#------------------------------------------------------------------------------
#$Date: 2021-06-18 12:50:03 +0300 (Fri, 18 Jun 2021) $
#$Revision: 266566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563589.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_1563589
loop_
_publ_author_name
'Stavila, Vitalie'
'Her, Jae-Hyuk'
'Zhou, Wei'
'Hwang, Son-Jong'
'Kim, Chul'
'Ottley, Leigh Anna M.'
'Udovic, Terrence J.'
_publ_section_title
;
 Probing the structure, stability and hydrogen storage properties of
 calcium dodecahydro-closo-dodecaborate
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1133
_journal_page_last               1140
_journal_paper_doi               10.1016/j.jssc.2010.03.026
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'H18 B12 Ca O3'
_chemical_formula_structural     'H18 B12 Ca O3'
_chemical_formula_sum            'B12 Ca H18 O3'
_chemical_formula_weight         235.94
_chemical_name_systematic
;
Trihydrated calcium dodecahydro-closo-dodecaborate
;
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.2302(29)
_cell_length_b                   11.2302(29)
_cell_length_c                   16.5875(40)
_cell_measurement_temperature    293
_cell_volume                     1811.7(8)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       Rigaku
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    TOPAS-Academic
_diffrn_ambient_temperature      293
_diffrn_detector                 'scintillation counter with Ni filiter'
_diffrn_measurement_device_type  'Rigaku Ultima III diffractometer'
_diffrn_radiation_monochromator  None
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54059
_diffrn_source                   'sealed tube'
_diffrn_source_target            Cu
_exptl_absorpt_correction_type   none
_pd_char_colour                  white
_pd_instr_location
;
National Institute of Standards and Technology Center for Neutron Research
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        100.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        9001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        100.0
_pd_proc_2theta_range_min        10.0
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
Chebyshev polynomial with 9 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_model function in TOPAS-Academic.
;
_pd_proc_ls_prof_R_factor        0.053
_pd_proc_ls_prof_wR_expected     0.066
_pd_proc_ls_prof_wR_factor       0.069
_pd_proc_wavelength              1.54059
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     28
_refine_ls_R_I_factor            0.011
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            JSSC-2010-183-1133.cif
_cod_data_source_block           CaB12H12_3H2O
_cod_original_cell_volume        1811.7(10)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1563589
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -x+y, -z+1/2'
3 '-x, -y, -z'
4 '-x+y, -x, z'
5 '-x+y, y, z+1/2'
6 '-y, -x, z+1/2'
7 '-y, x-y, z'
8 'y, -x+y, -z'
9 'y, x, -z+1/2'
10 'x-y, -y, -z+1/2'
11 'x-y, x, -z'
12 'x, x-y, z+1/2'
13 '-x-1/3, -x+y+1/3, -z-1/6'
14 '-x-1/3, -y+1/3, -z+1/3'
15 '-x+y-1/3, -x+1/3, z+1/3'
16 '-x+y-1/3, y+1/3, z-1/6'
17 '-y-1/3, -x+1/3, z-1/6'
18 '-y-1/3, x-y+1/3, z+1/3'
19 'y-1/3, -x+y+1/3, -z+1/3'
20 'y-1/3, x+1/3, -z-1/6'
21 'x-y-1/3, -y+1/3, -z-1/6'
22 'x-y-1/3, x+1/3, -z+1/3'
23 'x-1/3, y+1/3, z+1/3'
24 'x-1/3, x-y+1/3, z-1/6'
25 '-x+1/3, -x+y-1/3, -z+1/6'
26 '-x+1/3, -y-1/3, -z-1/3'
27 '-x+y+1/3, -x-1/3, z-1/3'
28 '-x+y+1/3, y-1/3, z+1/6'
29 '-y+1/3, -x-1/3, z+1/6'
30 '-y+1/3, x-y-1/3, z-1/3'
31 'y+1/3, -x+y-1/3, -z-1/3'
32 'y+1/3, x-1/3, -z+1/6'
33 'x-y+1/3, -y-1/3, -z+1/6'
34 'x-y+1/3, x-1/3, -z-1/3'
35 'x+1/3, y-1/3, z-1/3'
36 'x+1/3, x-y-1/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ca1 Ca+2 6 0 0 0.25 1 3.17(23)
O1 O 18 -0.203253 0 0.25 1 6.87(28)
H3 H 36 -0.2267607 0.0575382 0.2192173 1 6.87(28)
B1 B 36 0.1484324 0.1432858 0.0188686 1 3.11(37)
B2 B 36 -0.09173628 -0.08855547 0.07992867 1 3.11(37)
H1 H 36 0.2347682 0.226628 0.02984353 1 3.11(37)
H2 H 36 -0.1450947 -0.1400638 0.1264192 1 3.11(37)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Ca1 O1 120.000 7_555 1_555 1_555
O1 Ca1 O1 120.000 2_555 1_555 7_555
O1 Ca1 O1 120.000 2_555 1_555 1_555
H2 Ca1 O1 71.09(44) 4_555 1_555 2_555
H2 Ca1 O1 127.99(85) 4_555 1_555 7_555
H2 Ca1 O1 73.06(41) 4_555 1_555 1_555
H2 Ca1 H2 64.5(14) 7_555 1_555 4_555
H2 Ca1 O1 73.06(41) 7_555 1_555 2_555
H2 Ca1 O1 71.09(44) 7_555 1_555 7_555
H2 Ca1 O1 127.99(85) 7_555 1_555 1_555
H2 Ca1 H2 142.19(88) 9_555 1_555 7_555
H2 Ca1 H2 146.11(82) 9_555 1_555 4_555
H2 Ca1 O1 127.99(85) 9_555 1_555 2_555
H2 Ca1 O1 71.09(44) 9_555 1_555 7_555
H2 Ca1 O1 73.06(41) 9_555 1_555 1_555
H2 Ca1 H2 64.5(14) 10_555 1_555 9_555
H2 Ca1 H2 146.11(82) 10_555 1_555 7_555
H2 Ca1 H2 104.0(17) 10_555 1_555 4_555
H2 Ca1 O1 73.06(41) 10_555 1_555 2_555
H2 Ca1 O1 127.99(85) 10_555 1_555 7_555
H2 Ca1 O1 71.09(44) 10_555 1_555 1_555
H2 Ca1 H2 64.5(14) 2_555 1_555 10_555
H2 Ca1 H2 64.5(14) 2_555 1_555 9_555
H2 Ca1 H2 104.0(17) 2_555 1_555 7_555
H2 Ca1 H2 142.19(88) 2_555 1_555 4_555
H2 Ca1 O1 71.09(44) 2_555 1_555 2_555
H2 Ca1 O1 73.06(41) 2_555 1_555 7_555
H2 Ca1 O1 127.99(85) 2_555 1_555 1_555
H2 Ca1 H2 146.11(82) 1_555 1_555 2_555
H2 Ca1 H2 142.19(88) 1_555 1_555 10_555
H2 Ca1 H2 104.0(17) 1_555 1_555 9_555
H2 Ca1 H2 64.5(14) 1_555 1_555 7_555
H2 Ca1 H2 64.5(14) 1_555 1_555 4_555
H2 Ca1 O1 127.99(85) 1_555 1_555 2_555
H2 Ca1 O1 73.06(41) 1_555 1_555 7_555
H2 Ca1 O1 71.09(44) 1_555 1_555 1_555
H3 Ca1 H2 87.48(37) 9_555 1_555 1_555
H3 Ca1 H2 58.69(45) 9_555 1_555 2_555
H3 Ca1 H2 117.59(84) 9_555 1_555 10_555
H3 Ca1 H2 69.51(30) 9_555 1_555 9_555
H3 Ca1 H2 73.95(59) 9_555 1_555 7_555
H3 Ca1 H2 136.64(81) 9_555 1_555 4_555
H3 Ca1 H2 69.51(30) 1_555 1_555 1_555
H3 Ca1 H2 136.64(81) 1_555 1_555 2_555
H3 Ca1 H2 73.95(59) 1_555 1_555 10_555
H3 Ca1 H2 87.48(37) 1_555 1_555 9_555
H3 Ca1 H2 117.59(84) 1_555 1_555 7_555
H3 Ca1 H2 58.69(45) 1_555 1_555 4_555
H3 Ca1 H2 73.95(59) 10_555 1_555 1_555
H3 Ca1 H2 117.59(84) 10_555 1_555 2_555
H3 Ca1 H2 69.51(30) 10_555 1_555 10_555
H3 Ca1 H2 58.69(45) 10_555 1_555 9_555
H3 Ca1 H2 136.64(81) 10_555 1_555 7_555
H3 Ca1 H2 87.48(37) 10_555 1_555 4_555
H3 Ca1 H2 58.69(45) 7_555 1_555 1_555
H3 Ca1 H2 87.48(37) 7_555 1_555 2_555
H3 Ca1 H2 136.64(81) 7_555 1_555 10_555
H3 Ca1 H2 73.95(59) 7_555 1_555 9_555
H3 Ca1 H2 69.51(30) 7_555 1_555 7_555
H3 Ca1 H2 117.59(84) 7_555 1_555 4_555
H3 Ca1 H2 117.59(84) 4_555 1_555 1_555
H3 Ca1 H2 73.95(59) 4_555 1_555 2_555
H3 Ca1 H2 87.48(37) 4_555 1_555 10_555
H3 Ca1 H2 136.64(81) 4_555 1_555 9_555
H3 Ca1 H2 58.69(45) 4_555 1_555 7_555
H3 Ca1 H2 69.51(30) 4_555 1_555 4_555
H3 Ca1 H2 136.64(81) 2_555 1_555 1_555
H3 Ca1 H2 69.51(30) 2_555 1_555 2_555
H3 Ca1 H2 58.69(45) 2_555 1_555 10_555
H3 Ca1 H2 117.59(84) 2_555 1_555 9_555
H3 Ca1 H2 87.48(37) 2_555 1_555 7_555
H3 Ca1 H2 73.95(59) 2_555 1_555 4_555
B2 Ca1 H3 93.64(14) 7_555 1_555 2_555
B2 Ca1 H3 68.12(12) 7_555 1_555 4_555
B2 Ca1 H3 73.76(14) 7_555 1_555 7_555
B2 Ca1 H3 119.113(88) 7_555 1_555 10_555
B2 Ca1 H3 99.590(86) 7_555 1_555 1_555
B2 Ca1 H3 86.32(12) 7_555 1_555 9_555
B2 Ca1 H2 50.39(80) 7_555 1_555 1_555
B2 Ca1 H2 122.27(87) 7_555 1_555 2_555
B2 Ca1 H2 148.92(77) 7_555 1_555 10_555
B2 Ca1 H2 146.56(77) 7_555 1_555 9_555
B2 Ca1 H2 18.26(85) 7_555 1_555 7_555
B2 Ca1 H2 50.39(80) 7_555 1_555 4_555
B2 Ca1 O1 80.80(13) 7_555 1_555 2_555
B2 Ca1 O1 79.76(13) 7_555 1_555 7_555
B2 Ca1 O1 109.740(84) 7_555 1_555 1_555
