#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:25:00 +0300 (Mon, 04 May 2020) $
#$Revision: 251429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/75/4517559.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4517559
loop_
_publ_author_name
'Spektor, Kristina'
'Crichton, Wilson A.'
'Filippov, Stanislav'
'Klarbring, Johan'
'Simak, Sergei I.'
'Fischer, Andreas'
'Häussermann, Ulrich'
_publ_section_title
;
 Na-Ni-H Phase Formation at High Pressures and High Temperatures: Hydrido
 Complexes [NiH₅]³⁻Versus the Perovskite
 NaNiH₃.
;
_journal_issue                   15
_journal_name_full               'ACS omega'
_journal_page_first              8730
_journal_page_last               8743
_journal_paper_doi               10.1021/acsomega.0c00239
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'H5 Na3 Ni'
_chemical_formula_weight         132.7
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3575(13)
_cell_length_b                   6.7932(15)
_cell_length_c                   7.2231(12)
_cell_measurement_temperature    300
_cell_volume                     361.02(12)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
'DT X-Scan series1 linear pixilated detector at ID06-LVP, ESRF'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.22542
_exptl_absorpt_coefficient_mu    0.233
_exptl_crystal_density_diffrn    2.4415
_exptl_crystal_F_000             264
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        10.649
_pd_meas_2theta_range_min        2.172
_pd_meas_number_of_points        1744
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        9.953
_pd_proc_2theta_range_min        2.371
_pd_proc_ls_background_function  'Manual background'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1092
_pd_proc_ls_prof_wR_expected     0.0306
_pd_proc_ls_prof_wR_factor       0.1435
_refine_ls_goodness_of_fit_all   4.70
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    1
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.0351
_refine_ls_shift/su_mean         0.0172
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1015
_refine_ls_wR_factor_gt          0.1013
_cod_data_source_file            ao0c00239_si_005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4517557--4517561.cif.
;
_cod_original_formula_sum        'H5 Na3 Ni1'
_cod_database_code               4517559
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x,y,-z+1/2
4 x,-y,-z
5 -x,-y,-z
6 x,y,-z+1/2
7 x,-y,z+1/2
8 -x,y,z
9 x+1/2,y+1/2,z
10 -x+1/2,-y+1/2,z+1/2
11 -x+1/2,y+1/2,-z+1/2
12 x+1/2,-y+1/2,-z
13 -x+1/2,-y+1/2,-z
14 x+1/2,y+1/2,-z+1/2
15 x+1/2,-y+1/2,z+1/2
16 -x+1/2,y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.208(2) 0 0 Uiso 0.046(6) 8 1 d . . .
Na2 Na 0 0.675(3) 0.25 Uiso 0.046(6) 4 1 d . . .
Ni1 Ni 0 0.2391(16) 0.25 Uiso 0.013(3) 4 1 d . . .
H1 H 0 0.69735 0.5453 Uiso 0.038 8 1 d . . .
H2 H 0.2075 0.27691 0.25 Uiso 0.038 8 1 d . . .
H3 H 0 0.00196 0.25 Uiso 0.038 4 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na -0.0023 0.0021 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ni 0.0686 0.1261 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Na1 Na1 Na1 5_555 . 13_545 100.3(4) ?
Na1 Na1 Na1 5_555 . 13_555 100.3(4) ?
Na1 Na1 Na1 5_555 . 6_554 90.0(4) ?
Na1 Na1 Na1 5_555 . 6_555 90.0(4) ?
Na1 Na1 Na2 5_555 . 1_545 61.8(3) ?
Na1 Na1 Na2 5_555 . 9_545 134.8(3) ?
Na1 Na1 Na2 5_555 . 2_564 61.8(3) ?
Na1 Na1 Na2 5_555 . 10_554 134.8(3) ?
Na1 Na1 Ni1 5_555 . . 57.8(3) ?
Na1 Na1 Ni1 5_555 . 2_554 57.8(3) ?
Na1 Na1 H2 5_555 . 10_554 104.8 ?
Na1 Na1 H2 5_555 . 11_545 104.8 ?
Na1 Na1 H3 5_555 . . 49.7 ?
Na1 Na1 H3 5_555 . 2_554 49.7 ?
Na1 Na1 Na1 13_545 . 13_555 159.4(7) ?
Na1 Na1 Na1 13_545 . 6_554 90.00(7) ?
Na1 Na1 Na1 13_545 . 6_555 90.00(7) ?
Na1 Na1 Na2 13_545 . 1_545 54.1(4) ?
Na1 Na1 Na2 13_545 . 9_545 104.9(6) ?
Na1 Na1 Na2 13_545 . 2_564 139.1(4) ?
Na1 Na1 Na2 13_545 . 10_554 59.4(5) ?
Na1 Na1 Ni1 13_545 . . 130.7(3) ?
Na1 Na1 Ni1 13_545 . 2_554 62.5(3) ?
Na1 Na1 H2 13_545 . 10_554 124.5 ?
Na1 Na1 H2 13_545 . 11_545 48.92 ?
Na1 Na1 H3 13_545 . . 96.9 ?
Na1 Na1 H3 13_545 . 2_554 96.3 ?
Na1 Na1 Na1 13_555 . 6_554 90.00(7) ?
Na1 Na1 Na1 13_555 . 6_555 90.00(7) ?
Na1 Na1 Na2 13_555 . 1_545 139.1(4) ?
Na1 Na1 Na2 13_555 . 9_545 59.4(5) ?
Na1 Na1 Na2 13_555 . 2_564 54.1(4) ?
Na1 Na1 Na2 13_555 . 10_554 104.9(6) ?
Na1 Na1 Ni1 13_555 . . 62.5(3) ?
Na1 Na1 Ni1 13_555 . 2_554 130.7(3) ?
Na1 Na1 H2 13_555 . 10_554 48.92 ?
Na1 Na1 H2 13_555 . 11_545 124.5 ?
Na1 Na1 H3 13_555 . . 96.3 ?
Na1 Na1 H3 13_555 . 2_554 96.9 ?
Na1 Na1 Na1 6_554 . 6_555 180.0(5) ?
Na1 Na1 Na2 6_554 . 1_545 123.9(4) ?
Na1 Na1 Na2 6_554 . 9_545 126.4(5) ?
Na1 Na1 Na2 6_554 . 2_564 56.1(3) ?
Na1 Na1 Na2 6_554 . 10_554 53.6(3) ?
Na1 Na1 Ni1 6_554 . . 129.0(4) ?
Na1 Na1 Ni1 6_554 . 2_554 51.0(2) ?
Na1 Na1 H2 6_554 . 10_554 42.21 ?
Na1 Na1 H2 6_554 . 11_545 137.8 ?
Na1 Na1 H3 6_554 . . 139.7 ?
Na1 Na1 H3 6_554 . 2_554 40.3 ?
Na1 Na1 Na2 6_555 . 1_545 56.1(3) ?
Na1 Na1 Na2 6_555 . 9_545 53.6(3) ?
Na1 Na1 Na2 6_555 . 2_564 123.9(4) ?
Na1 Na1 Na2 6_555 . 10_554 126.4(5) ?
Na1 Na1 Ni1 6_555 . . 51.0(2) ?
Na1 Na1 Ni1 6_555 . 2_554 129.0(4) ?
Na1 Na1 H2 6_555 . 10_554 137.8 ?
Na1 Na1 H2 6_555 . 11_545 42.21 ?
Na1 Na1 H3 6_555 . . 40.3 ?
Na1 Na1 H3 6_555 . 2_554 139.7 ?
Na2 Na1 Na2 1_545 . 9_545 105.6(3) ?
Na2 Na1 Na2 1_545 . 2_564 123.6(6) ?
Na2 Na1 Na2 1_545 . 10_554 113.5(5) ?
Na2 Na1 Ni1 1_545 . . 77.5(4) ?
Na2 Na1 Ni1 1_545 . 2_554 73.3(3) ?
Na2 Na1 H2 1_545 . 10_554 163.3 ?
Na2 Na1 H2 1_545 . 11_545 44.21 ?
Na2 Na1 H3 1_545 . . 43.3 ?
Na2 Na1 H3 1_545 . 2_554 96.6 ?
Na2 Na1 Na2 9_545 . 2_564 113.5(5) ?
Na2 Na1 Na2 9_545 . 10_554 90.4(5) ?
Na2 Na1 Ni1 9_545 . . 77.4(2) ?
Na2 Na1 Ni1 9_545 . 2_554 165.7(6) ?
Na2 Na1 H2 9_545 . 10_554 91.0 ?
Na2 Na1 H2 9_545 . 11_545 67.9 ?
Na2 Na1 H3 9_545 . . 90.09 ?
Na2 Na1 H3 9_545 . 2_554 155.5 ?
Na2 Na1 Na2 2_564 . 10_554 105.6(3) ?
Na2 Na1 Ni1 2_564 . . 73.3(3) ?
Na2 Na1 Ni1 2_564 . 2_554 77.5(4) ?
Na2 Na1 H2 2_564 . 10_554 44.21 ?
Na2 Na1 H2 2_564 . 11_545 163.3 ?
Na2 Na1 H3 2_564 . . 96.6 ?
Na2 Na1 H3 2_564 . 2_554 43.3 ?
Na2 Na1 Ni1 10_554 . . 165.7(6) ?
Na2 Na1 Ni1 10_554 . 2_554 77.4(2) ?
Na2 Na1 H2 10_554 . 10_554 67.9 ?
