#------------------------------------------------------------------------------
#$Date: 2019-11-14 09:28:08 +0200 (Thu, 14 Nov 2019) $
#$Revision: 227760 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/29/1552902.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_1552902
loop_
_publ_author_name
'Asgari, Mehrdad'
'Jawahery, Sudi'
'Bloch, Eric D.'
'Hudson, Matthew R.'
'Flacau, Roxana'
'Vlaisavljevich, Bess'
'Long, Jeffrey R.'
'Brown, Craig M.'
'Queen, Wendy L.'
_publ_section_title
;
 An experimental and computational study of CO₂ adsorption in
 the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal-organic frameworks
 featuring open metal sites.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              4579
_journal_page_last               4588
_journal_paper_doi               10.1039/c8sc00971f
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C30.7 H8 Cl1.77 Cu5.54 N32 O14.09'
_chemical_formula_weight         1464.80
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_date             2016-02-24T11:36
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2017-10-25 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            3
_cell_length_a                   18.5323(4)
_cell_length_b                   18.5323
_cell_length_c                   18.5323
_cell_measurement_reflns_used    639
_cell_measurement_temperature    10
_cell_measurement_theta_max      160
_cell_measurement_theta_min      4.5
_cell_volume                     6364.85(14)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      10
_diffrn_measurement_device_type  BT1
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.0782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2016-02-24T11:36|1P5CO2_FINAL|bt1|blah
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        166.25
_pd_meas_2theta_range_min        1.5
_pd_meas_number_of_points        3296
_pd_phase_name                   'Cu MOF'
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        166.2514
_pd_proc_2theta_range_min        1.5014
_pd_proc_info_datetime           2016-02-24T11:36:21
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    698.466     2:   -121.677     3:    185.559     4:    1.99339    
      5:    96.4740     6:   -9.51754     7:    57.9160     8:   -9.09569    
      9:    30.1520    10:   -9.64698    11:    5.82812    12:   -6.89541    
;
_pd_proc_ls_peak_cutoff          0.00050
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =  537.085 #2(GV)   = -265.342 #3(GW)   =   81.753
 #4(GP)   =   37.085 #5(LX)   =    1.057 #6(LY)   =    7.902
 #7(S/L)  =   0.0326 #8(H/L)  =   0.0280
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0005 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0319
_pd_proc_ls_prof_wR_expected     0.0355
_pd_proc_ls_prof_wR_factor       0.0369
_pd_proc_number_of_points        3296
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.05
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_restraints     20
_refine_ls_R_Fsqd_factor         0.05263
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.053
_reflns_d_resolution_low         18.532
_reflns_limit_h_max              17
_reflns_limit_h_min              1
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             639
_cod_data_source_file            c8sc00971f3.cif
_cod_data_source_block           1P5CO2_FINAL_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (515
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (179
times).

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        6364.8(4)
_cod_original_formula_sum        'C30.70 H8 Cl1.77 Cu5.54 N32 O14.09'