B2 Ca1 B2 34.03(14) 4_555 1_555 7_555
B2 Ca1 H3 86.32(12) 4_555 1_555 2_555
B2 Ca1 H3 73.76(14) 4_555 1_555 4_555
B2 Ca1 H3 99.590(86) 4_555 1_555 7_555
B2 Ca1 H3 93.64(14) 4_555 1_555 10_555
B2 Ca1 H3 68.12(12) 4_555 1_555 1_555
B2 Ca1 H3 119.113(88) 4_555 1_555 9_555
B2 Ca1 H2 50.39(80) 4_555 1_555 1_555
B2 Ca1 H2 146.56(77) 4_555 1_555 2_555
B2 Ca1 H2 122.27(87) 4_555 1_555 10_555
B2 Ca1 H2 148.92(77) 4_555 1_555 9_555
B2 Ca1 H2 50.39(80) 4_555 1_555 7_555
B2 Ca1 H2 18.26(85) 4_555 1_555 4_555
B2 Ca1 O1 79.76(13) 4_555 1_555 2_555
B2 Ca1 O1 109.740(84) 4_555 1_555 7_555
B2 Ca1 O1 80.80(13) 4_555 1_555 1_555
B2 Ca1 B2 161.59(26) 9_555 1_555 4_555
B2 Ca1 B2 159.52(26) 9_555 1_555 7_555
B2 Ca1 H3 99.590(86) 9_555 1_555 2_555
B2 Ca1 H3 119.113(88) 9_555 1_555 4_555
B2 Ca1 H3 86.32(12) 9_555 1_555 7_555
B2 Ca1 H3 68.12(12) 9_555 1_555 10_555
B2 Ca1 H3 93.64(14) 9_555 1_555 1_555
B2 Ca1 H3 73.76(14) 9_555 1_555 9_555
B2 Ca1 H2 122.27(87) 9_555 1_555 1_555
B2 Ca1 H2 50.39(80) 9_555 1_555 2_555
B2 Ca1 H2 50.39(80) 9_555 1_555 10_555
B2 Ca1 H2 18.26(85) 9_555 1_555 9_555
B2 Ca1 H2 146.56(77) 9_555 1_555 7_555
B2 Ca1 H2 148.92(77) 9_555 1_555 4_555
B2 Ca1 O1 109.740(84) 9_555 1_555 2_555
B2 Ca1 O1 79.76(13) 9_555 1_555 7_555
B2 Ca1 O1 80.80(13) 9_555 1_555 1_555
B2 Ca1 B2 34.03(14) 10_555 1_555 9_555
B2 Ca1 B2 140.52(17) 10_555 1_555 4_555
B2 Ca1 B2 161.59(26) 10_555 1_555 7_555
B2 Ca1 H3 68.12(12) 10_555 1_555 2_555
B2 Ca1 H3 93.64(14) 10_555 1_555 4_555
B2 Ca1 H3 119.113(88) 10_555 1_555 7_555
B2 Ca1 H3 73.76(14) 10_555 1_555 10_555
B2 Ca1 H3 86.32(12) 10_555 1_555 1_555
B2 Ca1 H3 99.590(86) 10_555 1_555 9_555
B2 Ca1 H2 146.56(77) 10_555 1_555 1_555
B2 Ca1 H2 50.39(80) 10_555 1_555 2_555
B2 Ca1 H2 18.26(85) 10_555 1_555 10_555
B2 Ca1 H2 50.39(80) 10_555 1_555 9_555
B2 Ca1 H2 148.92(77) 10_555 1_555 7_555
B2 Ca1 H2 122.27(87) 10_555 1_555 4_555
B2 Ca1 O1 80.80(13) 10_555 1_555 2_555
B2 Ca1 O1 109.740(84) 10_555 1_555 7_555
B2 Ca1 O1 79.76(13) 10_555 1_555 1_555
B2 Ca1 B2 34.03(14) 2_555 1_555 10_555
B2 Ca1 B2 34.03(14) 2_555 1_555 9_555
B2 Ca1 B2 159.52(26) 2_555 1_555 4_555
B2 Ca1 B2 140.52(17) 2_555 1_555 7_555
B2 Ca1 H3 73.76(14) 2_555 1_555 2_555
B2 Ca1 H3 86.32(12) 2_555 1_555 4_555
B2 Ca1 H3 93.64(14) 2_555 1_555 7_555
B2 Ca1 H3 99.590(86) 2_555 1_555 10_555
B2 Ca1 H3 119.113(88) 2_555 1_555 1_555
B2 Ca1 H3 68.12(12) 2_555 1_555 9_555
B2 Ca1 H2 148.92(77) 2_555 1_555 1_555
B2 Ca1 H2 18.26(85) 2_555 1_555 2_555
B2 Ca1 H2 50.39(80) 2_555 1_555 10_555
B2 Ca1 H2 50.39(80) 2_555 1_555 9_555
B2 Ca1 H2 122.27(87) 2_555 1_555 7_555
B2 Ca1 H2 146.56(77) 2_555 1_555 4_555
B2 Ca1 O1 79.76(13) 2_555 1_555 2_555
B2 Ca1 O1 80.80(13) 2_555 1_555 7_555
B2 Ca1 O1 109.740(84) 2_555 1_555 1_555
B2 Ca1 B2 161.59(26) 1_555 1_555 2_555
B2 Ca1 B2 159.52(26) 1_555 1_555 10_555
B2 Ca1 B2 140.52(17) 1_555 1_555 9_555
B2 Ca1 B2 34.03(14) 1_555 1_555 4_555
B2 Ca1 B2 34.03(14) 1_555 1_555 7_555
B2 Ca1 H3 119.113(88) 1_555 1_555 2_555
B2 Ca1 H3 99.590(86) 1_555 1_555 4_555
B2 Ca1 H3 68.12(12) 1_555 1_555 7_555
B2 Ca1 H3 86.32(12) 1_555 1_555 10_555
B2 Ca1 H3 73.76(14) 1_555 1_555 1_555
B2 Ca1 H3 93.64(14) 1_555 1_555 9_555
B2 Ca1 H2 18.26(85) 1_555 1_555 1_555
B2 Ca1 H2 148.92(77) 1_555 1_555 2_555
B2 Ca1 H2 146.56(77) 1_555 1_555 10_555
B2 Ca1 H2 122.27(87) 1_555 1_555 9_555
B2 Ca1 H2 50.39(80) 1_555 1_555 7_555
B2 Ca1 H2 50.39(80) 1_555 1_555 4_555
B2 Ca1 O1 109.740(84) 1_555 1_555 2_555
B2 Ca1 O1 80.80(13) 1_555 1_555 7_555
B2 Ca1 O1 79.76(13) 1_555 1_555 1_555
H2 O1 Ca1 59.68(17) 1_555 1_555 1_555
H2 O1 H3 101.84(54) 1_555 1_555 1_555
H2 O1 H3 114.42(64) 1_555 1_555 10_555
H2 O1 H2 119.35(33) 10_555 1_555 1_555
H2 O1 Ca1 59.68(17) 10_555 1_555 1_555
H2 O1 H3 114.42(64) 10_555 1_555 1_555
H2 O1 H3 101.84(54) 10_555 1_555 10_555
H2 O1 H2 57.5(14) 9_555 1_555 10_555
H2 O1 H2 90.6(10) 9_555 1_555 1_555
H2 O1 Ca1 58.51(16) 9_555 1_555 1_555
H2 O1 H3 167.56(58) 9_555 1_555 1_555
H2 O1 H3 70.33(22) 9_555 1_555 10_555
H2 O1 H2 117.02(32) 4_555 1_555 9_555
H2 O1 H2 90.6(10) 4_555 1_555 10_555
H2 O1 H2 57.5(14) 4_555 1_555 1_555
H2 O1 Ca1 58.51(16) 4_555 1_555 1_555
H2 O1 H3 70.33(22) 4_555 1_555 1_555
H2 O1 H3 167.56(58) 4_555 1_555 10_555
H1 O1 H2 131.01(19) 15_555 1_555 4_555
H1 O1 H2 94.71(30) 15_555 1_555 9_555
H1 O1 H2 75.53(17) 15_555 1_555 10_555
H1 O1 H2 164.47(59) 15_555 1_555 1_555
H1 O1 Ca1 134.97(31) 15_555 1_555 1_555
H1 O1 H3 73.44(61) 15_555 1_555 1_555
H1 O1 H3 54.50(62) 15_555 1_555 10_555
H1 O1 H1 90.06(63) 32_455 1_555 15_555
H1 O1 H2 94.71(30) 32_455 1_555 4_555
H1 O1 H2 131.01(19) 32_455 1_555 9_555
H1 O1 H2 164.47(59) 32_455 1_555 10_555
H1 O1 H2 75.53(17) 32_455 1_555 1_555
H1 O1 Ca1 134.97(31) 32_455 1_555 1_555
H1 O1 H3 54.50(62) 32_455 1_555 1_555
H1 O1 H3 73.44(61) 32_455 1_555 10_555
H3 H3 O1 37.7750(45) 10_555 1_555 1_555
H2 H3 H3 117.04(42) 22_555 1_555 10_555
H2 H3 O1 150.87(68) 22_555 1_555 1_555
H1 H3 H2 76.9(11) 32_455 1_555 22_555
H1 H3 H3 85.49(66) 32_455 1_555 10_555
H1 H3 O1 107.65(60) 32_455 1_555 1_555
H2 H3 H1 110.03(39) 4_555 1_555 32_455
H2 H3 H2 115.48(60) 4_555 1_555 22_555
H2 H3 H3 127.33(18) 4_555 1_555 10_555
H2 H3 O1 90.498(95) 4_555 1_555 1_555
H3 H3 H2 51.02(23) 14_555 1_555 4_555
H3 H3 H1 98.45(66) 14_555 1_555 32_455
H3 H3 H2 64.46(38) 14_555 1_555 22_555
H1 H3 H3 116.49(78) 15_555 1_555 14_555
H1 H3 H2 146.41(49) 15_555 1_555 4_555
H1 H3 H1 102.41(69) 15_555 1_555 32_455
H1 H3 H2 63.3(15) 15_555 1_555 22_555
H1 H3 H3 62.61(78) 15_555 1_555 10_555
H1 H3 O1 87.81(73) 15_555 1_555 1_555
B2 H3 H1 49.07(77) 22_555 1_555 15_555
B2 H3 H3 71.783(90) 22_555 1_555 14_555
B2 H3 H2 120.73(44) 22_555 1_555 4_555
B2 H3 H1 90.39(55) 22_555 1_555 32_455
B2 H3 H2 17.03(85) 22_555 1_555 22_555
B2 H3 H3 108.629(84) 22_555 1_555 10_555
B2 H3 O1 136.399(66) 22_555 1_555 1_555
H1 H3 B2 48.21(75) 19_555 1_555 22_555
H1 H3 H1 56.9(11) 19_555 1_555 15_555
H1 H3 H3 67.83(24) 19_555 1_555 14_555
H1 H3 H2 91.8(14) 19_555 1_555 4_555
H1 H3 H1 138.35(65) 19_555 1_555 32_455
H1 H3 H2 61.6(14) 19_555 1_555 22_555
H1 H3 H3 109.36(22) 19_555 1_555 10_555
H1 H3 O1 107.10(40) 19_555 1_555 1_555
Ca1 H3 H1 97.77(71) 1_555 1_555 19_555
Ca1 H3 B2 145.69(13) 1_555 1_555 22_555
Ca1 H3 H1 113.35(55) 1_555 1_555 15_555
Ca1 H3 H3 102.1786(26) 1_555 1_555 14_555
Ca1 H3 H2 53.98(11) 1_555 1_555 4_555
Ca1 H3 H1 123.83(44) 1_555 1_555 32_455
Ca1 H3 H2 158.05(54) 1_555 1_555 22_555
Ca1 H3 H3 75.2122(23) 1_555 1_555 10_555
Ca1 H3 O1 37.4372(22) 1_555 1_555 1_555
H2 H3 Ca1 49.83(15) 1_555 1_555 1_555
H2 H3 H1 142.32(46) 1_555 1_555 19_555
H2 H3 B2 161.60(43) 1_555 1_555 22_555
H2 H3 H1 145.6(15) 1_555 1_555 15_555
H2 H3 H3 97.50(69) 1_555 1_555 14_555
H2 H3 H2 55.1(12) 1_555 1_555 4_555
H2 H3 H1 76.15(34) 1_555 1_555 32_455
H2 H3 H2 144.61(51) 1_555 1_555 22_555
H2 H3 H3 83.12(69) 1_555 1_555 10_555
H2 H3 O1 61.05(55) 1_555 1_555 1_555
H1 H3 H2 51.6(10) 7_555 1_555 1_555
H1 H3 Ca1 93.24(68) 7_555 1_555 1_555
H1 H3 H1 127.04(24) 7_555 1_555 19_555
H1 H3 B2 110.41(60) 7_555 1_555 22_555
H1 H3 H1 152.91(45) 7_555 1_555 15_555
H1 H3 H3 59.20(33) 7_555 1_555 14_555
H1 H3 H2 55.1(12) 7_555 1_555 4_555
H1 H3 H1 55.5(11) 7_555 1_555 32_455
H1 H3 H2 94.0(14) 7_555 1_555 22_555
H1 H3 H3 123.54(34) 7_555 1_555 10_555
H1 H3 O1 112.53(54) 7_555 1_555 1_555
H1 B1 B2 68.66(29) 11_555 1_555 4_555
H1 B1 B2 124.57(47) 11_555 1_555 7_555
H1 B1 B2 68.66(29) 11_555 1_555 3_555
H1 B1 B1 124.57(47) 11_555 1_555 8_555
H1 B1 B1 20.03(59) 11_555 1_555 11_555
H1 B1 H1 101.69(59) 11_555 1_555 1_555