Na2 Na1 H2 10_554 . 11_545 91.0 ?
Na2 Na1 H3 10_554 . . 155.5 ?
Na2 Na1 H3 10_554 . 2_554 90.09 ?
Ni1 Na1 Ni1 . . 2_554 115.5(6) ?
Ni1 Na1 H2 . . 10_554 104.5 ?
Ni1 Na1 H2 . . 11_545 91.24 ?
Ni1 Na1 H3 . . . 34.1 ?
Ni1 Na1 H3 . . 2_554 97.9 ?
Ni1 Na1 H2 2_554 . 10_554 91.24 ?
Ni1 Na1 H2 2_554 . 11_545 104.5 ?
Ni1 Na1 H3 2_554 . . 97.9 ?
Ni1 Na1 H3 2_554 . 2_554 34.1 ?
H2 Na1 H2 10_554 . 11_545 150.5 ?
H2 Na1 H3 10_554 . . 136.6 ?
H2 Na1 H3 10_554 . 2_554 66.62 ?
H2 Na1 H3 11_545 . . 66.62 ?
H2 Na1 H3 11_545 . 2_554 136.6 ?
H3 Na1 H3 . . 2_554 99.4 ?
Na1 Na2 Na1 1_565 . 9_455 105.6(3) ?
Na1 Na2 Na1 1_565 . 2_565 94.0(6) ?
Na1 Na2 Na1 1_565 . 10_555 105.3(4) ?
Na1 Na2 Na1 1_565 . 5_565 56.4(5) ?
Na1 Na2 Na1 1_565 . 13_555 66.5(2) ?
Na1 Na2 Na1 1_565 . 6_565 67.8(4) ?
Na1 Na2 Na1 1_565 . 14_455 158.4(7) ?
Na1 Na2 Ni1 1_565 . . 133.0(3) ?
Na1 Na2 H1 1_565 . . 120.5 ?
Na1 Na2 H1 1_565 . 3_555 52.8 ?
Na1 Na2 H2 1_565 . 9_455 103.9 ?
Na1 Na2 H2 1_565 . 11_555 48.7 ?
Na1 Na2 H3 1_565 . 1_565 47.0 ?
Na1 Na2 Na1 9_455 . 2_565 105.3(4) ?
Na1 Na2 Na1 9_455 . 10_555 134.1(8) ?
Na1 Na2 Na1 9_455 . 5_565 66.5(2) ?
Na1 Na2 Na1 9_455 . 13_555 89.6(5) ?
Na1 Na2 Na1 9_455 . 6_565 158.4(7) ?
Na1 Na2 Na1 9_455 . 14_455 72.7(3) ?
Na1 Na2 Ni1 9_455 . . 67.1(4) ?
Na1 Na2 H1 9_455 . . 128.3 ?
Na1 Na2 H1 9_455 . 3_555 55.7 ?
Na1 Na2 H2 9_455 . 9_455 56.5 ?
Na1 Na2 H2 9_455 . 11_555 142.2 ?
Na1 Na2 H3 9_455 . 1_565 112.9 ?
Na1 Na2 Na1 2_565 . 10_555 105.6(3) ?
Na1 Na2 Na1 2_565 . 5_565 67.8(4) ?
Na1 Na2 Na1 2_565 . 13_555 158.4(7) ?
Na1 Na2 Na1 2_565 . 6_565 56.4(5) ?
Na1 Na2 Na1 2_565 . 14_455 66.5(2) ?
Na1 Na2 Ni1 2_565 . . 133.0(3) ?
Na1 Na2 H1 2_565 . . 52.8 ?
Na1 Na2 H1 2_565 . 3_555 120.5 ?
Na1 Na2 H2 2_565 . 9_455 48.7 ?
Na1 Na2 H2 2_565 . 11_555 103.9 ?
Na1 Na2 H3 2_565 . 1_565 47.0 ?
Na1 Na2 Na1 10_555 . 5_565 158.4(7) ?
Na1 Na2 Na1 10_555 . 13_555 72.7(3) ?
Na1 Na2 Na1 10_555 . 6_565 66.5(2) ?
Na1 Na2 Na1 10_555 . 14_455 89.6(5) ?
Na1 Na2 Ni1 10_555 . . 67.1(4) ?
Na1 Na2 H1 10_555 . . 55.7 ?
Na1 Na2 H1 10_555 . 3_555 128.3 ?
Na1 Na2 H2 10_555 . 9_455 142.2 ?
Na1 Na2 H2 10_555 . 11_555 56.5 ?
Na1 Na2 H3 10_555 . 1_565 112.9 ?
Na1 Na2 Na1 5_565 . 13_555 105.6(3) ?
Na1 Na2 Na1 5_565 . 6_565 94.0(6) ?
Na1 Na2 Na1 5_565 . 14_455 105.3(4) ?
Na1 Na2 Ni1 5_565 . . 133.0(3) ?
Na1 Na2 H1 5_565 . . 120.5 ?
Na1 Na2 H1 5_565 . 3_555 52.8 ?
Na1 Na2 H2 5_565 . 9_455 48.7 ?
Na1 Na2 H2 5_565 . 11_555 103.9 ?
Na1 Na2 H3 5_565 . 1_565 47.0 ?
Na1 Na2 Na1 13_555 . 6_565 105.3(4) ?
Na1 Na2 Na1 13_555 . 14_455 134.1(8) ?
Na1 Na2 Ni1 13_555 . . 67.1(4) ?
Na1 Na2 H1 13_555 . . 128.3 ?
Na1 Na2 H1 13_555 . 3_555 55.7 ?
Na1 Na2 H2 13_555 . 9_455 142.2 ?
Na1 Na2 H2 13_555 . 11_555 56.5 ?
Na1 Na2 H3 13_555 . 1_565 112.9 ?
Na1 Na2 Na1 6_565 . 14_455 105.6(3) ?
Na1 Na2 Ni1 6_565 . . 133.0(3) ?
Na1 Na2 H1 6_565 . . 52.8 ?
Na1 Na2 H1 6_565 . 3_555 120.5 ?
Na1 Na2 H2 6_565 . 9_455 103.9 ?
Na1 Na2 H2 6_565 . 11_555 48.7 ?
Na1 Na2 H3 6_565 . 1_565 47.0 ?
Na1 Na2 Ni1 14_455 . . 67.1(4) ?
Na1 Na2 H1 14_455 . . 55.7 ?
Na1 Na2 H1 14_455 . 3_555 128.3 ?
Na1 Na2 H2 14_455 . 9_455 56.5 ?
Na1 Na2 H2 14_455 . 11_555 142.2 ?
Na1 Na2 H3 14_455 . 1_565 112.9 ?
Ni1 Na2 H1 . . . 94.1 ?
Ni1 Na2 H1 . . 3_555 94.1 ?
Ni1 Na2 H2 . . 9_455 107.9 ?
Ni1 Na2 H2 . . 11_555 107.9 ?
Ni1 Na2 H3 . . 1_565 180.0 ?
H1 Na2 H1 . . 3_555 171.8 ?
H1 Na2 H2 . . 9_455 88.7 ?
H1 Na2 H2 . . 11_555 88.7 ?
H1 Na2 H3 . . 1_565 85.9 ?
H1 Na2 H2 3_555 . 9_455 88.7 ?
H1 Na2 H2 3_555 . 11_555 88.7 ?
H1 Na2 H3 3_555 . 1_565 85.9 ?
H2 Na2 H2 9_455 . 11_555 144.3 ?
H2 Na2 H3 9_455 . 1_565 72.1 ?
H2 Na2 H3 11_555 . 1_565 72.1 ?
Na1 Ni1 Na1 . . 2_555 111.1(4) ?
Na1 Ni1 Na1 . . 5_555 64.5(4) ?
Na1 Ni1 Na1 . . 6_555 77.9(3) ?
Na1 Ni1 Na2 . . . 124.5(2) ?
Na1 Ni1 H1 . . 2_564 63.6 ?
Na1 Ni1 H1 . . 4_566 139.7 ?
Na1 Ni1 H2 . . . 64.4 ?
Na1 Ni1 H2 . . 3_555 128.3 ?
Na1 Ni1 H3 . . . 55.5 ?
Na1 Ni1 Na1 2_555 . 5_555 77.9(3) ?
Na1 Ni1 Na1 2_555 . 6_555 64.5(4) ?
Na1 Ni1 Na2 2_555 . . 124.5(2) ?
Na1 Ni1 H1 2_555 . 2_564 139.7 ?
Na1 Ni1 H1 2_555 . 4_566 63.6 ?
Na1 Ni1 H2 2_555 . . 128.3 ?
Na1 Ni1 H2 2_555 . 3_555 64.4 ?
Na1 Ni1 H3 2_555 . . 55.5 ?
Na1 Ni1 Na1 5_555 . 6_555 111.1(4) ?
Na1 Ni1 Na2 5_555 . . 124.5(2) ?
Na1 Ni1 H1 5_555 . 2_564 63.6 ?
Na1 Ni1 H1 5_555 . 4_566 139.7 ?
Na1 Ni1 H2 5_555 . . 128.3 ?
Na1 Ni1 H2 5_555 . 3_555 64.4 ?
Na1 Ni1 H3 5_555 . . 55.5 ?
Na1 Ni1 Na2 6_555 . . 124.5(2) ?
Na1 Ni1 H1 6_555 . 2_564 139.7 ?
