) no
O9' N2 O13 O10' 4_565 4_565 -144(5) no
O10 N2 O13 O10' 4_565 4_565 -39(7) no
O12 N2 O13 O10' . 4_565 178(4) no
O11 N2 O13 O10' . 4_565 -9(5) no
O8 N2 O13 O10' 4_565 4_565 -21(5) no
O8' N2 O13 O10' 4_565 4_565 10(4) no
N1' N2 O13 N1 4_565 4_565 49(9) no
O9 N2 O13 N1 4_565 4_565 -126(9) no
O9' N2 O13 N1 4_565 4_565 -81(9) no
O10 N2 O13 N1 4_565 4_565 24(8) no
O10' N2 O13 N1 4_565 4_565 63(9) no
O12 N2 O13 N1 . 4_565 -119(9) no
O11 N2 O13 N1 . 4_565 53(8) no
O8 N2 O13 N1 4_565 4_565 42(8) no
O8' N2 O13 N1 4_565 4_565 72(8) no
N1 N2 O13 N1' 4_565 4_565 -49(9) no
O9 N2 O13 N1' 4_565 4_565 -175(8) no
O9' N2 O13 N1' 4_565 4_565 -130(10) no
O10 N2 O13 N1' 4_565 4_565 -25(10) no
O10' N2 O13 N1' 4_565 4_565 14(8) no
O12 N2 O13 N1' . 4_565 -168(8) no
O11 N2 O13 N1' . 4_565 5(6) no
O8 N2 O13 N1' 4_565 4_565 -7(6) no
O8' N2 O13 N1' 4_565 4_565 24(6) no
N1 N2 O13 O9 4_565 4_565 126(9) no
N1' N2 O13 O9 4_565 4_565 175(8) no
O9' N2 O13 O9 4_565 4_565 45(4) no
O10 N2 O13 O9 4_565 4_565 150(7) no
O10' N2 O13 O9 4_565 4_565 -171(4) no
O12 N2 O13 O9 . 4_565 6.8(15) no
O11 N2 O13 O9 . 4_565 179(3) no
O8 N2 O13 O9 4_565 4_565 167(4) no
O8' N2 O13 O9 4_565 4_565 -162(2) no
C11 C12 N3 Ni1 . . 20.0(6) no
C11 C12 N3 Ni1 . 4_565 -20.0(6) no
Ni1 Ni1 N3 C12 4_565 . -109.4(5) no
O9' Ni1 N3 C12 4_565 . 79.7(11) no
O8 Ni1 N3 C12 4_565 . 72.8(10) no
O9' Ni1 N3 C12 . . -115.4(8) no
O7 Ni1 N3 C12 . . 158.2(5) no
O6 Ni1 N3 C12 . . -24.6(6) no
O8 Ni1 N3 C12 . . -111.1(9) no
O7 Ni1 N3 C12 4_565 . 174.2(5) no
O11 Ni1 N3 C12 . . 67.1(6) no
O12 Ni1 N3 C12 . . 61.2(8) no
O12 Ni1 N3 C12 4_565 . -103.9(6) no
O9' Ni1 N3 Ni1 4_565 4_565 -170.9(9) no
O8 Ni1 N3 Ni1 4_565 4_565 -177.9(9) no
O9' Ni1 N3 Ni1 . 4_565 -6.0(6) no
O7 Ni1 N3 Ni1 . 4_565 -92.4(3) no
O6 Ni1 N3 Ni1 . 4_565 84.72(11) no
O8 Ni1 N3 Ni1 . 4_565 -1.8(7) no
O7 Ni1 N3 Ni1 4_565 4_565 -76.5(2) no
O11 Ni1 N3 Ni1 . 4_565 176.5(4) no
O12 Ni1 N3 Ni1 . 4_565 170.6(5) no
O12 Ni1 N3 Ni1 4_565 4_565 5.5(3) no