H1 B1 H1 137.29(62) 8_555 1_555 11_555
H1 B1 B2 124.57(47) 8_555 1_555 4_555
H1 B1 B2 68.66(29) 8_555 1_555 7_555
H1 B1 B2 68.66(29) 8_555 1_555 3_555
H1 B1 B1 20.03(59) 8_555 1_555 8_555
H1 B1 B1 124.57(47) 8_555 1_555 11_555
H1 B1 H1 101.69(59) 8_555 1_555 1_555
H2 B1 H1 70.28(17) 3_555 1_555 8_555
H2 B1 H1 70.28(17) 3_555 1_555 11_555
H2 B1 B2 124.57(47) 3_555 1_555 4_555
H2 B1 B2 124.57(47) 3_555 1_555 7_555
H2 B1 B2 20.03(59) 3_555 1_555 3_555
H2 B1 B1 68.66(29) 3_555 1_555 8_555
H2 B1 B1 68.66(29) 3_555 1_555 11_555
H2 B1 H1 101.69(59) 3_555 1_555 1_555
H2 B1 H2 137.29(62) 7_555 1_555 3_555
H2 B1 H1 70.28(17) 7_555 1_555 8_555
H2 B1 H1 137.29(62) 7_555 1_555 11_555
H2 B1 B2 68.66(29) 7_555 1_555 4_555
H2 B1 B2 20.03(59) 7_555 1_555 7_555
H2 B1 B2 124.57(47) 7_555 1_555 3_555
H2 B1 B1 68.66(29) 7_555 1_555 8_555
H2 B1 B1 124.57(47) 7_555 1_555 11_555
H2 B1 H1 101.69(59) 7_555 1_555 1_555
H2 B1 H2 70.28(17) 4_555 1_555 7_555
H2 B1 H2 137.29(62) 4_555 1_555 3_555
H2 B1 H1 137.29(62) 4_555 1_555 8_555
H2 B1 H1 70.28(17) 4_555 1_555 11_555
H2 B1 B2 20.03(59) 4_555 1_555 4_555
H2 B1 B2 68.66(29) 4_555 1_555 7_555
H2 B1 B2 124.57(47) 4_555 1_555 3_555
H2 B1 B1 124.57(47) 4_555 1_555 8_555
H2 B1 B1 68.66(29) 4_555 1_555 11_555
H2 B1 H1 101.69(59) 4_555 1_555 1_555
B1 B1 H2 53.93(54) 7_555 1_555 4_555
B1 B1 H2 89.24(51) 7_555 1_555 7_555
B1 B1 H2 89.24(51) 7_555 1_555 3_555
B1 B1 H1 110.03(59) 7_555 1_555 8_555
B1 B1 H1 53.93(54) 7_555 1_555 11_555
B1 B1 H2 89.24(51) 4_555 1_555 4_555
B1 B1 H2 53.93(54) 4_555 1_555 7_555
B1 B1 H2 89.24(51) 4_555 1_555 3_555
B1 B1 H1 53.93(54) 4_555 1_555 8_555
B1 B1 H1 110.03(59) 4_555 1_555 11_555
B2 B1 H2 110.03(59) 11_555 1_555 4_555
B2 B1 H2 89.24(51) 11_555 1_555 7_555
B2 B1 H2 53.93(54) 11_555 1_555 3_555
B2 B1 H1 53.93(54) 11_555 1_555 8_555
B2 B1 H1 89.24(51) 11_555 1_555 11_555
B2 B1 H2 53.93(54) 1_555 1_555 4_555
B2 B1 H2 53.93(54) 1_555 1_555 7_555
B2 B1 H2 110.03(59) 1_555 1_555 3_555
B2 B1 H1 89.24(51) 1_555 1_555 8_555
B2 B1 H1 89.24(51) 1_555 1_555 11_555
B2 B1 H2 89.24(51) 8_555 1_555 4_555
B2 B1 H2 110.03(59) 8_555 1_555 7_555
B2 B1 H2 53.93(54) 8_555 1_555 3_555
B2 B1 H1 89.24(51) 8_555 1_555 8_555
B2 B1 H1 53.93(54) 8_555 1_555 11_555
H1 B2 B1 124.57(47) 4_555 1_555 7_555
H1 B2 B1 20.03(59) 4_555 1_555 4_555
H1 B2 B2 124.57(47) 4_555 1_555 4_555
H1 B2 B2 68.66(29) 4_555 1_555 7_555
H1 B2 B1 68.66(29) 4_555 1_555 3_555
H1 B2 H2 101.69(59) 4_555 1_555 1_555
H1 B2 H1 70.28(17) 3_555 1_555 4_555
H1 B2 B1 68.66(29) 3_555 1_555 7_555
H1 B2 B1 68.66(29) 3_555 1_555 4_555
H1 B2 B2 124.57(47) 3_555 1_555 4_555
H1 B2 B2 124.57(47) 3_555 1_555 7_555
H1 B2 B1 20.03(59) 3_555 1_555 3_555
H1 B2 H2 101.69(59) 3_555 1_555 1_555
H2 B2 H1 137.29(62) 7_555 1_555 3_555
H2 B2 H1 70.28(17) 7_555 1_555 4_555
H2 B2 B1 124.57(47) 7_555 1_555 7_555
H2 B2 B1 68.66(29) 7_555 1_555 4_555
H2 B2 B2 68.66(29) 7_555 1_555 4_555
H2 B2 B2 20.03(59) 7_555 1_555 7_555
H2 B2 B1 124.57(47) 7_555 1_555 3_555
H2 B2 H2 101.69(59) 7_555 1_555 1_555
H2 B2 H2 70.28(17) 4_555 1_555 7_555
H2 B2 H1 137.29(62) 4_555 1_555 3_555
H2 B2 H1 137.29(62) 4_555 1_555 4_555
H2 B2 B1 68.66(29) 4_555 1_555 7_555
H2 B2 B1 124.57(47) 4_555 1_555 4_555
H2 B2 B2 20.03(59) 4_555 1_555 4_555
H2 B2 B2 68.66(29) 4_555 1_555 7_555
H2 B2 B1 124.57(47) 4_555 1_555 3_555
H2 B2 H2 101.69(59) 4_555 1_555 1_555
H1 B2 H2 70.28(17) 7_555 1_555 4_555
H1 B2 H2 137.29(62) 7_555 1_555 7_555
H1 B2 H1 70.28(17) 7_555 1_555 3_555
H1 B2 H1 137.29(62) 7_555 1_555 4_555
H1 B2 B1 20.03(59) 7_555 1_555 7_555
H1 B2 B1 124.57(47) 7_555 1_555 4_555
H1 B2 B2 68.66(29) 7_555 1_555 4_555
H1 B2 B2 124.57(47) 7_555 1_555 7_555
H1 B2 B1 68.66(29) 7_555 1_555 3_555
H1 B2 H2 101.69(59) 7_555 1_555 1_555
B1 B2 H1 110.03(59) 8_555 1_555 7_555
B1 B2 H2 89.24(51) 8_555 1_555 4_555
B1 B2 H2 53.93(54) 8_555 1_555 7_555
B1 B2 H1 89.24(51) 8_555 1_555 3_555
B1 B2 H1 53.93(54) 8_555 1_555 4_555
B1 B2 H1 53.93(54) 11_555 1_555 7_555
B1 B2 H2 53.93(54) 11_555 1_555 4_555
B1 B2 H2 89.24(51) 11_555 1_555 7_555
B1 B2 H1 89.24(51) 11_555 1_555 3_555
B1 B2 H1 110.03(59) 11_555 1_555 4_555
B1 B2 H1 89.24(51) 1_555 1_555 7_555
B1 B2 H2 53.93(54) 1_555 1_555 4_555
B1 B2 H2 53.93(54) 1_555 1_555 7_555
B1 B2 H1 110.03(59) 1_555 1_555 3_555
B1 B2 H1 89.24(51) 1_555 1_555 4_555
B2 B2 H1 89.24(51) 11_555 1_555 7_555
B2 B2 H2 110.03(59) 11_555 1_555 4_555
B2 B2 H2 89.24(51) 11_555 1_555 7_555
B2 B2 H1 53.93(54) 11_555 1_555 3_555
B2 B2 H1 53.93(54) 11_555 1_555 4_555
B2 B2 H1 53.93(54) 8_555 1_555 7_555
B2 B2 H2 89.24(51) 8_555 1_555 4_555
B2 B2 H2 110.03(59) 8_555 1_555 7_555
B2 B2 H1 53.93(54) 8_555 1_555 3_555
B2 B2 H1 89.24(51) 8_555 1_555 4_555
H3 B2 B2 117.47(14) 19_545 1_555 8_555
H3 B2 B2 102.71(22) 19_545 1_555 11_555
H3 B2 B1 155.47(49) 19_545 1_555 1_555
H3 B2 B1 152.57(24) 19_545 1_555 11_555
H3 B2 B1 119.81(46) 19_545 1_555 8_555
H3 B2 H1 108.92(65) 19_545 1_555 7_555
H3 B2 H2 147.20(64) 19_545 1_555 4_555
H3 B2 H2 113.02(63) 19_545 1_555 7_555
H3 B2 H1 63.62(55) 19_545 1_555 3_555
H3 B2 H1 66.24(70) 19_545 1_555 4_555
H3 B2 B1 121.76(44) 19_545 1_555 7_555
H3 B2 B1 83.95(44) 19_545 1_555 4_555
H3 B2 B2 167.12(31) 19_545 1_555 4_555
H3 B2 B2 125.76(53) 19_545 1_555 7_555
H3 B2 B1 81.881(93) 19_545 1_555 3_555
H3 B2 H2 45.60(20) 19_545 1_555 1_555
Ca1 B2 H3 97.06(16) 1_555 1_555 19_545
Ca1 B2 B2 144.979(91) 1_555 1_555 8_555
Ca1 B2 B2 144.979(90) 1_555 1_555 11_555
Ca1 B2 B1 91.16(11) 1_555 1_555 1_555
Ca1 B2 B1 108.982(91) 1_555 1_555 11_555
Ca1 B2 B1 108.982(90) 1_555 1_555 8_555
Ca1 B2 H1 111.35(30) 1_555 1_555 7_555
Ca1 B2 H2 56.26(47) 1_555 1_555 4_555
Ca1 B2 H2 56.26(47) 1_555 1_555 7_555
Ca1 B2 H1 158.82(60) 1_555 1_555 3_555
Ca1 B2 H1 111.35(30) 1_555 1_555 4_555
Ca1 B2 B1 120.406(38) 1_555 1_555 7_555
Ca1 B2 B1 120.406(35) 1_555 1_555 4_555
Ca1 B2 B2 72.984(94) 1_555 1_555 4_555
Ca1 B2 B2 72.984(92) 1_555 1_555 7_555
Ca1 B2 B1 178.84(11) 1_555 1_555 3_555
Ca1 B2 H2 57.13(11) 1_555 1_555 1_555
B1 H1 B1 38.25(59) 8_555 1_555 1_555
B1 H1 B1 72.1(11) 11_555 1_555 8_555
B1 H1 B1 38.25(59) 11_555 1_555 1_555
B2 H1 B1 72.1(11) 7_555 1_555 11_555
B2 H1 B1 42.68(58) 7_555 1_555 8_555
B2 H1 B1 38.25(59) 7_555 1_555 1_555
B2 H1 B2 72.1(11) 3_555 1_555 7_555
B2 H1 B1 42.68(58) 3_555 1_555 11_555
B2 H1 B1 42.68(58) 3_555 1_555 8_555
B2 H1 B1 38.25(59) 3_555 1_555 1_555
B2 H1 B2 72.1(11) 4_555 1_555 3_555
B2 H1 B2 42.68(58) 4_555 1_555 7_555
B2 H1 B1 42.68(58) 4_555 1_555 11_555
B2 H1 B1 72.1(11) 4_555 1_555 8_555
B2 H1 B1 38.25(59) 4_555 1_555 1_555
H3 H1 B2 142.71(78) 32_565 1_555 4_555
H3 H1 B2 97.10(16) 32_565 1_555 3_555
H3 H1 B2 166.55(83) 32_565 1_555 7_555
H3 H1 B1 105.72(59) 32_565 1_555 11_555
H3 H1 B1 123.87(42) 32_565 1_555 8_555
H3 H1 B1 133.85(69) 32_565 1_555 1_555
H1 H1 H3 74.3(13) 33_565 1_555 32_565
H1 H1 B2 100.94(21) 33_565 1_555 4_555
H1 H1 B2 156.12(60) 33_565 1_555 3_555
H1 H1 B2 118.74(35) 33_565 1_555 7_555
H1 H1 B1 117.24(56) 33_565 1_555 11_555
H1 H1 B1 158.23(67) 33_565 1_555 8_555
H1 H1 B1 139.18(42) 33_565 1_555 1_555
H1 H1 H1 102.13(43) 11_555 1_555 33_565
H1 H1 H3 89.37(82) 11_555 1_555 32_565
H1 H1 B2 54.859(86) 11_555 1_555 4_555
H1 H1 B2 54.859(85) 11_555 1_555 3_555
H1 H1 B2 90.76(51) 11_555 1_555 7_555
H1 H1 B1 20.03(59) 11_555 1_555 11_555
H1 H1 B1 90.76(51) 11_555 1_555 8_555
H1 H1 B1 58.2825(12) 11_555 1_555 1_555
H1 H1 H1 108.0000(71) 8_555 1_555 11_555
H1 H1 H1 149.02(53) 8_555 1_555 33_565
H1 H1 H3 112.49(63) 8_555 1_555 32_565
H1 H1 B2 90.76(51) 8_555 1_555 4_555