Na1 Ni1 H1 6_555 . 4_566 63.6 ?
Na1 Ni1 H2 6_555 . . 64.4 ?
Na1 Ni1 H2 6_555 . 3_555 128.3 ?
Na1 Ni1 H3 6_555 . . 55.5 ?
Na2 Ni1 H1 . . 2_564 73.7 ?
Na2 Ni1 H1 . . 4_566 73.7 ?
Na2 Ni1 H2 . . . 80.5 ?
Na2 Ni1 H2 . . 3_555 80.5 ?
Na2 Ni1 H3 . . . 180.0 ?
H1 Ni1 H1 2_564 . 4_566 147.5 ?
H1 Ni1 H2 2_564 . . 87.34 ?
H1 Ni1 H2 2_564 . 3_555 87.34 ?
H1 Ni1 H3 2_564 . . 106.3 ?
H1 Ni1 H2 4_566 . . 87.34 ?
H1 Ni1 H2 4_566 . 3_555 87.34 ?
H1 Ni1 H3 4_566 . . 106.3 ?
H2 Ni1 H2 . . 3_555 160.9 ?
H2 Ni1 H3 . . . 99.5 ?
H2 Ni1 H3 3_555 . . 99.5 ?
Na2 H1 Ni1 . . 2_565 167.8 ?
Na1 H2 Na1 10_555 . 13_555 95.59 ?
Na1 H2 Na2 10_555 . 9_545 87.0 ?
Na1 H2 Ni1 10_555 . . 110.7 ?
Na1 H2 Na2 13_555 . 9_545 87.0 ?
Na1 H2 Ni1 13_555 . . 110.7 ?
Na2 H2 Ni1 9_545 . . 152.6 ?
Na1 H3 Na1 . . 2_555 179.356 ?
Na1 H3 Na1 . . 5_555 80.6 ?
Na1 H3 Na1 . . 6_555 99.4 ?
Na1 H3 Na2 . . 1_545 89.6778 ?
Na1 H3 Ni1 . . . 90.3222 ?
Na1 H3 Na1 2_555 . 5_555 99.4 ?
Na1 H3 Na1 2_555 . 6_555 80.6 ?
Na1 H3 Na2 2_555 . 1_545 89.6778 ?
Na1 H3 Ni1 2_555 . . 90.3222 ?
Na1 H3 Na1 5_555 . 6_555 179.356 ?
Na1 H3 Na2 5_555 . 1_545 89.6778 ?
Na1 H3 Ni1 5_555 . . 90.3222 ?
Na1 H3 Na2 6_555 . 1_545 89.6778 ?
Na1 H3 Ni1 6_555 . . 90.3222 ?
Na2 H3 Ni1 1_545 . . 180.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 Na1 . 5_555 3.06(2) ?
Na1 Na1 . 13_545 3.452(5) ?
Na1 Na1 . 13_555 3.452(5) ?
Na1 Na1 . 6_554 3.6116(12) ?
Na1 Na1 . 6_555 3.6116(12) ?
Na1 Na2 . 1_545 3.238(18) ?
Na1 Na2 . 9_545 3.047(15) ?
Na1 Na2 . 2_564 3.238(18) ?
Na1 Na2 . 10_554 3.047(15) ?
Na1 Ni1 . . 2.871(11) ?
Na1 Ni1 . 2_554 2.871(11) ?
Na1 H2 . 10_554 2.438 ?
Na1 H2 . 11_545 2.438 ?
Na1 H3 . . 2.368 ?
Na1 H3 . 2_554 2.368 ?
Na2 Ni1 . . 2.96(3) ?
Na2 H1 . . 2.1385 ?
Na2 H1 . 3_555 2.1385 ?
Na2 H2 . 9_455 2.261 ?
Na2 H2 . 11_555 2.261 ?
Na2 H3 . 1_565 2.22 ?
Ni1 H1 . 2_564 1.540 ?
Ni1 H1 . 4_566 1.540 ?
Ni1 H2 . . 1.5481 ?
Ni1 H2 . 3_555 1.5481 ?
Ni1 H3 . . 1.611 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_pd_proc_point_id
_pd_proc_2theta_corrected
_pd_proc_intensity_net
_pd_calc_intensity_net
_pd_proc_ls_weight
1 2.3710 494.03 482.00 22.23
2 2.3759 492.95 484.99 22.20
3 2.3807 505.43 487.98 22.48
4 2.3856 501.36 490.97 22.39
5 2.3905 486.24 493.97 22.05
6 2.3953 458.55 496.96 21.41
7 2.4002 496.40 499.96 22.28
8 2.4051 508.68 502.95 22.55
9 2.4099 507.30 505.95 22.52
10 2.4148 504.68 508.95 22.47
11 2.4197 514.36 511.96 22.68
12 2.4245 544.24 514.96 23.33
13 2.4294 587.56 517.97 24.24
14 2.4343 517.89 520.98 22.76
15 2.4391 573.96 523.99 23.96
16 2.4440 555.87 527.01 23.58
17 2.4488 552.19 530.03 23.50
18 2.4537 547.55 533.06 23.40
19 2.4586 522.12 536.09 22.85
20 2.4634 507.81 539.13 22.53
21 2.4683 604.42 542.17 24.58
22 2.4732 579.08 545.23 24.06
23 2.4780 554.47 548.29 23.55
24 2.4829 566.12 551.36 23.79
25 2.4878 573.39 554.46 23.95
26 2.4926 566.98 557.56 23.81
27 2.4975 561.70 560.69 23.70
28 2.5023 568.61 563.84 23.85
29 2.5072 585.63 567.02 24.20
30 2.5121 609.93 570.24 24.70
31 2.5169 582.62 573.51 24.14
32 2.5218 566.15 576.84 23.79
33 2.5267 569.84 579.90 23.87
34 2.5315 599.99 583.06 24.49
35 2.5364 651.43 586.40 25.52
36 2.5412 633.14 590.03 25.16
37 2.5461 641.15 594.16 25.32
38 2.5510 632.89 599.15 25.16
39 2.5558 650.50 605.58 25.50
40 2.5607 646.30 614.15 25.42
41 2.5656 631.63 625.54 25.13
42 2.5704 631.53 640.05 25.13
43 2.5753 639.14 657.05 25.28
44 2.5802 614.95 674.35 24.80
45 2.5850 653.06 687.41 25.56
46 2.5899 630.64 691.13 25.11
47 2.5947 611.03 684.85 24.72
48 2.5996 610.79 673.21 24.71
49 2.6045 620.43 661.12 24.91
50 2.6093 619.69 651.25 24.89
51 2.6142 600.21 644.46 24.50
52 2.6191 601.68 640.59 24.53
53 2.6239 637.49 639.02 25.25
54 2.6288 640.48 639.02 25.31
55 2.6337 639.01 639.98 25.28
56 2.6385 632.49 641.51 25.15
57 2.6434 626.64 643.35 25.03
58 2.6483 641.15 645.39 25.32
59 2.6531 653.26 647.55 25.56
60 2.6580 669.41 649.79 25.87
61 2.6628 678.04 652.11 26.04
62 2.6677 664.43 654.47 25.78
63 2.6726 653.72 656.87 25.57
64 2.6774 664.00 658.10 25.77
65 2.6823 687.31 659.35 26.22
66 2.6872 681.65 660.63 26.11
67 2.6920 641.95 661.92 25.34
68 2.6969 685.06 663.23 26.17
69 2.7018 662.67 664.54 25.74
70 2.7066 646.77 665.87 25.43
71 2.7115 650.35 667.21 25.50
72 2.7163 663.18 668.56 25.75
73 2.7212 672.89 669.91 25.94
74 2.7261 690.99 671.27 26.29
75 2.7309 711.61 672.63 26.68
76 2.7358 721.86 673.99 26.87
77 2.7407 741.74 675.37 27.23
78 2.7455 758.02 676.74 27.53
79 2.7504 771.79 678.12 27.78
80 2.7552 771.35 679.49 27.77
81 2.7601 732.32 680.88 27.06
82 2.7650 802.88 682.26 28.34
83 2.7698 742.77 683.65 27.25
84 2.7747 763.16 685.03 27.63
85 2.7796 782.41 686.42 27.97
86 2.7844 793.98 687.81 28.18
87 2.7893 793.86 689.20 28.18
88 2.7942 776.63 690.59 27.87
89 2.7990 748.89 691.99 27.37
90 2.8039 776.91 693.38 27.87
91 2.8087 744.56 694.78 27.29
92 2.8136 721.69 696.17 26.86
93 2.8185 712.84 697.57 26.70
94 2.8233 726.94 698.97 26.96
95 2.8282 743.83 700.37 27.27
96 2.8331 726.92 701.10 26.96
97 2.8379 731.61 701.83 27.05
98 2.8428 709.38 702.56 26.63
99 2.8477 718.19 703.30 26.80
100 2.8525 705.11 704.03 26.55
101 2.8574 699.03 704.77 26.44
102 2.8623 708.13 715.81 26.61
103 2.8671 717.89 716.74 26.79
104 2.8720 707.30 717.86 26.60
105 2.8768 732.11 719.00 27.06
106 2.8817 695.43 720.17 26.37
107 2.8866 711.97 721.36 26.68
108 2.8914 695.14 722.57 26.37
109 2.8963 685.29 723.81 26.18
110 2.9012 703.32 725.09 26.52
111 2.9060 723.07 726.39 26.89
112 2.9109 703.57 727.73 26.52
113 2.9158 710.97 729.11 26.66
114 2.9206 711.80 730.53 26.68
115 2.9255 706.99 731.99 26.59
116 2.9303 706.08 733.51 26.57
117 2.9352 716.85 735.07 26.77
118 2.9401 733.78 736.70 27.09
119 2.9449 739.05 738.39 27.19
120 2.9498 741.54 740.15 27.23
121 2.9547 700.28 741.99 26.46
122 2.9595 737.60 744.72 27.16
123 2.9644 743.50 747.72 27.27
124 2.9692 751.63 750.84 27.42
125 2.9741 759.78 754.06 27.56
126 2.9790 754.01 757.42 27.46
127 2.9838 766.05 760.93 27.68
128 2.9887 758.05 764.60 27.53
129 2.9936 759.10 768.46 27.55
130 2.9984 771.38 772.53 27.77
131 3.0033 764.83 776.84 27.66
132 3.0082 756.67 781.42 27.51
133 3.0130 758.28 786.31 27.54
134 3.0179 761.35 791.56 27.59
135 3.0227 754.53 797.23 27.47
136 3.0276 777.38 803.37 27.88
137 3.0325 779.05 810.08 27.91
138 3.0373 796.67 817.46 28.23
139 3.0422 809.04 825.61 28.44
140 3.0471 821.93 834.70 28.67
141 3.0519 856.44 844.91 29.27
142 3.0568 928.69 856.48 30.47
143 3.0617 1009.58 869.71 31.77
144 3.0665 1093.23 884.98 33.06
145 3.0714 1141.40 902.81 33.78
146 3.0763 1162.35 923.89 34.09
147 3.0811 1135.00 949.22 33.69
148 3.0860 1085.11 980.36 32.94
149 3.0908 1057.53 1020.01 32.52
150 3.0957 1055.75 1073.23 32.49
151 3.1006 1101.66 1149.54 33.19
152 3.1054 1178.15 1265.93 34.32
153 3.1103 1345.08 1449.60 36.68
154 3.1152 1682.65 1738.02 41.02
155 3.1200 2176.09 2172.41 46.65
156 3.1249 2888.44 2782.84 53.74
157 3.1298 3931.60 3566.04 62.70
158 3.1346 5202.31 4454.28 72.13
159 3.1395 6488.61 5274.99 80.55
160 3.1443 7009.12 5742.49 83.72
161 3.1492 6843.97 5621.47 82.73
162 3.1541 6065.99 4979.69 77.88
163 3.1589 4865.78 4106.60 69.76
164 3.1638 3571.42 3249.85 59.76
165 3.1687 2593.50 2534.89 50.93
166 3.1735 1878.32 1999.86 43.34
167 3.1784 1450.57 1631.49 38.09
168 3.1832 1230.25 1393.04 35.08
169 3.1881 1083.38 1243.50 32.91
170 3.1930 988.21 1149.10 31.44
171 3.1978 920.70 1086.94 30.34
172 3.2027 873.09 1043.40 29.55
173 3.2076 903.52 1011.01 30.06
174 3.2124 889.52 985.88 29.82
175 3.2173 836.48 965.83 28.92
176 3.2222 858.36 951.87 29.30
177 3.2270 856.00 938.66 29.26
178 3.4799 1393.85 1135.24 37.33
179 3.4848 1408.13 1233.35 37.53
180 3.4897 1492.72 1369.10 38.64
181 3.4945 1575.94 1541.80 39.70
182 3.4994 1630.09 1738.15 40.37
183 3.5043 1755.11 1925.93 41.89
184 3.5091 1735.88 2047.20 41.66
185 3.5140 1738.91 2050.25 41.70
186 3.5188 1670.92 1937.00 40.88
187 3.5237 1608.05 1762.41 40.10
188 3.5286 1527.39 1583.02 39.08
189 3.5334 1452.27 1433.32 38.11
190 3.5383 1412.31 1329.54 37.58
191 3.5432 1349.15 1277.16 36.73
192 3.5480 1371.06 1276.05 37.03
193 3.5529 1387.84 1323.06 37.25
194 3.5577 1460.89 1412.24 38.22
195 3.5626 1565.86 1532.39 39.57
196 3.5675 1692.73 1662.51 41.14
197 3.5723 1777.25 1766.42 42.16
198 3.5772 1748.82 1799.72 41.82
199 3.5821 1737.54 1742.74 41.68
200 3.5869 1357.08 1621.37 36.84
201 3.5918 1216.56 1478.82 34.88
202 3.5967 1181.46 1345.87 34.37
203 3.6015 1147.45 1237.25 33.87
204 3.6064 1088.14 1156.65 32.99
205 3.6112 1033.73 1101.28 32.15
206 3.6161 1028.02 1065.40 32.06
207 3.6210 1031.46 1042.88 32.12
208 3.6258 995.17 1028.78 31.55
209 3.6307 981.71 1019.70 31.33
210 3.6356 964.10 1013.58 31.05
211 3.6404 1018.25 1009.94 31.91
212 3.6453 1084.75 1007.57 32.94
213 3.6502 1073.32 1006.07 32.76
214 3.6550 1040.14 1005.25 32.25
215 3.6599 1085.98 1004.96 32.95
216 3.6648 1055.25 1005.11 32.48
217 3.6696 1058.45 1005.64 32.53
218 3.6745 1048.37 1006.47 32.38
219 3.6793 1062.75 1007.58 32.60
220 3.6842 1044.99 1008.93 32.33
221 3.6891 951.33 1008.67 30.84
222 3.6939 1122.72 1007.91 33.51
223 3.6988 1116.71 1007.35 33.42
224 3.7037 1009.99 1006.99 31.78
225 3.7085 1057.09 1006.82 32.51
226 3.7134 1089.12 1006.86 33.00
227 3.7183 1084.53 1007.13 32.93
228 3.7231 1072.56 1007.65 32.75
229 3.7280 1058.92 1008.46 32.54
230 3.7328 1011.15 1009.63 31.80
231 3.7377 1044.63 1011.25 32.32
232 3.7426 1057.88 1013.49 32.53
233 3.7474 1042.71 1016.63 32.29
234 3.7523 1070.16 1021.25 32.71
235 3.7572 1082.86 1028.33 32.91
236 3.7620 1041.39 1039.57 32.27
237 3.7669 1065.68 1057.46 32.64
238 3.7717 1129.18 1085.17 33.60
239 3.7766 1154.08 1125.87 33.97
240 3.7815 1158.05 1181.54 34.03
241 3.7863 1213.14 1251.21 34.83
242 3.7912 1241.16 1328.86 35.23
243 3.7961 1266.12 1400.94 35.58
244 3.8009 1327.87 1445.75 36.44
245 3.8058 1244.96 1441.61 35.28
246 3.8107 1264.13 1393.77 35.55
247 3.8155 1233.44 1320.21 35.12
248 3.8204 1177.14 1242.19 34.31
249 3.8252 1127.61 1172.88 33.58
250 3.8301 1102.00 1117.61 33.20
251 3.8350 1093.26 1077.23 33.06
252 3.8398 1071.69 1049.65 32.74
253 3.8447 993.85 1031.66 31.53
254 3.8496 1033.98 1020.11 32.16
255 3.8544 976.53 1012.57 31.25
256 3.8593 952.16 1007.39 30.86
257 3.8642 991.73 1003.59 31.49
258 3.8690 1014.66 1000.66 31.85
259 3.8739 980.51 996.69 31.31
260 3.8788 976.50 994.77 31.25
261 3.8836 1065.80 993.16 32.65
262 3.8885 980.23 992.41 31.31
263 3.8933 1005.05 990.50 31.70
264 3.8982 1020.73 988.01 31.95
265 3.9031 995.84 985.65 31.56
266 3.9079 990.19 983.39 31.47
267 3.9128 1032.32 981.22 32.13
268 3.9177 994.57 979.13 31.54
269 3.9225 970.72 977.10 31.16
270 3.9274 1002.92 975.13 31.67
271 3.9323 987.72 973.20 31.43
272 3.9371 981.09 971.32 31.32
273 3.9420 989.96 969.47 31.46
274 3.9468 981.10 967.66 31.32
275 3.9517 941.43 965.87 30.68
276 3.9566 987.25 964.11 31.42
277 3.9614 947.03 962.38 30.77
278 3.9663 954.32 960.67 30.89
279 3.9712 974.67 958.98 31.22
280 3.9760 992.60 957.30 31.51
281 3.9809 989.95 955.65 31.46
282 3.9857 972.02 954.01 31.18
283 3.9906 967.15 952.39 31.10
284 3.9955 983.64 950.79 31.36
285 4.0003 941.53 949.20 30.68
286 4.0052 925.56 947.63 30.42
287 4.0101 919.53 946.08 30.32
288 4.0149 939.76 944.54 30.66
289 4.0198 951.67 943.03 30.85
290 4.0247 928.01 941.53 30.46
291 4.0295 898.17 940.10 29.97
292 4.0344 934.71 938.72 30.57
293 4.0392 960.02 937.38 30.98
294 4.0441 959.62 936.05 30.98
295 4.0490 987.84 934.77 31.43
296 4.0538 990.43 933.52 31.47
297 4.3602 882.46 847.00 29.71
298 4.3651 862.92 848.20 29.38
299 4.3700 901.66 850.89 30.03
300 4.3748 908.15 855.94 30.14
301 4.3797 885.34 864.47 29.75
302 4.3846 914.79 877.69 30.25
303 4.3894 979.03 896.51 31.29
304 4.3943 1038.26 921.12 32.22
305 4.3992 1099.16 950.28 33.15
306 4.4040 1179.55 980.79 34.34
307 4.4089 1246.37 1006.73 35.30
308 4.4138 1284.56 1020.14 35.84
309 4.4186 1235.14 1015.20 35.14
310 4.4235 1221.47 993.30 34.95
311 4.4283 1152.50 961.73 33.95
312 4.4332 1070.70 927.99 32.72
313 4.4381 1023.00 897.00 31.98
314 4.4429 1012.51 871.19 31.82
315 4.4478 988.52 851.22 31.44
316 4.4527 913.06 836.58 30.22
317 4.4575 860.23 826.21 29.33
318 4.4624 843.98 818.89 29.05