H1 H1 B2 54.859(85) 8_555 1_555 3_555
H1 H1 B2 54.859(86) 8_555 1_555 7_555
H1 H1 B1 90.76(51) 8_555 1_555 11_555
H1 H1 B1 20.03(59) 8_555 1_555 8_555
H2 H1 H1 146.90(73) 3_555 1_555 33_565
H2 H1 H3 77.68(62) 3_555 1_555 32_565
H2 H1 B2 90.76(51) 3_555 1_555 4_555
H2 H1 B2 20.03(59) 3_555 1_555 3_555
H2 H1 B2 90.76(51) 3_555 1_555 7_555
H2 H1 B1 54.859(85) 3_555 1_555 11_555
H2 H1 B1 54.859(85) 3_555 1_555 8_555
H2 H1 H1 104.00(73) 7_555 1_555 33_565
H2 H1 H3 162.37(82) 7_555 1_555 32_565
H2 H1 B2 54.859(85) 7_555 1_555 4_555
H2 H1 B2 90.76(51) 7_555 1_555 3_555
H2 H1 B2 20.03(59) 7_555 1_555 7_555
H2 H1 B1 90.76(51) 7_555 1_555 11_555
H2 H1 B1 54.859(87) 7_555 1_555 8_555
H2 H1 H1 80.91(43) 4_555 1_555 33_565
H2 H1 H3 135.22(74) 4_555 1_555 32_565
H2 H1 B2 20.03(59) 4_555 1_555 4_555
H2 H1 B2 90.76(51) 4_555 1_555 3_555
H2 H1 B2 54.859(85) 4_555 1_555 7_555
H2 H1 B1 54.859(87) 4_555 1_555 11_555
H2 H1 B1 90.76(51) 4_555 1_555 8_555
H2 H1 B1 58.2825(98) 4_555 1_555 1_555
H3 H1 H2 121.54(66) 30_565 1_555 4_555
H3 H1 H2 157.69(70) 30_565 1_555 7_555
H3 H1 H2 49.69(70) 30_565 1_555 3_555
H3 H1 H1 101.65(52) 30_565 1_555 8_555
H3 H1 H1 63.36(75) 30_565 1_555 11_555
H3 H1 H1 98.1(14) 30_565 1_555 33_565
H3 H1 H3 31.90(16) 30_565 1_555 32_565
H3 H1 B2 117.76(91) 30_565 1_555 4_555
H3 H1 B2 67.30(27) 30_565 1_555 3_555
H3 H1 B2 139.3(13) 30_565 1_555 7_555
H3 H1 B1 76.03(52) 30_565 1_555 11_555
H3 H1 B1 103.42(60) 30_565 1_555 8_555
H3 H1 B1 102.19(81) 30_565 1_555 1_555
H3 H1 H3 135.89(86) 22_655 1_555 30_565
H3 H1 H2 102.54(40) 22_655 1_555 4_555
H3 H1 H2 48.65(72) 22_655 1_555 7_555
H3 H1 H2 118.01(50) 22_655 1_555 3_555
H3 H1 H1 59.69(67) 22_655 1_555 8_555
H3 H1 H1 156.30(80) 22_655 1_555 11_555
H3 H1 H1 89.60(17) 22_655 1_555 33_565
H3 H1 H3 113.8(12) 22_655 1_555 32_565
H3 H1 B2 103.01(66) 22_655 1_555 4_555
H3 H1 B2 114.13(87) 22_655 1_555 3_555
H3 H1 B2 65.55(44) 22_655 1_555 7_555
H3 H1 B1 137.2(14) 22_655 1_555 11_555
H3 H1 B1 72.52(52) 22_655 1_555 8_555
H3 H1 B1 99.58(87) 22_655 1_555 1_555
O1 H1 H3 131.4(12) 30_565 1_555 22_655
O1 H1 H3 18.75(13) 30_565 1_555 30_565
O1 H1 H2 121.84(67) 30_565 1_555 4_555
O1 H1 H2 176.19(53) 30_565 1_555 7_555
O1 H1 H2 68.40(58) 30_565 1_555 3_555
O1 H1 H1 116.38(46) 30_565 1_555 8_555
O1 H1 H1 71.54(79) 30_565 1_555 11_555
O1 H1 H1 79.7(13) 30_565 1_555 33_565
O1 H1 H3 17.85(11) 30_565 1_555 32_565
O1 H1 B2 125.50(75) 30_565 1_555 4_555
O1 H1 B2 85.92(20) 30_565 1_555 3_555
O1 H1 B2 157.4(13) 30_565 1_555 7_555
O1 H1 B1 88.07(53) 30_565 1_555 11_555
O1 H1 B1 121.34(43) 30_565 1_555 8_555
O1 H1 B1 119.26(74) 30_565 1_555 1_555
H2 H1 O1 64.87(67) 24_655 1_555 30_565
H2 H1 H3 67.93(33) 24_655 1_555 22_655
H2 H1 H3 68.68(72) 24_655 1_555 30_565
H2 H1 H2 167.08(13) 24_655 1_555 4_555
H2 H1 H2 114.08(53) 24_655 1_555 7_555
H2 H1 H2 84.587(35) 24_655 1_555 3_555
H2 H1 H1 75.36(49) 24_655 1_555 8_555
H2 H1 H1 131.62(35) 24_655 1_555 11_555
H2 H1 H1 90.07(54) 24_655 1_555 33_565
H2 H1 H3 48.95(60) 24_655 1_555 32_565
H2 H1 B2 165.88(86) 24_655 1_555 4_555
H2 H1 B2 101.05(40) 24_655 1_555 3_555
H2 H1 B2 123.87(48) 24_655 1_555 7_555
H2 H1 B1 138.06(17) 24_655 1_555 11_555
H2 H1 B1 94.38(48) 24_655 1_555 8_555
H2 H1 B1 130.29(37) 24_655 1_555 1_555
H3 H1 H2 102.91(57) 4_555 1_555 24_655
H3 H1 O1 129.3(12) 4_555 1_555 30_565
H3 H1 H3 52.96(24) 4_555 1_555 22_655
H3 H1 H3 148.0(13) 4_555 1_555 30_565
H3 H1 H2 64.20(55) 4_555 1_555 4_555
H3 H1 H2 54.33(66) 4_555 1_555 7_555
H3 H1 H2 162.31(67) 4_555 1_555 3_555
H3 H1 H1 105.94(49) 4_555 1_555 8_555
H3 H1 H1 120.93(43) 4_555 1_555 11_555
H3 H1 H1 50.19(12) 4_555 1_555 33_565
H3 H1 H3 119.4(13) 4_555 1_555 32_565
H3 H1 B2 78.11(24) 4_555 1_555 4_555
H3 H1 B2 143.5(13) 4_555 1_555 3_555
H3 H1 B2 71.72(26) 4_555 1_555 7_555
H3 H1 B1 119.00(67) 4_555 1_555 11_555
H3 H1 B1 108.10(58) 4_555 1_555 8_555
H3 H1 B1 105.97(70) 4_555 1_555 1_555
H3 H2 B2 117.37(88) 19_545 1_555 1_555
B2 H2 H3 123.85(84) 7_555 1_555 19_545
B2 H2 B2 38.25(59) 7_555 1_555 1_555
B2 H2 B2 42.68(58) 4_555 1_555 7_555
B2 H2 H3 155.5(14) 4_555 1_555 19_545
B2 H2 B2 38.25(59) 4_555 1_555 1_555
B1 H2 B2 72.1(11) 3_555 1_555 4_555
B1 H2 B2 72.1(11) 3_555 1_555 7_555
B1 H2 H3 84.29(33) 3_555 1_555 19_545
B1 H2 B2 38.25(59) 3_555 1_555 1_555
B1 H2 B1 42.68(58) 4_555 1_555 3_555
B1 H2 B2 72.1(11) 4_555 1_555 4_555
B1 H2 B2 42.68(58) 4_555 1_555 7_555
B1 H2 H3 86.16(55) 4_555 1_555 19_545
B1 H2 B2 38.25(59) 4_555 1_555 1_555
B1 H2 B1 72.1(11) 7_555 1_555 4_555
B1 H2 B1 42.68(58) 7_555 1_555 3_555
B1 H2 B2 42.68(58) 7_555 1_555 4_555
B1 H2 B2 72.1(11) 7_555 1_555 7_555
B1 H2 H3 120.29(62) 7_555 1_555 19_545
B1 H2 B2 38.25(59) 7_555 1_555 1_555
Ca1 H2 B1 112.54(71) 1_555 1_555 7_555
Ca1 H2 B1 112.54(71) 1_555 1_555 4_555
Ca1 H2 B1 142.9(14) 1_555 1_555 3_555
Ca1 H2 B2 73.35(35) 1_555 1_555 4_555
Ca1 H2 B2 73.35(35) 1_555 1_555 7_555
Ca1 H2 H3 127.1(13) 1_555 1_555 19_545
Ca1 H2 B2 104.62(86) 1_555 1_555 1_555
H3 H2 Ca1 67.33(46) 7_555 1_555 1_555
H3 H2 B1 158.3(14) 7_555 1_555 7_555
H3 H2 B1 87.66(34) 7_555 1_555 4_555
H3 H2 B1 123.96(46) 7_555 1_555 3_555
H3 H2 B2 123.93(58) 7_555 1_555 4_555
H3 H2 B2 87.64(45) 7_555 1_555 7_555
H3 H2 H3 64.52(60) 7_555 1_555 19_545
H3 H2 B2 120.01(81) 7_555 1_555 1_555
H2 H2 H3 70.54(73) 7_555 1_555 7_555
H2 H2 Ca1 57.77(69) 7_555 1_555 1_555
H2 H2 B1 90.76(51) 7_555 1_555 7_555
H2 H2 B1 54.859(86) 7_555 1_555 4_555
H2 H2 B1 90.76(51) 7_555 1_555 3_555
H2 H2 B2 54.859(85) 7_555 1_555 4_555
H2 H2 B2 20.03(59) 7_555 1_555 7_555
H2 H2 H3 120.73(74) 7_555 1_555 19_545
H2 H2 B2 58.2825(79) 7_555 1_555 1_555
H2 H2 H3 119.36(40) 4_555 1_555 7_555
H2 H2 Ca1 57.77(69) 4_555 1_555 1_555
H2 H2 B1 54.859(86) 4_555 1_555 7_555
H2 H2 B1 90.76(51) 4_555 1_555 4_555
H2 H2 B1 90.76(51) 4_555 1_555 3_555
H2 H2 B2 20.03(59) 4_555 1_555 4_555
H2 H2 B2 54.859(85) 4_555 1_555 7_555
H2 H2 H3 174.98(78) 4_555 1_555 19_545
H2 H2 B2 58.2825(79) 4_555 1_555 1_555
H1 H2 H3 119.40(27) 3_555 1_555 7_555
H1 H2 Ca1 162.90(86) 3_555 1_555 1_555
H1 H2 B1 54.859(86) 3_555 1_555 7_555
H1 H2 B1 54.859(86) 3_555 1_555 4_555
H1 H2 B1 20.03(59) 3_555 1_555 3_555
H1 H2 B2 90.76(51) 3_555 1_555 4_555
H1 H2 B2 90.76(51) 3_555 1_555 7_555
H1 H2 H3 66.98(75) 3_555 1_555 19_545
H1 H2 B2 58.283(17) 3_555 1_555 1_555
H1 H2 H3 70.56(65) 4_555 1_555 7_555
H1 H2 Ca1 112.77(41) 4_555 1_555 1_555
H1 H2 B1 90.76(51) 4_555 1_555 7_555
H1 H2 B1 20.03(59) 4_555 1_555 4_555
H1 H2 B1 54.859(86) 4_555 1_555 3_555
H1 H2 B2 90.76(51) 4_555 1_555 4_555
H1 H2 B2 54.859(85) 4_555 1_555 7_555
H1 H2 H3 69.74(89) 4_555 1_555 19_545
H1 H2 B2 58.2825(98) 4_555 1_555 1_555
H1 H2 H3 178.29(79) 7_555 1_555 7_555
H1 H2 Ca1 112.77(41) 7_555 1_555 1_555
H1 H2 B1 20.03(59) 7_555 1_555 7_555
H1 H2 B1 90.76(51) 7_555 1_555 4_555
H1 H2 B1 54.859(86) 7_555 1_555 3_555
H1 H2 B2 54.859(85) 7_555 1_555 4_555
H1 H2 B2 90.76(51) 7_555 1_555 7_555
H1 H2 H3 116.02(60) 7_555 1_555 19_545
H1 H2 B2 58.2825(98) 7_555 1_555 1_555
O1 H2 H1 81.31(51) 1_555 1_555 7_555
O1 H2 H1 161.86(22) 1_555 1_555 4_555
O1 H2 H1 136.20(21) 1_555 1_555 3_555
O1 H2 H2 62.48(74) 1_555 1_555 4_555
O1 H2 H2 102.63(40) 1_555 1_555 7_555
O1 H2 H3 99.82(96) 1_555 1_555 7_555
O1 H2 Ca1 49.23(32) 1_555 1_555 1_555
O1 H2 B1 94.91(31) 1_555 1_555 7_555
O1 H2 B1 152.5(11) 1_555 1_555 4_555
O1 H2 B1 136.14(63) 1_555 1_555 3_555
O1 H2 B2 81.91(35) 1_555 1_555 4_555
O1 H2 B2 110.78(42) 1_555 1_555 7_555
O1 H2 H3 121.0(15) 1_555 1_555 19_545
O1 H2 B2 119.08(76) 1_555 1_555 1_555
O1 H2 O1 86.50(70) 7_555 1_555 1_555