319 4.4672 836.57 813.58 28.92
320 4.4721 825.04 809.40 28.72
321 4.4770 812.62 806.09 28.51
322 4.4818 811.46 807.60 28.49
323 4.4867 822.62 805.18 28.68
324 4.4916 848.23 802.96 29.12
325 4.4964 818.29 800.89 28.61
326 4.5013 799.18 798.94 28.27
327 4.5062 788.79 797.08 28.09
328 4.5110 792.71 795.30 28.16
329 4.5159 808.58 793.58 28.44
330 4.5208 817.04 791.31 28.58
331 4.5256 785.90 789.72 28.03
332 4.5305 798.71 788.18 28.26
333 4.5353 800.54 785.12 28.29
334 4.5402 795.62 781.29 28.21
335 4.5451 796.54 777.49 28.22
336 4.5499 790.39 773.73 28.11
337 4.5548 768.74 770.00 27.73
338 4.5597 749.60 766.30 27.38
339 4.5645 726.39 762.64 26.95
340 4.5694 706.79 759.01 26.59
341 4.5743 711.30 755.41 26.67
342 4.5791 722.63 751.85 26.88
343 4.5840 741.23 748.32 27.23
344 4.5888 745.46 744.84 27.30
345 4.5937 726.33 741.39 26.95
346 4.5986 726.05 737.99 26.95
347 4.8515 750.59 821.68 27.40
348 4.8563 758.42 804.61 27.54
349 4.8612 705.58 794.36 26.56
350 4.8661 684.88 793.68 26.17
351 4.8709 637.87 788.92 25.26
352 4.8758 683.13 785.54 26.14
353 4.8807 695.31 783.38 26.37
354 4.8855 698.66 782.32 26.43
355 4.8904 704.75 782.28 26.55
356 4.8952 714.53 783.25 26.73
357 4.9001 719.37 785.23 26.82
358 4.9050 706.20 788.26 26.57
359 4.9098 715.57 792.43 26.75
360 4.9147 703.47 797.84 26.52
361 4.9196 740.57 804.67 27.21
362 4.9244 735.75 813.12 27.12
363 4.9293 732.46 823.52 27.06
364 4.9342 748.38 836.32 27.36
365 4.9390 759.52 852.25 27.56
366 4.9439 789.15 872.52 28.09
367 4.9488 793.71 899.30 28.17
368 4.9536 834.79 936.33 28.89
369 4.9585 896.49 990.04 29.94
370 4.9633 979.02 1070.58 31.29
371 4.9682 1107.92 1192.69 33.29
372 4.9731 1284.91 1375.61 35.85
373 4.9779 1500.16 1640.58 38.73
374 4.9828 1826.53 2006.39 42.74
375 4.9877 2155.78 2481.99 46.43
376 4.9925 2598.63 3057.74 50.98
377 4.9974 3084.29 3697.59 55.54
378 5.0023 3506.14 4328.59 59.21
379 5.0071 3778.82 4836.62 61.47
380 5.0120 3843.78 5087.30 62.00
381 5.0168 3691.15 4996.13 60.75
382 5.0217 3408.45 4595.94 58.38
383 5.0266 3087.27 4008.60 55.56
384 5.0314 2773.76 3363.65 52.67
385 5.0363 2419.59 2753.32 49.19
386 5.0412 2099.66 2230.23 45.82
387 5.0460 1845.96 1815.54 42.96
388 5.0509 1627.28 1507.84 40.34
389 5.0557 1395.85 1292.18 37.36
390 5.0606 1292.14 1147.81 35.95
391 5.0655 1155.81 1054.14 34.00
392 5.0703 1104.28 994.32 33.23
393 5.0752 1051.17 956.19 32.42
394 5.0801 1014.57 931.86 31.85
395 5.0849 996.44 916.66 31.57
396 5.0898 993.55 908.01 31.52
397 5.0947 999.27 904.66 31.61
398 5.0995 922.88 901.98 30.38
399 5.1044 937.07 908.72 30.61
400 5.1093 987.04 921.99 31.42
401 5.1141 985.03 942.78 31.39
402 5.1190 1029.29 975.25 32.08
403 5.1238 1110.53 1025.46 33.32
404 5.1287 1191.43 1102.72 34.52
405 5.1336 1308.10 1219.68 36.17
406 5.1384 1573.01 1391.99 39.66
407 5.1433 1893.36 1635.42 43.51
408 5.1482 2296.37 1962.20 47.92
409 5.1530 2797.41 2375.12 52.89
410 5.1579 3388.24 2862.67 58.21
411 5.1627 3993.96 3392.42 63.20
412 5.1676 4566.98 3906.92 67.58
413 5.1725 5139.22 4323.82 71.69
414 5.1773 5383.98 4562.25 73.38
415 5.1822 5370.00 4597.18 73.28
416 5.1871 5123.35 4490.49 71.58
417 5.1919 4907.49 4350.61 70.05
418 5.1968 4724.62 4271.49 68.74
419 5.2017 4556.86 4303.02 67.50
420 5.2065 4449.19 4444.82 66.70
421 5.2114 4522.14 4646.05 67.25
422 5.2162 4684.19 4809.79 68.44
423 5.2211 4667.57 4820.45 68.32
424 5.2260 4538.00 4605.88 67.36
425 5.2308 4256.33 4183.66 65.24
426 5.2357 3956.77 3639.33 62.90
427 5.2406 3713.82 3064.42 60.94
428 5.4303 590.52 623.31 24.30
429 5.4351 605.85 633.29 24.61
430 5.4400 612.69 648.52 24.75
431 5.4448 663.90 670.26 25.77
432 5.4497 669.76 699.10 25.88
433 5.4546 702.79 734.60 26.51
434 5.4594 757.65 774.90 27.53
435 5.4643 846.18 816.19 29.09
436 5.4692 921.18 852.47 30.35
437 5.4740 993.76 875.92 31.52
438 5.4789 1110.47 879.64 33.32
439 5.4837 1209.69 861.84 34.78
440 5.4886 1319.15 828.24 36.32
441 5.4935 1348.43 784.69 36.72
442 5.4983 1355.19 739.28 36.81
443 5.5032 1276.76 696.96 35.73
444 5.5081 1175.80 660.56 34.29
445 5.5129 1056.14 631.24 32.50
446 5.5178 879.69 608.89 29.66
447 5.5227 769.47 592.65 27.74
448 5.5275 656.89 581.31 25.63
449 5.5324 633.36 573.74 25.17
450 5.5372 595.40 563.47 24.40
451 5.5421 559.95 561.24 23.66
452 5.5470 549.86 561.93 23.45
453 5.7075 599.63 547.30 24.49
454 5.7123 599.78 547.67 24.49
455 5.7172 626.52 548.13 25.03
456 5.7221 611.43 548.66 24.73
457 5.7269 624.53 568.27 24.99
458 5.7318 586.10 569.55 24.21
459 5.7367 581.11 570.94 24.11
460 5.7415 595.54 572.45 24.40
461 5.7464 596.11 574.06 24.42
462 5.7512 576.43 575.81 24.01
463 5.7561 573.23 577.69 23.94
464 5.7610 605.36 579.73 24.60
465 5.7658 514.84 581.93 22.69
466 5.7707 532.92 584.32 23.09
467 5.7756 570.60 586.91 23.89
468 5.7804 553.92 589.75 23.54
469 5.7853 523.83 592.87 22.89
470 5.7902 560.68 596.32 23.68
471 5.7950 574.74 600.18 23.97
472 5.7999 585.70 604.56 24.20
473 5.8047 544.56 609.67 23.34
474 5.8096 576.52 615.83 24.01
475 5.8145 574.95 623.57 23.98
476 5.8193 553.66 632.69 23.53
477 5.8242 553.76 647.00 23.53
478 5.8291 585.99 665.28 24.21
479 5.8339 601.68 691.21 24.53
480 5.8388 692.84 727.28 26.32
481 5.8437 703.31 775.81 26.52
482 5.8485 743.88 838.35 27.27
483 5.8534 794.16 914.43 28.18
484 5.8582 857.15 1002.73 29.28
485 5.8631 927.09 1097.44 30.45
486 5.8680 994.60 1189.60 31.54
487 5.8728 1069.04 1266.49 32.70
488 5.8777 1076.11 1313.72 32.80
489 5.8826 1097.49 1321.39 33.13
490 5.8874 1051.34 1288.77 32.42
491 5.8923 1039.60 1227.38 32.24
492 5.8972 1041.86 1152.64 32.28
493 5.9020 1012.12 1078.68 31.81
494 5.9069 943.66 1016.39 30.72
495 5.9117 908.15 973.53 30.14
496 5.9166 908.95 955.01 30.15
497 5.9215 949.57 963.44 30.82
498 5.9263 969.28 999.19 31.13
499 5.9312 1040.00 1060.45 32.25
500 5.9361 1170.59 1143.18 34.21
501 5.9409 1304.66 1240.72 36.12
502 5.9458 1408.03 1343.40 37.52
503 5.9507 1566.35 1438.35 39.58
504 5.9555 1750.73 1511.11 41.84
505 5.9604 1819.77 1550.23 42.66
506 5.9653 1908.53 1553.70 43.69
507 5.9701 1975.97 1529.62 44.45
508 5.9750 2016.00 1494.65 44.90
509 5.9798 2023.90 1468.26 44.99
510 5.9847 2016.83 1473.85 44.91
511 5.9896 2057.40 1545.07 45.36
512 5.9944 2187.30 1731.41 46.77
513 5.9993 2395.76 2107.59 48.95
514 6.0042 2881.17 2775.09 53.68
515 6.0090 3627.01 3851.27 60.22
516 6.0139 4808.85 5435.94 69.35
517 6.0188 6567.69 7560.95 81.04
518 6.0236 8952.27 10131.40 94.62
519 6.0285 11888.30 12885.40 109.03
520 6.0333 15252.70 15371.10 123.50
521 6.0382 17735.50 16994.80 133.18
522 6.0431 18536.00 17236.80 136.15
523 6.0479 17601.20 16006.60 132.67
524 6.0528 15785.90 13721.20 125.64
525 6.0577 14000.50 10984.50 118.32
526 6.0625 13077.10 8303.53 114.36
527 6.4273 382.74 399.33 19.56
528 6.4322 432.52 397.38 20.80
529 6.4370 375.91 395.73 19.39
530 6.4419 407.23 394.62 20.18
531 6.4467 423.52 393.58 20.58
532 6.4516 438.59 392.57 20.94
533 6.4565 473.29 391.61 21.76
534 6.4613 493.47 390.69 22.21
535 6.4662 465.64 389.82 21.58
536 6.4711 548.54 388.99 23.42
537 6.4759 506.84 388.20 22.51
538 6.4808 477.53 387.45 21.85
539 6.4857 462.24 386.76 21.50
540 6.4905 457.74 386.13 21.39
541 6.4954 463.74 385.57 21.53
542 6.5002 469.36 385.11 21.66
543 6.5051 428.62 384.79 20.70
544 6.5100 470.24 384.67 21.68
545 6.5148 472.42 384.83 21.74
546 6.5197 465.59 385.41 21.58
547 6.5246 431.93 386.58 20.78
548 6.5294 429.61 388.53 20.73
549 6.5343 449.96 391.47 21.21
550 6.5392 446.45 395.61 21.13
551 6.5440 440.83 401.04 21.00
552 6.5489 463.06 407.78 21.52
553 6.5538 466.81 415.63 21.61
554 6.5586 439.98 424.21 20.98
555 6.5635 427.07 432.87 20.67
556 6.5683 422.50 440.69 20.55
557 6.5732 420.09 447.26 20.50
558 6.5781 431.52 458.57 20.77
559 6.5829 479.22 458.78 21.89
560 6.5878 504.23 456.29 22.46
561 6.5927 626.29 452.39 25.03
562 6.5975 766.69 448.64 27.69
563 6.6024 802.60 446.50 28.33
564 6.6072 688.76 447.10 26.24
565 6.6121 556.90 451.17 23.60
566 6.6170 520.11 458.98 22.81
567 6.6218 526.20 470.21 22.94
568 6.6267 448.92 484.02 21.19
569 6.6316 481.84 498.95 21.95
570 6.6364 455.37 512.99 21.34
571 6.6413 475.56 523.73 21.81
572 6.6462 477.69 527.42 21.86
573 6.6510 454.97 525.71 21.33
574 6.6559 424.58 526.48 20.61
575 6.6607 397.64 513.69 19.94
576 6.6656 380.79 498.36 19.51
577 6.6705 376.87 482.57 19.41
578 6.6753 346.90 467.92 18.63
579 6.6802 346.72 455.43 18.62
580 6.6851 361.43 445.52 19.01
581 6.6899 357.48 438.85 18.91
582 6.8553 291.39 423.95 17.07
583 6.8602 322.34 423.29 17.95
584 6.8650 339.65 424.03 18.43
585 6.8699 307.12 426.17 17.52
586 6.8748 319.91 428.84 17.89
587 6.8796 319.08 432.85 17.86
588 6.8845 298.00 438.52 17.26
589 6.8893 296.68 446.08 17.22
590 6.8942 332.64 455.87 18.24
591 6.8991 377.11 468.37 19.42
592 6.9039 379.66 484.39 19.48
593 6.9088 455.15 505.40 21.33
594 6.9137 478.88 534.22 21.88
595 6.9185 528.48 576.48 22.99
596 6.9234 667.17 643.03 25.83
597 6.9282 838.09 753.24 28.95
598 6.9331 1046.52 938.49 32.35
599 6.9380 1365.88 1243.66 36.96
600 6.9428 1873.85 1722.84 43.29
601 6.9477 2522.74 2427.25 50.23
602 6.9526 3567.35 3383.35 59.73
603 6.9574 4708.55 4567.34 68.62
604 6.9623 5868.91 5884.08 76.61
605 6.9672 6882.66 7154.26 82.96
606 6.9720 7513.66 8115.13 86.68
607 6.9769 7604.59 8517.06 87.20
608 6.9817 7132.80 8222.28 84.46
609 6.9866 6166.71 7341.67 78.53
610 6.9915 4885.03 6137.74 69.89
611 6.9963 3837.95 4871.07 61.95
612 7.0012 3016.91 3727.32 54.93
613 7.0061 2401.47 2807.31 49.00
614 7.0109 1977.79 2136.66 44.47
615 7.0158 1666.24 1686.49 40.82
616 7.0207 1405.74 1400.66 37.49
617 7.0255 1245.40 1218.46 35.29
618 7.0304 1090.39 1091.24 33.02
619 7.0352 938.59 988.13 30.64
620 7.0401 837.34 894.22 28.94
621 7.0450 740.89 804.87 27.22
622 7.0498 658.22 720.41 25.66
623 7.0547 565.45 642.67 23.78
624 7.0596 478.70 573.64 21.88
625 7.0644 465.83 514.49 21.58
626 7.0693 431.78 465.71 20.78
627 7.0742 420.12 427.01 20.50
628 7.0790 413.26 397.66 20.33
629 7.0839 423.65 376.62 20.58
630 7.0887 430.70 363.61 20.75
631 7.0936 420.17 358.07 20.50
632 7.0985 403.13 360.14 20.08
633 7.1033 390.44 370.39 19.76
634 7.1082 331.70 389.68 18.21
635 7.1131 386.74 418.97 19.67
636 7.1179 463.92 458.87 21.54
637 7.1228 536.57 509.69 23.16
638 7.1277 627.42 569.62 25.05
639 7.1325 728.97 636.53 27.00
640 7.1374 844.92 706.29 29.07
641 7.1423 966.77 773.02 31.09
642 7.1471 1047.00 829.19 32.36
643 7.1520 1145.63 866.50 33.85
644 7.1568 1167.22 877.84 34.16
645 7.1617 1090.39 860.23 33.02
646 7.1666 1014.14 816.21 31.85
647 7.1714 907.87 752.59 30.13
648 7.1763 767.72 677.67 27.71
649 7.1812 634.64 598.99 25.19
650 7.1860 555.80 522.57 23.58
651 7.1909 472.19 452.49 21.73
652 7.1957 384.22 391.34 19.60
653 7.2006 312.27 340.11 17.67
654 7.2055 251.82 298.75 15.87
655 7.2103 214.68 266.36 14.65
656 7.2152 209.55 241.53 14.48
657 7.2201 197.49 222.76 14.05
658 7.2249 148.03 208.58 12.17
659 7.2298 164.52 197.73 12.83
660 7.2347 190.09 189.22 13.79
661 7.2395 142.70 182.30 11.95
662 7.2444 138.83 177.03 11.78
663 7.2492 144.49 174.70 12.02
664 7.2541 164.28 172.86 12.82
665 7.2590 170.82 171.38 13.07
666 7.2638 151.73 170.45 12.32
667 7.2687 157.71 169.46 12.56
668 7.2736 165.69 168.65 12.87
669 7.2784 179.03 167.97 13.38
670 7.2833 181.41 167.41 13.47
671 7.2882 180.69 166.96 13.44
672 7.2930 188.40 166.60 13.73
673 7.2979 186.66 166.34 13.66
674 7.3027 182.63 157.35 13.51
675 7.3076 208.51 157.49 14.44
676 7.3125 217.92 157.68 14.76
677 7.3173 231.56 158.00 15.22
678 7.3222 246.73 158.29 15.71
679 7.3271 282.59 158.62 16.81
680 7.3319 281.92 159.00 16.79
681 7.3368 295.43 159.42 17.19
682 7.3417 307.91 159.88 17.55
683 7.3465 279.90 160.38 16.73
684 7.3514 289.68 160.92 17.02
685 7.3562 316.56 161.51 17.79
686 7.3611 319.73 162.16 17.88
687 7.3660 329.24 162.87 18.14
688 7.3708 311.94 163.68 17.66
689 7.3757 307.60 164.60 17.54
690 7.3806 322.18 165.97 17.95
691 7.3854 320.11 167.33 17.89
692 7.3903 272.89 169.04 16.52
693 7.3952 292.49 171.24 17.10
694 7.4000 325.75 174.09 18.05
695 7.4049 352.74 177.79 18.78
696 7.4097 332.86 182.51 18.24
697 7.4146 339.22 188.43 18.42
698 7.4195 329.06 195.65 18.14
699 7.4243 300.65 204.16 17.34