O1 H2 H1 160.60(30) 7_555 1_555 7_555
O1 H2 H1 80.12(50) 7_555 1_555 4_555
O1 H2 H1 136.05(23) 7_555 1_555 3_555
O1 H2 H2 100.94(41) 7_555 1_555 4_555
O1 H2 H2 60.05(74) 7_555 1_555 7_555
O1 H2 H3 19.17(13) 7_555 1_555 7_555
O1 H2 Ca1 48.43(30) 7_555 1_555 1_555
O1 H2 B1 150.2(11) 7_555 1_555 7_555
O1 H2 B1 93.22(31) 7_555 1_555 4_555
O1 H2 B1 134.83(67) 7_555 1_555 3_555
O1 H2 B2 108.61(43) 7_555 1_555 4_555
O1 H2 B2 79.49(34) 7_555 1_555 7_555
O1 H2 H3 83.21(76) 7_555 1_555 19_545
O1 H2 B2 116.72(76) 7_555 1_555 1_555
H1 H2 O1 95.39(54) 36_455 1_555 7_555
H1 H2 O1 69.38(83) 36_455 1_555 1_555
H1 H2 H1 94.36(39) 36_455 1_555 7_555
H1 H2 H1 123.79(36) 36_455 1_555 4_555
H1 H2 H1 92.44(10) 36_455 1_555 3_555
H1 H2 H2 127.61(40) 36_455 1_555 4_555
H1 H2 H2 155.10(26) 36_455 1_555 7_555
H1 H2 H3 87.25(46) 36_455 1_555 7_555
H1 H2 Ca1 103.88(91) 36_455 1_555 1_555
H1 H2 B1 113.02(79) 36_455 1_555 7_555
H1 H2 B1 137.78(19) 36_455 1_555 4_555
H1 H2 B1 111.52(53) 36_455 1_555 3_555
H1 H2 B2 141.26(71) 36_455 1_555 4_555
H1 H2 B2 174.83(46) 36_455 1_555 7_555
H1 H2 H3 54.16(50) 36_455 1_555 19_545
H1 H2 B2 146.50(23) 36_455 1_555 1_555
H3 H2 H1 73.62(87) 1_555 1_555 36_455
H3 H2 O1 102.71(68) 1_555 1_555 7_555
H3 H2 O1 17.105(71) 1_555 1_555 1_555
H3 H2 H1 64.23(52) 1_555 1_555 7_555
H3 H2 H1 162.32(71) 1_555 1_555 4_555
H3 H2 H1 120.96(33) 1_555 1_555 3_555
H3 H2 H2 54.34(70) 1_555 1_555 4_555
H3 H2 H2 105.94(46) 1_555 1_555 7_555
H3 H2 H3 116.87(97) 1_555 1_555 7_555
H3 H2 Ca1 60.66(29) 1_555 1_555 1_555
H3 H2 B1 78.14(28) 1_555 1_555 7_555
H3 H2 B1 143.6(13) 1_555 1_555 4_555
H3 H2 B1 119.03(66) 1_555 1_555 3_555
H3 H2 B2 71.74(37) 1_555 1_555 4_555
H3 H2 B2 108.11(60) 1_555 1_555 7_555
H3 H2 H3 127.8(13) 1_555 1_555 19_545
H3 H2 B2 105.99(75) 1_555 1_555 1_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ca1 H2 2.602(10) 1_555 4_555
Ca1 H2 2.602(10) 1_555 7_555
Ca1 H2 2.602(10) 1_555 9_555
Ca1 H2 2.602(10) 1_555 10_555
Ca1 H2 2.602(10) 1_555 2_555
Ca1 H2 2.602(10) 1_555 1_555
Ca1 B2 2.9974(29) 1_555 7_555
Ca1 B2 2.9974(29) 1_555 4_555
Ca1 B2 2.9974(29) 1_555 9_555
Ca1 B2 2.9974(29) 1_555 10_555
Ca1 B2 2.9974(29) 1_555 2_555
Ca1 B2 2.9974(29) 1_555 1_555
O1 H2 2.851(21) 1_555 1_555
O1 H2 2.851(21) 1_555 10_555
O1 H2 2.918(20) 1_555 9_555
O1 H2 2.918(20) 1_555 4_555
O1 H1 2.979(21) 1_555 15_555
O1 H1 2.979(21) 1_555 32_455
H3 H2 2.368(19) 1_555 22_555
H3 H1 2.545(28) 1_555 32_455
H3 H2 2.748(22) 1_555 4_555
H3 H1 2.858(11) 1_555 15_555
H3 B2 2.9430(49) 1_555 22_555
H3 H1 2.959(18) 1_555 19_555
H3 H2 3.189(15) 1_555 1_555
H3 H1 3.190(11) 1_555 7_555
B1 H1 0.970(40) 1_555 1_555
B1 B1 1.7543(55) 1_555 11_555
B1 B1 1.7543(55) 1_555 8_555
B1 B2 1.7543(55) 1_555 3_555
B1 B2 1.7543(55) 1_555 7_555
B1 B2 1.7543(55) 1_555 4_555
B1 H1 2.410(32) 1_555 11_555
B1 H1 2.410(32) 1_555 8_555
B1 H2 2.410(32) 1_555 3_555
B1 H2 2.410(32) 1_555 7_555
B1 H2 2.410(32) 1_555 4_555
B1 B1 2.8385(89) 1_555 7_555
B1 B1 2.8385(89) 1_555 4_555
B1 B2 2.8385(89) 1_555 11_555
B1 B2 2.8385(89) 1_555 1_555
B1 B2 2.8385(89) 1_555 8_555
B2 H2 0.970(40) 1_555 1_555
B2 B1 1.7543(55) 1_555 3_555
B2 B2 1.7543(55) 1_555 7_555
B2 B2 1.7543(55) 1_555 4_555
B2 B1 1.7543(55) 1_555 4_555
B2 B1 1.7543(55) 1_555 7_555
B2 H1 2.410(32) 1_555 4_555
B2 H1 2.410(32) 1_555 3_555
B2 H2 2.410(32) 1_555 7_555
B2 H2 2.410(32) 1_555 4_555
B2 H1 2.410(32) 1_555 7_555
B2 B1 2.8385(89) 1_555 8_555
B2 B1 2.8385(89) 1_555 11_555
B2 B1 2.8385(89) 1_555 1_555
B2 B2 2.8385(89) 1_555 11_555
B2 B2 2.8385(89) 1_555 8_555
B2 H3 2.9430(54) 1_555 19_545
B2 Ca1 2.9974(32) 1_555 1_555
H1 B1 0.970(40) 1_555 1_555
H1 B1 2.410(32) 1_555 8_555
H1 B1 2.410(32) 1_555 11_555
H1 B2 2.410(32) 1_555 7_555
H1 B2 2.410(32) 1_555 3_555
H1 B2 2.410(32) 1_555 4_555
H1 H3 2.545(28) 1_555 32_565
H1 H1 2.731(62) 1_555 33_565
H1 H1 2.775(42) 1_555 11_555
H1 H1 2.775(42) 1_555 8_555
H1 H2 2.775(42) 1_555 3_555
H1 H2 2.775(42) 1_555 7_555
H1 H2 2.775(42) 1_555 4_555
H1 H3 2.858(11) 1_555 30_565
H1 H3 2.959(18) 1_555 22_655
H1 O1 2.979(21) 1_555 30_565
H1 H2 3.058(61) 1_555 24_655
H1 H3 3.190(11) 1_555 4_555
H2 B2 0.970(40) 1_555 1_555
H2 H3 2.368(19) 1_555 19_545
H2 B2 2.410(32) 1_555 7_555
H2 B2 2.410(32) 1_555 4_555
H2 B1 2.410(32) 1_555 3_555
H2 B1 2.410(32) 1_555 4_555
H2 B1 2.410(32) 1_555 7_555
H2 Ca1 2.602(10) 1_555 1_555
H2 H3 2.748(22) 1_555 7_555
H2 H2 2.775(42) 1_555 7_555
H2 H2 2.775(42) 1_555 4_555
H2 H1 2.775(42) 1_555 3_555
H2 H1 2.775(42) 1_555 4_555
H2 H1 2.775(42) 1_555 7_555
H2 O1 2.851(21) 1_555 1_555
H2 O1 2.918(20) 1_555 7_555
H2 H1 3.058(61) 1_555 36_455
H2 H3 3.189(15) 1_555 1_555
loop_
_pd_proc_point_id
_pd_proc_2theta_corrected
_pd_proc_intensity_net
_pd_calc_intensity_net
_pd_proc_ls_weight
1 10.000 245 218 0.00408
2 10.010 237 218 0.00422
3 10.020 257 218 0.00389
4 10.030 257 218 0.00389
5 10.040 240 219 0.00417
6 10.050 216 219 0.00463
7 10.060 250 219 0.00400
8 10.070 265 219 0.00377
9 10.080 234 220 0.00427
10 10.090 253 220 0.00395
11 10.100 223 220 0.00448
12 10.110 220 220 0.00455
13 10.120 253 220 0.00395
14 10.130 246 221 0.00407
15 10.140 224 221 0.00446
16 10.150 210 221 0.00476
17 10.160 265 221 0.00377
18 10.170 225 222 0.00444
19 10.180 258 222 0.00388
20 10.190 261 222 0.00383
21 10.200 247 222 0.00405
22 10.210 212 223 0.00472
23 10.220 261 223 0.00383
24 10.230 250 223 0.00400
25 10.240 233 223 0.00429
26 10.250 223 223 0.00448
27 10.260 244 224 0.00410
28 10.270 224 224 0.00446
29 10.280 243 224 0.00412
30 10.290 253 224 0.00395
31 10.300 239 225 0.00418
32 10.310 252 225 0.00397
33 10.320 227 225 0.00441
34 10.330 226 225 0.00442
35 10.340 238 226 0.00420
36 10.350 211 226 0.00474
37 10.360 217 226 0.00461
38 10.370 217 226 0.00461
39 10.380 273 226 0.00366
40 10.390 218 227 0.00459
41 10.400 238 227 0.00420
42 10.410 212 227 0.00472
43 10.420 233 227 0.00429
44 10.430 221 228 0.00452
45 10.440 256 228 0.00391
46 10.450 224 228 0.00446
47 10.460 231 228 0.00433
48 10.470 267 229 0.00375
49 10.480 218 229 0.00459
50 10.490 195 229 0.00513
51 10.500 223 229 0.00448
52 10.510 242 230 0.00413
53 10.520 240 230 0.00417
54 10.530 220 230 0.00455
55 10.540 235 230 0.00426
56 10.550 233 231 0.00429
57 10.560 252 231 0.00397
58 10.570 252 231 0.00397
59 10.580 240 231 0.00417
60 10.590 205 232 0.00488
61 10.600 237 232 0.00422
62 10.610 234 232 0.00427
63 10.620 248 232 0.00403
64 10.630 217 233 0.00461
65 10.640 239 233 0.00418
66 10.650 244 233 0.00410
67 10.660 244 234 0.00410
68 10.670 270 234 0.00370
69 10.680 257 235 0.00389
70 10.690 232 235 0.00431
71 10.700 236 235 0.00424
72 10.710 248 236 0.00403
73 10.720 246 236 0.00407
74 10.730 246 236 0.00407
75 10.740 223 236 0.00448
76 10.750 238 237 0.00420
77 10.760 229 237 0.00437
78 10.770 256 237 0.00391
79 10.780 271 237 0.00369
80 10.790 246 238 0.00407
81 10.800 251 238 0.00398
82 10.810 264 238 0.00379
83 10.820 242 238 0.00413
84 10.830 238 238 0.00420
85 10.840 244 239 0.00410
86 10.850 247 239 0.00405
87 10.860 245 239 0.00408
88 10.870 252 239 0.00397
89 10.880 279 240 0.00358
90 10.890 254 240 0.00394
91 10.900 231 240 0.00433
92 10.910 271 240 0.00369
93 10.920 219 241 0.00457
94 10.930 238 241 0.00420
95 10.940 210 241 0.00476
96 10.950 253 241 0.00395
97 10.960 240 242 0.00417
98 10.970 246 242 0.00407
99 10.980 247 242 0.00405
100 10.990 258 242 0.00388
101 11.000 269 242 0.00372
102 11.010 256 243 0.00391
103 11.020 256 243 0.00391
104 11.030 255 243 0.00392
105 11.040 207 243 0.00483
106 11.050 267 244 0.00375