700 7.4292 311.25 213.81 17.64
701 7.4341 349.27 224.27 18.69
702 7.4389 317.13 235.02 17.81
703 7.4438 330.19 245.33 18.17
704 7.4487 364.36 254.25 19.09
705 7.4535 348.22 260.78 18.66
706 7.4584 337.37 264.01 18.37
707 7.4632 319.93 264.11 17.89
708 7.4681 281.49 260.15 16.78
709 7.4730 285.12 253.48 16.89
710 7.4778 277.33 245.12 16.65
711 7.4827 216.62 235.57 14.72
712 7.4876 239.08 226.61 15.46
713 7.4924 260.85 218.34 16.15
714 7.4973 243.63 211.17 15.61
715 7.5022 228.11 205.31 15.10
716 7.5070 226.56 200.85 15.05
717 7.5119 212.60 197.73 14.58
718 7.5167 239.84 196.27 15.49
719 7.5216 194.79 195.56 13.96
720 7.5265 163.14 195.92 12.77
721 7.5313 195.72 196.23 13.99
722 7.5362 193.66 197.70 13.92
723 7.5411 208.19 200.58 14.43
724 7.5459 241.23 205.23 15.53
725 7.5508 255.49 212.11 15.98
726 7.5557 259.54 221.78 16.11
727 7.5605 310.32 234.82 17.62
728 7.5654 252.78 251.70 15.90
729 7.5702 278.19 272.73 16.68
730 7.5751 314.73 297.86 17.74
731 7.5800 338.83 326.64 18.41
732 7.5848 355.33 357.98 18.85
733 7.5897 377.32 390.39 19.42
734 7.5946 409.95 421.37 20.25
735 7.5994 446.44 448.17 21.13
736 7.6043 505.32 467.55 22.48
737 7.6092 521.68 476.68 22.84
738 7.6140 536.29 473.99 23.16
739 7.6189 548.20 459.88 23.41
740 7.6237 560.36 435.74 23.67
741 7.6286 548.95 406.30 23.43
742 7.6335 509.11 373.88 22.56
743 7.6383 498.02 341.12 22.32
744 7.6432 467.90 310.07 21.63
745 7.6481 408.84 282.15 20.22
746 7.6529 371.99 258.13 19.29
747 7.6578 369.08 238.35 19.21
748 7.6627 352.51 222.71 18.78
749 7.6675 329.84 210.94 18.16
750 7.6724 313.64 202.44 17.71
751 7.6772 300.11 196.79 17.32
752 7.6821 326.46 193.59 18.07
753 7.6870 279.32 192.57 16.71
754 7.6918 258.85 193.66 16.09
755 7.6967 244.75 196.93 15.64
756 7.7016 269.92 202.64 16.43
757 7.7064 285.64 211.11 16.90
758 7.7113 275.89 222.72 16.61
759 7.7162 263.75 237.76 16.24
760 7.7210 266.96 256.35 16.34
761 7.7259 299.65 278.35 17.31
762 7.7307 347.37 303.24 18.64
763 7.7356 374.41 330.05 19.35
764 7.7405 414.76 357.36 20.37
765 7.7453 471.62 383.24 21.72
766 7.7502 506.70 405.39 22.51
767 7.7551 528.18 421.33 22.98
768 7.7599 584.67 429.11 24.18
769 7.7648 616.62 427.90 24.83
770 7.7697 654.62 418.39 25.59
771 7.7745 530.84 402.51 23.04
772 7.7794 549.46 382.72 23.44
773 7.7842 524.89 361.47 22.91
774 7.7891 483.11 340.72 21.98
775 7.7940 440.56 321.93 20.99
776 7.7988 385.36 306.03 19.63
777 7.8037 336.58 293.09 18.35
778 7.8086 335.86 283.08 18.33
779 7.8134 298.47 275.52 17.28
780 7.8183 313.55 269.94 17.71
781 7.8232 315.45 266.04 17.76
782 7.8280 278.84 263.95 16.70
783 7.8329 244.27 264.10 15.63
784 7.8377 214.73 267.06 14.65
785 7.8426 135.40 273.36 11.64
786 7.8475 0.00 0.00 0.00
787 7.8523 171.79 299.53 13.11
788 7.8572 221.96 318.64 14.90
789 7.8621 272.58 340.14 16.51
790 7.8669 308.50 362.67 17.56
791 7.8718 335.27 384.46 18.31
792 7.8767 342.13 403.40 18.50
793 7.8815 346.80 417.32 18.62
794 7.8864 397.60 424.60 19.94
795 7.8912 331.14 424.85 18.20
796 7.8961 330.70 419.10 18.18
797 7.9010 328.67 409.62 18.13
798 7.9058 305.66 399.30 17.48
799 7.9107 294.93 391.17 17.17
800 7.9156 293.87 388.29 17.14
801 7.9204 312.97 394.55 17.69
802 7.9253 362.65 417.40 19.04
803 7.9302 393.66 470.10 19.84
804 7.9350 473.05 562.03 21.75
805 7.9399 623.37 673.80 24.97
806 7.9447 652.11 752.59 25.54
807 7.9496 700.04 771.02 26.46
808 7.9545 762.98 768.33 27.62
809 7.9593 807.78 784.79 28.42
810 7.9642 821.27 823.42 28.66
811 7.9691 831.40 867.18 28.83
812 7.9739 896.94 901.89 29.95
813 7.9788 884.41 921.77 29.74
814 7.9837 852.11 926.53 29.19
815 7.9885 834.75 918.56 28.89
816 7.9934 796.92 901.34 28.23
817 7.9983 772.30 878.57 27.79
818 8.0031 739.60 853.65 27.20
819 8.0080 679.14 829.09 26.06
820 8.0128 681.97 806.20 26.11
821 8.0177 640.96 784.53 25.32
822 8.0226 637.15 762.52 25.24
823 8.0274 638.42 737.88 25.27
824 8.0323 642.11 708.32 25.34
825 8.0372 616.18 673.10 24.82
826 8.0420 571.50 633.02 23.91
827 8.0469 527.44 590.12 22.97
828 8.0517 486.02 546.78 22.05
829 8.0566 445.40 505.32 21.10
830 8.0615 436.24 467.58 20.89
831 8.0663 358.12 434.86 18.92
832 8.0712 333.26 407.92 18.26
833 8.0761 310.64 386.95 17.62
834 8.0809 318.39 371.68 17.84
835 8.0858 333.43 361.36 18.26
836 8.0907 315.88 357.75 17.77
837 8.0955 284.80 353.97 16.88
838 8.1004 319.91 351.22 17.89
839 8.1052 312.90 348.88 17.69
840 8.1101 321.26 345.74 17.92
841 8.1150 303.38 341.44 17.42
842 8.1198 296.46 336.08 17.22
843 8.1247 303.19 330.10 17.41
844 8.1296 292.91 324.07 17.11
845 8.1344 260.73 318.52 16.15
846 8.1393 288.84 313.95 17.00
847 8.1442 300.65 310.69 17.34
848 8.1490 345.79 308.97 18.60
849 8.1539 309.79 308.86 17.60
850 8.1587 301.45 310.27 17.36
851 8.1636 282.42 312.99 16.81
852 8.1685 271.04 316.67 16.46
853 8.1733 290.28 320.87 17.04
854 8.1782 314.95 325.09 17.75
855 8.1831 306.34 328.80 17.50
856 8.1879 266.13 331.53 16.31
857 8.1928 262.05 333.00 16.19
858 8.1977 302.48 333.19 17.39
859 8.2025 273.52 332.74 16.54
860 8.2074 259.02 330.76 16.09
861 8.2122 291.15 328.52 17.06
862 8.2171 324.45 326.43 18.01
863 8.2220 319.19 324.86 17.87
864 8.3727 341.37 372.71 18.48
865 8.3776 334.40 375.12 18.29
866 8.3825 319.84 377.26 17.88
867 8.3873 324.72 378.86 18.02
868 8.3922 313.19 379.50 17.70
869 8.3971 314.87 380.53 17.74
870 8.4019 372.84 381.58 19.31
871 8.4068 392.69 381.92 19.82
872 8.4117 377.48 381.62 19.43
873 8.4165 378.33 380.77 19.45
874 8.4214 398.07 379.58 19.95
875 8.4263 405.58 378.19 20.14
876 8.4311 390.16 376.84 19.75
877 8.4360 414.43 375.70 20.36
878 8.4408 396.25 374.92 19.91
879 8.4457 395.36 374.58 19.88
880 8.4506 434.47 374.73 20.84
881 8.4554 465.73 375.39 21.58
882 8.4603 454.72 376.57 21.32
883 8.9077 772.54 705.66 27.79
884 8.9126 742.43 694.62 27.25
885 8.9175 706.01 687.30 26.57
886 8.9223 702.84 682.87 26.51
887 8.9272 718.97 680.76 26.81
888 8.9321 690.07 680.40 26.27
889 8.9369 667.11 681.40 25.83
890 8.9418 662.11 683.47 25.73
891 8.9467 646.90 686.37 25.43
892 8.9515 694.95 689.90 26.36
893 8.9564 665.66 693.97 25.80
894 8.9612 685.39 698.41 26.18