107 11.060 235 244 0.00426
108 11.070 270 244 0.00370
109 11.080 237 244 0.00422
110 11.090 265 245 0.00377
111 11.100 220 245 0.00455
112 11.110 242 245 0.00413
113 11.120 230 245 0.00435
114 11.130 266 246 0.00376
115 11.140 216 246 0.00463
116 11.150 236 246 0.00424
117 11.160 229 246 0.00437
118 11.170 215 246 0.00465
119 11.180 258 247 0.00388
120 11.190 255 247 0.00392
121 11.200 261 247 0.00383
122 11.210 234 247 0.00427
123 11.220 229 248 0.00437
124 11.230 245 248 0.00408
125 11.240 245 248 0.00408
126 11.250 245 248 0.00408
127 11.260 222 249 0.00450
128 11.270 266 249 0.00376
129 11.280 244 249 0.00410
130 11.290 252 249 0.00397
131 11.300 259 250 0.00386
132 11.310 224 250 0.00446
133 11.320 209 250 0.00478
134 11.330 267 250 0.00375
135 11.340 249 251 0.00402
136 11.350 244 251 0.00410
137 11.360 237 251 0.00422
138 11.370 265 251 0.00377
139 11.380 259 252 0.00386
140 11.390 253 252 0.00395
141 11.400 233 252 0.00429
142 11.410 234 252 0.00427
143 11.420 221 253 0.00452
144 11.430 254 253 0.00394
145 11.440 245 253 0.00408
146 11.450 241 253 0.00415
147 11.460 250 253 0.00400
148 11.470 245 254 0.00408
149 11.480 267 254 0.00375
150 11.490 250 254 0.00400
151 11.500 251 254 0.00398
152 11.510 252 255 0.00397
153 11.520 251 255 0.00398
154 11.530 242 255 0.00413
155 11.540 256 255 0.00391
156 11.550 268 256 0.00373
157 11.560 243 256 0.00412
158 11.570 250 256 0.00400
159 11.580 277 256 0.00361
160 11.590 255 257 0.00392
161 11.600 237 257 0.00422
162 11.610 263 257 0.00380
163 11.620 264 257 0.00379
164 11.630 234 258 0.00427
165 11.640 241 258 0.00415
166 11.650 244 258 0.00410
167 11.660 265 258 0.00377
168 11.670 256 259 0.00391
169 11.680 256 259 0.00391
170 11.690 270 259 0.00370
171 11.700 228 259 0.00439
172 11.710 266 260 0.00376
173 11.720 254 260 0.00394
174 11.730 260 260 0.00385
175 11.740 248 260 0.00403
176 11.750 245 261 0.00408
177 11.760 254 261 0.00394
178 11.770 251 261 0.00398
179 11.780 258 261 0.00388
180 11.790 262 262 0.00382
181 11.800 246 262 0.00407
182 11.810 238 262 0.00420
183 11.820 243 262 0.00412
184 11.830 254 263 0.00394
185 11.840 282 263 0.00355
186 11.850 256 263 0.00391
187 11.860 259 263 0.00386
188 11.870 249 264 0.00402
189 11.880 273 264 0.00366
190 11.890 263 264 0.00380
191 11.900 276 264 0.00362
192 11.910 289 265 0.00346
193 11.920 261 265 0.00383
194 11.930 229 265 0.00437
195 11.940 248 265 0.00403
196 11.950 238 266 0.00420
197 11.960 236 266 0.00424
198 11.970 255 266 0.00392
199 11.980 238 266 0.00420
200 11.990 245 267 0.00408
201 12.000 251 267 0.00398
202 12.010 276 267 0.00362
203 12.020 277 267 0.00361
204 12.030 252 268 0.00397
205 12.040 299 268 0.00334
206 12.050 245 268 0.00408
207 12.060 228 268 0.00439
208 12.070 249 269 0.00402
209 12.080 263 269 0.00380
210 12.090 255 269 0.00392
211 12.100 262 269 0.00382
212 12.110 269 270 0.00372
213 12.120 270 270 0.00370
214 12.130 268 270 0.00373
215 12.140 265 270 0.00377
216 12.150 269 271 0.00372
217 12.160 259 271 0.00386
218 12.170 288 271 0.00347
219 12.180 277 271 0.00361
220 12.190 264 272 0.00379
221 12.200 266 272 0.00376
222 12.210 276 272 0.00362
223 12.220 261 273 0.00383
224 12.230 279 273 0.00358
225 12.240 257 273 0.00389
226 12.250 270 273 0.00370
227 12.260 274 274 0.00365
228 12.270 255 274 0.00392
229 12.280 275 274 0.00364
230 12.290 272 274 0.00368
231 12.300 236 275 0.00424
232 12.310 255 275 0.00392
233 12.320 254 275 0.00394
234 12.330 273 275 0.00366
235 12.340 286 276 0.00350
236 12.350 273 276 0.00366
237 12.360 291 276 0.00344
238 12.370 230 277 0.00435
239 12.380 269 277 0.00372
240 12.390 259 277 0.00386
241 12.400 274 277 0.00365
242 12.410 250 278 0.00400
243 12.420 296 278 0.00338
244 12.430 283 278 0.00353
245 12.440 267 279 0.00375
246 12.450 278 279 0.00360
247 12.460 282 279 0.00355
248 12.470 236 279 0.00424
249 12.480 286 280 0.00350
250 12.490 250 280 0.00400
251 12.500 288 280 0.00347
252 12.510 294 281 0.00340
253 12.520 273 281 0.00366
254 12.530 267 281 0.00375
255 12.540 270 281 0.00370
256 12.550 285 282 0.00351
257 12.560 296 282 0.00338
258 12.570 261 282 0.00383
259 12.580 260 283 0.00385
260 12.590 271 283 0.00369
261 12.600 288 283 0.00347
262 12.610 288 284 0.00347
263 12.620 292 284 0.00342
264 12.630 235 284 0.00426
265 12.640 265 285 0.00377
266 12.650 278 285 0.00360
267 12.660 301 285 0.00332
268 12.670 290 286 0.00345
269 12.680 289 286 0.00346
270 12.690 285 287 0.00351
271 12.700 306 287 0.00327
272 12.710 294 288 0.00340
273 12.720 279 288 0.00358
274 12.730 258 289 0.00388
275 12.740 290 289 0.00345
276 12.750 297 289 0.00337
277 12.760 296 290 0.00338
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1549 25.480 374 376 0.00267
1550 25.490 383 375 0.00261
1551 25.500 371 375 0.00270
1552 25.510 393 374 0.00254
1553 25.520 380 374 0.00263
1554 25.530 354 373 0.00282
1555 25.540 373 372 0.00268
1556 25.550 357 372 0.00280
1557 25.560 405 372 0.00247
1558 25.570 405 371 0.00247
1559 25.580 361 371 0.00277
1560 25.590 360 370 0.00278
1561 25.600 388 370 0.00258
1562 25.610 378 370 0.00265
1563 25.620 364 369 0.00275
1564 25.630 390 369 0.00256
1565 25.640 369 369 0.00271
1566 25.650 371 368 0.00270
1567 25.660 386 368 0.00259
1568 25.670 357 368 0.00280
1569 25.680 392 367 0.00255
1570 25.690 381 367 0.00262
1571 25.700 349 367 0.00287
1572 25.710 351 367 0.00285
1573 25.720 360 367 0.00278
1574 25.730 395 367 0.00253
1575 25.740 346 366 0.00289
1576 25.750 384 366 0.00260
1577 25.760 355 366 0.00282
1578 25.770 357 366 0.00280
1579 25.780 357 366 0.00280
1580 25.790 352 366 0.00284
1581 25.800 367 366 0.00272
1582 25.810 370 366 0.00270
1583 25.820 390 366 0.00256
1584 25.830 374 366 0.00267
1585 25.840 365 366 0.00274
1586 25.850 355 366 0.00282
1587 25.860 382 366 0.00262
1588 25.870 335 366 0.00299
1589 25.880 373 366 0.00268
1590 25.890 394 366 0.00254
1591 25.900 365 367 0.00274
1592 25.910 403 367 0.00248
1593 25.920 352 367 0.00284
1594 25.930 337 367 0.00297
1595 25.940 352 368 0.00284
1596 25.950 394 368 0.00254
1597 25.960 364 368 0.00275
1598 25.970 343 369 0.00292
1599 25.980 373 369 0.00268
1600 25.990 375 369 0.00267
1601 26.000 386 370 0.00259
1602 26.010 410 370 0.00244
1603 26.020 361 371 0.00277
1604 26.030 370 371 0.00270
1605 26.040 364 372 0.00275
1606 26.050 345 373 0.00290
1607 26.060 380 373 0.00263
1608 26.070 370 374 0.00270
1609 26.080 364 375 0.00275
1610 26.090 369 375 0.00271
1611 26.100 375 376 0.00267
1612 26.110 396 377 0.00253
1613 26.120 359 378 0.00279
1614 26.130 352 379 0.00284
1615 26.140 380 379 0.00263
1616 26.150 383 380 0.00261
1617 26.160 403 381 0.00248
1618 26.170 370 383 0.00270
1619 26.180 376 384 0.00266
1620 26.190 372 385 0.00269
1621 26.200 375 386 0.00267
1622 26.210 408 387 0.00245
1623 26.220 375 388 0.00267
1624 26.230 395 390 0.00253
1625 26.240 392 391 0.00255
1626 26.250 364 392 0.00275
1627 26.260 352 393 0.00284
1628 26.270 383 395 0.00261
1629 26.280 406 396 0.00246
1630 26.290 365 397 0.00274
1631 26.300 390 399 0.00256
1632 26.310 408 400 0.00245
1633 26.320 404 401 0.00248
1634 26.330 378 402 0.00265
1635 26.340 366 404 0.00273
1636 26.350 415 405 0.00241
1637 26.360 385 406 0.00260
1638 26.370 393 407 0.00254
1639 26.380 392 408 0.00255
1640 26.390 396 408 0.00253
1641 26.400 380 409 0.00263
1642 26.410 371 410 0.00270
1643 26.420 379 410 0.00264
1644 26.430 397 411 0.00252
1645 26.440 423 411 0.00236
1646 26.450 414 411 0.00242
1647 26.460 423 411 0.00236
1648 26.470 400 411 0.00250
1649 26.480 371 411 0.00270