895 8.9661 692.09 695.81 26.31
896 8.9710 664.48 693.05 25.78
897 8.9758 685.50 690.18 26.18
898 8.9807 722.67 687.03 26.88
899 8.9856 719.34 683.42 26.82
900 8.9904 690.82 679.28 26.28
901 8.9953 726.56 674.57 26.95
902 9.0002 704.67 669.40 26.55
903 9.0050 677.10 663.95 26.02
904 9.0099 694.26 658.46 26.35
905 9.0147 693.76 653.23 26.34
906 9.0196 679.63 648.60 26.07
907 9.0245 682.68 644.87 26.13
908 9.0293 693.32 642.45 26.33
909 9.0342 669.68 641.75 25.88
910 9.0391 629.70 643.24 25.09
911 9.0439 663.69 647.40 25.76
912 9.0488 665.64 654.72 25.80
913 9.0537 677.48 665.71 26.03
914 9.0585 678.02 680.76 26.04
915 9.0634 708.42 700.18 26.62
916 9.0682 741.49 724.11 27.23
917 9.0731 757.21 752.30 27.52
918 9.0780 775.07 784.29 27.84
919 9.0828 792.70 819.24 28.16
920 9.0877 855.00 855.91 29.24
921 9.0926 917.45 892.73 30.29
922 9.0974 931.57 927.84 30.52
923 9.1023 957.70 959.05 30.95
924 9.1072 1009.70 984.29 31.78
925 9.1120 1056.00 1001.42 32.50
926 9.1169 1081.74 1008.89 32.89
927 9.1217 1103.86 1006.04 33.22
928 9.1266 1117.26 993.68 33.43
929 9.1315 1112.89 973.34 33.36
930 9.1363 1072.90 947.14 32.76
931 9.1412 1041.40 917.17 32.27
932 9.1461 1017.45 885.22 31.90
933 9.1509 966.22 852.51 31.08
934 9.1558 903.07 819.79 30.05
935 9.1607 846.61 787.33 29.10
936 9.1655 800.79 755.19 28.30
937 9.1704 793.05 723.32 28.16
938 9.1752 792.04 691.88 28.14
939 9.1801 758.59 661.14 27.54
940 9.1850 706.47 631.52 26.58
941 9.1898 673.35 603.39 25.95
942 9.1947 654.21 577.08 25.58
943 9.1996 654.36 552.83 25.58
944 9.2044 647.13 530.79 25.44
945 9.2093 596.53 511.02 24.42
946 9.2142 547.65 493.56 23.40
947 9.2190 530.98 478.56 23.04
948 9.2239 550.26 465.56 23.46
949 9.2287 584.91 455.17 24.18
950 9.2336 542.03 446.30 23.28
951 9.2385 479.93 439.36 21.91
952 9.2433 420.80 434.32 20.51
953 9.2482 353.25 431.15 18.79
954 9.2531 294.99 431.44 17.18
955 9.2579 340.88 437.08 18.46
956 9.2628 449.70 444.68 21.21
957 9.2677 439.08 454.22 20.95
958 9.2725 475.66 465.64 21.81
959 9.2774 534.63 478.76 23.12
960 9.2822 541.58 493.26 23.27
961 9.2871 564.88 508.69 23.77
962 9.2920 598.77 524.44 24.47
963 9.2968 568.85 539.73 23.85
964 9.3017 543.90 553.67 23.32
965 9.3066 584.36 565.25 24.17
966 9.3114 608.38 573.51 24.67
967 9.3163 631.60 577.09 25.13
968 9.3212 585.12 576.74 24.19
969 9.3260 590.79 571.98 24.31
970 9.3309 605.38 563.42 24.60
971 9.3357 589.02 551.87 24.27
972 9.3406 558.02 538.36 23.62
973 9.3455 510.32 523.94 22.59
974 9.3503 487.28 509.51 22.07
975 9.3552 473.06 495.85 21.75
976 9.3601 488.29 483.62 22.10
977 9.3649 488.49 473.33 22.10
978 9.3698 455.32 465.35 21.34
979 9.3747 469.81 459.95 21.68
980 9.3795 512.10 457.29 22.63
981 9.3844 512.28 457.45 22.63
982 9.3892 517.35 460.40 22.75
983 9.3941 560.16 466.08 23.67
984 9.3990 607.79 474.46 24.65
985 9.4038 614.12 484.29 24.78
986 9.4087 616.51 496.75 24.83
987 9.4136 628.47 510.65 25.07
988 9.4184 666.17 525.40 25.81
989 9.4233 710.42 540.24 26.65
990 9.4282 733.42 554.32 27.08
991 9.4330 746.22 566.69 27.32
992 9.4379 792.85 576.38 28.16
993 9.4427 747.77 582.51 27.35
994 9.4476 711.48 584.47 26.67
995 9.4525 698.58 582.09 26.43
996 9.4573 664.20 575.65 25.77
997 9.4622 652.95 565.85 25.55
998 9.4671 645.09 553.58 25.40
999 9.4719 608.06 539.79 24.66
1000 9.4768 574.58 525.35 23.97
1001 9.4817 554.02 511.04 23.54
1002 9.4865 530.16 497.46 23.03
1003 9.4914 508.37 485.09 22.55
1004 9.4962 470.09 474.26 21.68
1005 9.5011 508.40 465.20 22.55
1006 9.5060 497.86 458.11 22.31
1007 9.5108 453.37 453.26 21.29
1008 9.5157 449.24 454.72 21.20
1009 9.5206 465.17 457.10 21.57
1010 9.5254 414.97 466.66 20.37
1011 9.6519 501.91 537.59 22.40
1012 9.6567 516.41 537.03 22.72
1013 9.6616 500.74 537.77 22.38
1014 9.6665 494.77 538.74 22.24
1015 9.6713 513.73 539.33 22.67
1016 9.6762 482.99 539.26 21.98
1017 9.6811 495.68 538.35 22.26
1018 9.6859 497.75 536.58 22.31
1019 9.6908 497.26 534.09 22.30
1020 9.6957 517.65 531.03 22.75
1021 9.7005 516.36 527.24 22.72
1022 9.7054 509.41 523.75 22.57
1023 9.7102 482.23 520.42 21.96
1024 9.7151 468.16 517.24 21.64
1025 9.7200 485.46 514.41 22.03
1026 9.7248 460.77 512.02 21.47
1027 9.7297 454.23 510.15 21.31
1028 9.7346 441.97 508.88 21.02
1029 9.7394 428.37 508.31 20.70
1030 9.7443 465.67 508.54 21.58
1031 9.7492 452.53 509.69 21.27
1032 9.7540 475.32 511.77 21.80
1033 9.7589 439.34 515.24 20.96
1034 9.7637 452.53 520.55 21.27
1035 9.7686 470.86 527.65 21.70
1036 9.7735 450.24 536.70 21.22
1037 9.7783 451.30 547.96 21.24
1038 9.7832 471.73 561.70 21.72
1039 9.7881 459.61 578.18 21.44
1040 9.7929 474.83 597.80 21.79
1041 9.7978 515.66 620.73 22.71
1042 9.8027 596.97 647.74 24.43
1043 9.8075 608.45 680.15 24.67
1044 9.8124 716.23 720.59 26.76
1045 9.8172 797.83 773.64 28.25
1046 9.8221 902.18 847.20 30.04
1047 9.8270 1052.38 952.96 32.44
1048 9.8318 1247.82 1106.28 35.32
1049 9.8367 1551.59 1324.09 39.39
1050 9.8416 1984.58 1620.79 44.55
1051 9.8464 2491.62 2002.31 49.92
1052 9.8513 3041.59 2458.47 55.15
1053 9.8562 3580.83 2958.04 59.84
1054 9.8610 4056.81 3445.94 63.69
1055 9.8659 4342.03 3845.13 65.89
1056 9.8707 4357.75 4069.16 66.01
1057 9.8756 4147.36 4055.62 64.40
1058 9.8805 3801.23 3804.58 61.65
1059 9.8853 3249.14 3378.74 57.00
1060 9.8902 2653.67 2865.95 51.51
1061 9.8951 2147.57 2345.32 46.34
1062 9.8999 1700.70 1873.37 41.24
1063 9.9048 1372.48 1482.49 37.05
1064 9.9097 1085.75 1183.19 32.95
1065 9.9145 876.51 969.52 29.61
1066 9.9194 762.30 826.43 27.61
1067 9.9242 683.95 735.57 26.15
1068 9.9291 604.61 680.26 24.59
1069 9.9340 614.29 647.48 24.78
1070 9.9388 532.46 628.21 23.08
1071 9.9437 534.72 616.27 23.12
1072 9.9486 527.79 609.29 22.97
1073 9.9534 476.81 604.93 21.84
loop_
_pd_proc_info_excluded_regions
'from 2.169 to 2.367'
'from 3.228 to 3.479'
'from 4.056 to 4.359'
'from 4.599 to 4.847'
'from 5.244 to 5.428'
'from 5.551 to 5.707'
'from 6.064 to 6.425'
'from 6.692 to 6.852'
'from 8.223 to 8.368'
'from 8.46 to 8.906'
'from 9.53 to 9.648'
'from 9.955 to 10.660'
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