1650 26.490 373 411 0.00268
1651 26.500 386 410 0.00259
1652 26.510 349 410 0.00287
1653 26.520 411 409 0.00243
1654 26.530 363 408 0.00275
1655 26.540 392 407 0.00255
1656 26.550 452 406 0.00221
1657 26.560 402 405 0.00249
1658 26.570 398 404 0.00251
1659 26.580 390 403 0.00256
1660 26.590 401 402 0.00249
1661 26.600 398 400 0.00251
1662 26.610 394 399 0.00254
1663 26.620 335 398 0.00299
1664 26.630 416 396 0.00240
1665 26.640 369 395 0.00271
1666 26.650 398 393 0.00251
1667 26.660 363 392 0.00275
1668 26.670 400 391 0.00250
1669 26.680 395 389 0.00253
1670 26.690 350 388 0.00286
1671 26.700 402 387 0.00249
1672 26.710 370 385 0.00270
1673 26.720 380 384 0.00263
1674 26.730 373 383 0.00268
1675 26.740 371 382 0.00270
1676 26.750 369 380 0.00271
1677 26.760 386 379 0.00259
1678 26.770 373 378 0.00268
1679 26.780 403 377 0.00248
1680 26.790 364 376 0.00275
1681 26.800 407 375 0.00246
1682 26.810 382 374 0.00262
1683 26.820 393 374 0.00254
1684 26.830 382 373 0.00262
1685 26.840 333 372 0.00300
1686 26.850 342 371 0.00292
1687 26.860 394 371 0.00254
1688 26.870 363 370 0.00275
1689 26.880 365 370 0.00274
1690 26.890 367 369 0.00272
1691 26.900 378 369 0.00265
1692 26.910 360 368 0.00278
1693 26.920 363 368 0.00275
1694 26.930 353 367 0.00283
1695 26.940 363 367 0.00275
1696 26.950 397 367 0.00252
1697 26.960 369 367 0.00271
1698 26.970 366 367 0.00273
1699 26.980 379 367 0.00264
1700 26.990 350 367 0.00286
1701 27.000 373 367 0.00268
1702 27.010 364 367 0.00275
1703 27.020 362 367 0.00276
1704 27.030 383 367 0.00261
1705 27.040 372 367 0.00269
1706 27.050 365 367 0.00274
1707 27.060 363 367 0.00275
1708 27.070 379 368 0.00264
1709 27.080 393 368 0.00254
1710 27.090 365 369 0.00274
1711 27.100 360 369 0.00278
1712 27.110 397 369 0.00252
1713 27.120 387 370 0.00258
1714 27.130 364 371 0.00275
1715 27.140 391 371 0.00256
1716 27.150 404 372 0.00248
1717 27.160 403 372 0.00248
1718 27.170 372 373 0.00269
1719 27.180 348 374 0.00287
1720 27.190 331 375 0.00302
1721 27.200 356 376 0.00281
1722 27.210 348 376 0.00287
1723 27.220 379 377 0.00264
1724 27.230 384 378 0.00260
1725 27.240 388 379 0.00258
1726 27.250 349 380 0.00287
1727 27.260 346 381 0.00289
1728 27.270 376 382 0.00266
1729 27.280 406 383 0.00246
1730 27.290 375 384 0.00267
1731 27.300 376 385 0.00266
1732 27.310 396 386 0.00253
1733 27.320 350 387 0.00286
1734 27.330 371 388 0.00270
1735 27.340 385 389 0.00260
1736 27.350 354 389 0.00282
1737 27.360 374 390 0.00267
1738 27.370 381 391 0.00262
1739 27.380 368 392 0.00272
1740 27.390 375 392 0.00267
1741 27.400 410 393 0.00244
1742 27.410 376 393 0.00266
1743 27.420 398 393 0.00251
1744 27.430 389 394 0.00257
1745 27.440 358 394 0.00279
1746 27.450 397 394 0.00252
1747 27.460 399 394 0.00251
1748 27.470 392 393 0.00255
1749 27.480 402 393 0.00249
1750 27.490 407 393 0.00246
1751 27.500 344 392 0.00291
1752 27.510 412 392 0.00243
1753 27.520 340 391 0.00294
1754 27.530 387 390 0.00258
1755 27.540 418 389 0.00239
1756 27.550 394 388 0.00254
1757 27.560 399 387 0.00251
1758 27.570 379 386 0.00264
1759 27.580 390 385 0.00256
1760 27.590 347 384 0.00288
1761 27.600 356 383 0.00281
1762 27.610 394 382 0.00254
1763 27.620 349 381 0.00287
1764 27.630 367 379 0.00272
1765 27.640 333 378 0.00300
1766 27.650 367 377 0.00272
1767 27.660 368 376 0.00272
1768 27.670 344 375 0.00291
1769 27.680 358 373 0.00279
1770 27.690 381 372 0.00262
1771 27.700 339 371 0.00295
1772 27.710 328 370 0.00305
1773 27.720 364 369 0.00275
1774 27.730 340 368 0.00294
1775 27.740 301 367 0.00332
1776 27.750 368 366 0.00272
1777 27.760 343 365 0.00292
1778 27.770 382 364 0.00262
1779 27.780 344 363 0.00291
1780 27.790 383 363 0.00261
1781 27.800 335 362 0.00299
1782 27.810 382 361 0.00262
1783 27.820 348 360 0.00287
1784 27.830 382 360 0.00262
1785 27.840 355 359 0.00282
1786 27.850 387 359 0.00258
1787 27.860 332 358 0.00301
1788 27.870 331 358 0.00302
1789 27.880 383 357 0.00261
1790 27.890 333 357 0.00300
1791 27.900 376 356 0.00266
1792 27.910 373 356 0.00268
1793 27.920 390 356 0.00256
1794 27.930 347 355 0.00288
1795 27.940 355 355 0.00282
1796 27.950 339 355 0.00295
1797 27.960 346 355 0.00289
1798 27.970 348 355 0.00287
1799 27.980 357 354 0.00280
1800 27.990 335 354 0.00299
1801 28.000 343 354 0.00292
1802 28.010 345 354 0.00290
1803 28.020 342 354 0.00292
1804 28.030 350 354 0.00286
1805 28.040 341 354 0.00293
1806 28.050 348 354 0.00287
1807 28.060 342 354 0.00292
1808 28.070 339 354 0.00295
1809 28.080 349 354 0.00287
1810 28.090 340 355 0.00294
1811 28.100 340 355 0.00294
1812 28.110 339 355 0.00295
1813 28.120 346 355 0.00289
1814 28.130 330 355 0.00303
1815 28.140 338 355 0.00296
1816 28.150 341 355 0.00293
1817 28.160 363 355 0.00275
1818 28.170 321 355 0.00312
1819 28.180 382 354 0.00262
1820 28.190 343 354 0.00292
1821 28.200 356 354 0.00281
1822 28.210 316 354 0.00316
1823 28.220 333 354 0.00300
1824 28.230 355 353 0.00282
1825 28.240 345 353 0.00290
1826 28.250 329 353 0.00304
1827 28.260 307 352 0.00326
1828 28.270 352 352 0.00284
1829 28.280 349 352 0.00287
1830 28.290 341 351 0.00293
1831 28.300 382 351 0.00262
1832 28.310 329 350 0.00304
1833 28.320 362 349 0.00276
1834 28.330 351 349 0.00285
1835 28.340 362 348 0.00276
1836 28.350 342 348 0.00292
1837 28.360 349 347 0.00287
1838 28.370 371 346 0.00270
1839 28.380 368 346 0.00272
1840 28.390 345 345 0.00290
1841 28.400 308 344 0.00325
1842 28.410 370 344 0.00270
1843 28.420 352 343 0.00284
1844 28.430 346 342 0.00289
1845 28.440 342 342 0.00292
1846 28.450 346 341 0.00289
1847 28.460 352 340 0.00284
1848 28.470 327 340 0.00306
1849 28.480 340 339 0.00294
1850 28.490 327 338 0.00306
1851 28.500 334 338 0.00299
1852 28.510 345 337 0.00290
1853 28.520 314 336 0.00318
1854 28.530 344 336 0.00291
1855 28.540 365 335 0.00274
1856 28.550 357 335 0.00280
1857 28.560 317 334 0.00315
1858 28.570 351 334 0.00285
1859 28.580 345 333 0.00290
1860 28.590 337 333 0.00297
1861 28.600 310 332 0.00323
1862 28.610 333 332 0.00300
1863 28.620 346 331 0.00289
1864 28.630 320 331 0.00312
1865 28.640 355 330 0.00282
1866 28.650 341 330 0.00293
1867 28.660 343 329 0.00292
1868 28.670 367 329 0.00272
1869 28.680 335 329 0.00299
1870 28.690 330 328 0.00303
1871 28.700 338 328 0.00296
1872 28.710 300 328 0.00333
1873 28.720 349 327 0.00287
1874 28.730 325 327 0.00308
1875 28.740 349 327 0.00287
1876 28.750 357 326 0.00280
1877 28.760 344 326 0.00291
1878 28.770 338 326 0.00296
1879 28.780 340 325 0.00294
1880 28.790 325 325 0.00308
1881 28.800 354 325 0.00282
1882 28.810 368 324 0.00272
1883 28.820 296 324 0.00338
1884 28.830 330 324 0.00303
1885 28.840 384 323 0.00260
1886 28.850 318 323 0.00314
1887 28.860 364 323 0.00275
1888 28.870 369 323 0.00271
1889 28.880 348 322 0.00287
1890 28.890 347 322 0.00288
1891 28.900 301 322 0.00332
1892 28.910 324 322 0.00309
1893 28.920 337 322 0.00297
1894 28.930 336 321 0.00298
1895 28.940 355 321 0.00282
1896 28.950 319 321 0.00313
1897 28.960 355 321 0.00282
1898 28.970 324 321 0.00309
1899 28.980 333 320 0.00300
1900 28.990 311 320 0.00322
1901 29.000 322 320 0.00311
1902 29.010 335 320 0.00299
1903 29.020 318 320 0.00314
1904 29.030 331 320 0.00302
1905 29.040 358 319 0.00279
1906 29.050 323 319 0.00310
1907 29.060 327 319 0.00306
1908 29.070 305 319 0.00328
1909 29.080 338 319 0.00296
1910 29.090 361 319 0.00277
1911 29.100 354 318 0.00282
1912 29.110 322 318 0.00311
1913 29.120 336 318 0.00298
1914 29.130 328 318 0.00305
1915 29.140 326 318 0.00307
1916 29.150 347 318 0.00288
1917 29.160 325 318 0.00308
1918 29.170 353 317 0.00283
1919 29.180 366 317 0.00273
1920 29.190 307 317 0.00326
1921 29.200 341 317 0.00293
1922 29.210 327 317 0.00306
1923 29.220 307 317 0.00326
1924 29.230 341 317 0.00293
1925 29.240 322 316 0.00311
1926 29.250 337 316 0.00297
1927 29.260 315 316 0.00317
1928 29.270 347 316 0.00288
1929 29.280 331 316 0.00302
1930 29.290 307 316 0.00326
1931 29.300 338 316 0.00296
1932 29.310 317 316 0.00315
1933 29.320 311 315 0.00322
1934 29.330 312 315 0.00321
1935 29.340 290 315 0.00345
1936 29.350 334 315 0.00299
1937 29.360 361 315 0.00277
1938 29.370 336 315 0.00298
1939 29.380 299 315 0.00334
1940 29.390 377 315 0.00265
1941 29.400 331 314 0.00302
1942 29.410 301 314 0.00332
1943 29.420 326 314 0.00307
1944 29.430 324 314 0.00309
1945 29.440 316 314 0.00316
1946 29.450 333 314 0.00300
1947 29.460 343 314 0.00292
1948 29.470 322 314 0.00311
1949 29.480 332 314 0.00301
1950 29.490 313 313 0.00319
1951 29.500 294 313 0.00340
1952 29.510 303 313 0.00330
1953 29.520 306 313 0.00327
1954 29.530 337 313 0.00297
1955 29.540 327 313 0.00306
1956 29.550 307 313 0.00326
1957 29.560 296 313 0.00338
1958 29.570 322 313 0.00311
1959 29.580 317 313 0.00315
1960 29.590 313 312 0.00319
1961 29.600 292 312 0.00342
1962 29.610 332 312 0.00301
1963 29.620 296 312 0.00338
1964 29.630 296 312 0.00338
1965 29.640 335 312 0.00299
1966 29.650 324 312 0.00309
1967 29.660 318 312 0.00314
1968 29.670 303 312 0.00330
1969 29.680 324 312 0.00309
1970 29.690 356 311 0.00281
1971 29.700 309 311 0.00324
1972 29.710 326 311 0.00307
1973 29.720 347 311 0.00288
1974 29.730 333 311 0.00300
1975 29.740 339 311 0.00295
1976 29.750 335 311 0.00299
1977 29.760 345 311 0.00290
1978 29.770 306 311 0.00327
1979 29.780 316 311 0.00316
1980 29.790 332 310 0.00301
1981 29.800 315 310 0.00317
1982 29.810 319 310 0.00313
1983 29.820 327 310 0.00306
1984 29.830 346 310 0.00289
1985 29.840 290 310 0.00345
1986 29.850 317 310 0.00315
1987 29.860 319 310 0.00313
1988 29.870 351 310 0.00285
1989 29.880 344 310 0.00291
1990 29.890 321 310 0.00312
1991 29.900 337 310 0.00297
1992 29.910 316 309 0.00316
1993 29.920 306 309 0.00327
1994 29.930 333 309 0.00300
1995 29.940 331 309 0.00302
1996 29.950 360 309 0.00278
1997 29.960 327 309 0.00306
1998 29.970 332 309 0.00301
1999 29.980 326 309 0.00307
2000 29.990 314 309 0.00318
2001 30.000 296 309 0.00338
2002 30.010 352 309 0.00284
2003 30.020 324 308 0.00309
2004 30.030 331 308 0.00302
2005 30.040 332 308 0.00301
2006 30.050 303 308 0.00330
2007 30.060 335 308 0.00299
2008 30.070 326 308 0.00307
2009 30.080 319 308 0.00313
2010 30.090 312 308 0.00321
2011 30.100 353 308 0.00283
2012 30.110 319 308 0.00313
2013 30.120 373 308 0.00268
2014 30.130 308 308 0.00325
2015 30.140 329 308 0.00304
2016 30.150 327 308 0.00306
2017 30.160 326 307 0.00307
2018 30.170 312 307 0.00321
2019 30.180 308 307 0.00325
2020 30.190 329 307 0.00304
2021 30.200 297 307 0.00337
2022 30.210 313 307 0.00319
2023 30.220 330 307 0.00303
2024 30.230 313 307 0.00319
2025 30.240 343 307 0.00292
2026 30.250 336 307 0.00298
2027 30.260 320 307 0.00312
2028 30.270 306 307 0.00327
2029 30.280 289 307 0.00346
2030 30.290 344 306 0.00291
2031 30.300 301 306 0.00332
2032 30.310 302 306 0.00331
2033 30.320 323 306 0.00310
2034 30.330 331 306 0.00302
2035 30.340 325 306 0.00308
2036 30.350 316 306 0.00316
2037 30.360 311 306 0.00322
2038 30.370 300 306 0.00333
2039 30.380 330 306 0.00303
2040 30.390 303 306 0.00330
2041 30.400 344 306 0.00291
2042 30.410 329 306 0.00304
2043 30.420 346 305 0.00289
2044 30.430 325 305 0.00308
2045 30.440 309 305 0.00324
2046 30.450 344 305 0.00291
2047 30.460 304 305 0.00329
2048 30.470 315 305 0.00317
2049 30.480 303 305 0.00330
2050 30.490 281 305 0.00356
2051 30.500 306 305 0.00327
2052 30.510 296 305 0.00338
2053 30.520 300 305 0.00333
2054 30.530 278 305 0.00360
2055 30.540 310 305 0.00323
2056 30.550 313 305 0.00319
2057 30.560 311 305 0.00322
2058 30.570 304 305 0.00329
2059 30.580 299 304 0.00334
2060 30.590 302 304 0.00331
2061 30.600 306 304 0.00327
2062 30.610 309 304 0.00324
2063 30.620 330 304 0.00303
2064 30.630 343 304 0.00292
2065 30.640 309 304 0.00324
2066 30.650 309 304 0.00324
2067 30.660 299 304 0.00334
2068 30.670 321 304 0.00312
2069 30.680 312 304 0.00321
2070 30.690 316 304 0.00316
2071 30.700 322 304 0.00311
2072 30.710 334 304 0.00299
2073 30.720 289 304 0.00346
2074 30.730 291 304 0.00344
2075 30.740 311 304 0.00322
2076 30.750 319 304 0.00313
2077 30.760 301 304 0.00332
2078 30.770 309 303 0.00324
2079 30.780 311 303 0.00322
2080 30.790 311 303 0.00322
2081 30.800 296 303 0.00338
2082 30.810 337 303 0.00297
2083 30.820 308 303 0.00325
2084 30.830 289 303 0.00346
2085 30.840 300 303 0.00333
2086 30.850 307 303 0.00326
2087 30.860 310 303 0.00323
2088 30.870 316 303 0.00316
2089 30.880 320 303 0.00312
2090 30.890 327 303 0.00306
2091 30.900 308 303 0.00325
2092 30.910 306 303 0.00327
2093 30.920 293 303 0.00341
2094 30.930 319 303 0.00313
2095 30.940 303 303 0.00330
2096 30.950 312 303 0.00321
2097 30.960 317 303 0.00315
2098 30.970 274 303 0.00365
2099 30.980 325 303 0.00308
2100 30.990 289 303 0.00346
2101 31.000 302 303 0.00331
2102 31.010 307 303 0.00326
2103 31.020 312 303 0.00321
2104 31.030 326 303 0.00307
2105 31.040 292 303 0.00342
2106 31.050 279 303 0.00358
2107 31.060 300 303 0.00333
2108 31.070 309 303 0.00324
2109 31.080 298 303 0.00336
2110 31.090 314 303 0.00318
2111 31.100 331 303 0.00302
2112 31.110 312 303 0.00321
2113 31.120 283 303 0.00353
2114 31.130 298 303 0.00336
2115 31.140 305 303 0.00328
2116 31.150 301 303 0.00332
2117 31.160 305 303 0.00328
2118 31.170 299 303 0.00334
2119 31.180 292 303 0.00342
2120 31.190 327 303 0.00306
2121 31.200 319 303 0.00313
2122 31.210 276 303 0.00362
2123 31.220 306 303 0.00327
2124 31.230 313 303 0.00319
2125 31.240 279 303 0.00358
2126 31.250 283 303 0.00353
2127 31.260 288 303 0.00347
2128 31.270 327 303 0.00306
2129 31.280 290 303 0.00345
2130 31.290 287 303 0.00348
2131 31.300 301 303 0.00332
2132 31.310 311 303 0.00322
2133 31.320 305 303 0.00328
2134 31.330 300 304 0.00333
2135 31.340 303 304 0.00330
2136 31.350 328 304 0.00305
2137 31.360 320 304 0.00312
2138 31.370 302 304 0.00331
2139 31.380 314 304 0.00318
2140 31.390 315 304 0.00317
2141 31.400 278 304 0.00360
2142 31.410 318 305 0.00314
2143 31.420 320 305 0.00312
2144 31.430 302 305 0.00331
2145 31.440 282 305 0.00355
2146 31.450 294 305 0.00340
2147 31.460 271 305 0.00369
2148 31.470 295 305 0.00339
2149 31.480 304 306 0.00329
2150 31.490 320 306 0.00312
2151 31.500 294 306 0.00340
2152 31.510 305 306 0.00328
2153 31.520 285 306 0.00351
2154 31.530 295 307 0.00339
2155 31.540 302 307 0.00331
2156 31.550 330 307 0.00303
2157 31.560 296 307 0.00338
2158 31.570 298 308 0.00336
2159 31.580 320 308 0.00312
2160 31.590 315 308 0.00317
2161 31.600 308 308 0.00325
2162 31.610 299 309 0.00334
2163 31.620 298 309 0.00336
2164 31.630 319 309 0.00313
2165 31.640 308 310 0.00325
2166 31.650 285 310 0.00351
2167 31.660 292 311 0.00342
2168 31.670 333 311 0.00300
2169 31.680 305 311 0.00328
2170 31.690 309 312 0.00324
2171 31.700 301 312 0.00332
2172 31.710 287 313 0.00348
2173 31.720 309 313 0.00324
2174 31.730 315 314 0.00317
2175 31.740 315 314 0.00317
2176 31.750 315 315 0.00317
2177 31.760 320 316 0.00312
2178 31.770 290 316 0.00345
2179 31.780 308 317 0.00325
2180 31.790 328 318 0.00305
2181 31.800 327 318 0.00306
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