_cod_database_code               1552902
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x,+y,-z
5 -z,+x,+y
6 +y,-z,+x
7 -z,+x,-y
8 -y,-z,+x
9 +y,-z,-x
10 -x,+y,-z
11 -z,-x,+y
12 +x,-y,-z
13 +y,+x,+z
14 +z,+y,+x
15 +x,+z,+y
16 +y,+x,-z
17 -z,+y,+x
18 +x,-z,+y
19 -z,+y,-x
20 -x,-z,+y
21 +x,-z,-y
22 -y,+x,-z
23 -z,-y,+x
24 +y,-x,-z
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x,-y,+z
-5 +z,-x,-y
-6 -y,+z,-x
-7 +z,-x,+y
-8 +y,+z,-x
-9 -y,+z,+x
-10 +x,-y,+z
-11 +z,+x,-y
-12 -x,+y,+z
-13 -y,-x,-z
-14 -z,-y,-x
-15 -x,-z,-y
-16 -y,-x,+z
-17 +z,-y,-x
-18 -x,+z,-y
-19 +z,-y,+x
-20 +x,+z,-y
-21 -x,+z,+y
-22 +y,-x,+z
-23 +z,+y,-x
-24 -y,+x,+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu Cu1 0.1330(5) 0.5 0.0 1.0 Uiso 0.0162(27) 12
C C1 0.14780(26) 0.33629(34) -0.14780(26) 1.0 Uiso 0.0085(8) 24
C C2 0.17930(26) 0.27168(35) -0.17930(26) 1.0 Uiso 0.0085(8) 24
C C3 0.24046(26) 0.24046(26) -0.1474(4) 1.0 Uiso 0.0085(8) 24
Cl Cl1 0.0 0.5 0.0 1.0 Uiso 0.061(6) 3
N N1 0.12987(19) 0.42584(20) -0.07784(20) 1.0 Uiso 0.0103(5) 48
N N2 0.17437(20) 0.36991(19) -0.08899(18) 1.0 Uiso 0.0103(5) 48
H H1 0.2636(5) 0.2636(5) -0.1014(7) 1.0 Uiso 0.0155(34) 24
Cu Cu2 0.2160(14) 0.3282(16) 0.0 0.19199 Uiso 0.06409 24
C C1a 0.2915(7) 0.43892(35) 0.0 0.434(5) Uiso 0.03625 24
O O1a 0.2753(8) 0.5 0.0 0.868(10) Uiso 0.10109 12
O O1b 0.3091(11) 0.3787(7) 0.0 0.434(5) Uiso 0.07825 24
C C4a 0.095(4) 0.0664(34) 0.0664(34) 0.0581(34) Uiso 0.04533 24
O O4a 0.080(5) 0.0234(29) 0.0234(29) 0.0581(34) Uiso 0.04533 24
O O4b 0.1096(26) 0.1096(26) 0.1096(26) 0.174(10) Uiso 0.04533 8
C C2a 0.0 0.2722(11) 0.0358(12) 0.180(4) Uiso 0.03761 24
O O2b 0.0 0.2212(12) 0.0721(16) 0.180(4) Uiso 0.06551 24
O O2a 0.0 0.3235(12) 0.0 0.721(15) Uiso 0.05482 6
C C3a 0.1597(8) 0.1597(8) 0.0 0.330(10) Uiso 0.06602 12
O O3a 0.0990(8) 0.173(4) 0.0 0.165(5) Uiso 0.04786 24
O O3b 0.2199(8) 0.146(4) 0.0 0.165(5) Uiso 0.04786 24
O Os 0.2505(8) 0.5 0.0 0.17378 Uiso 0.01168 12
Cl Cl2 0.3491(15) 0.3491(15) 0.0 0.19199 Uiso 0.06535 12
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
Cu 16.608 0.7718 International_Tables_Vol_C
C 92.086 0.6648 International_Tables_Vol_C
Cl 5.304 0.9579 International_Tables_Vol_C
N 96.0 0.9360 International_Tables_Vol_C
H 24.0 -0.3741 International_Tables_Vol_C
O 42.258 0.5803 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 N1 88.32(31) 1_555 1_555 n
Cl1 Cu1 N1 88.32(31) 1_555 4_555 n
Cl1 Cu1 N1 88.32(31) 1_555 12_565 n
Cl1 Cu1 N1 88.32(31) 1_555 -10_565 n
N1 Cu1 N1 92.73(23) 1_555 4_555 n
N1 Cu1 N1 176.6(6) 1_555 12_565 n
N1 Cu1 N1 87.18(23) 1_555 -10_565 n
N1 Cu1 N1 87.18(23) 4_555 12_565 n
N1 Cu1 N1 176.6(6) 4_555 -10_565 n
N1 Cu1 N1 92.73(23) 12_565 -10_565 n
C2 C1 N2 123.93(29) 1_555 1_555 n
C2 C1 N2 123.93(29) 1_555 19_555 n
N2 C1 N2 112.1(6) 1_555 19_555 n
C1 C2 C3 119.6(4) 1_555 1_555 n
C1 C2 C3 119.6(4) 1_555 7_555 n
C3 C2 C3 120.7(7) 1_555 7_555 n
C2 C3 C2 119.2(7) 1_555 9_555 n
C2 C3 H1 120.4(4) 1_555 1_555 n
C2 C3 H1 120.4(4) 9_555 1_555 n
Cu1 Cl1 Cu1 180.0 1_555 10_555 n
Cu1 Cl1 Cu1 90.0 1_555 14_555 n
Cu1 Cl1 Cu1 90.0 1_555 19_555 n
Cu1 Cl1 Cu1 90.0 10_555 14_555 n
Cu1 Cl1 Cu1 90.0 10_555 19_555 n
Cu1 Cl1 Cu1 180.0 14_555 19_555 n
Cu1 N1 N1 122.17(28) 1_555 19_555 n
Cu1 N1 N2 128.8(4) 1_555 1_555 n
N1 N1 N2 109.03(22) 19_555 1_555 n
C1 N2 N1 104.9(4) 1_555 1_555 n
C1 N2 Cu2 129.5(9) 1_555 1_555 n
N1 N2 Cu2 114.4(6) 1_555 1_555 n
N2 Cu2 N2 113.0(9) 1_555 4_555 n
N2 Cu2 O1b 99.0(12) 1_555 1_555 n
N2 Cu2 Cl2 108.9(9) 1_555 1_555 n
N2 Cu2 O1b 99.0(12) 4_555 1_555 n
N2 Cu2 Cl2 108.9(9) 4_555 1_555 n
O1b Cu2 Cl2 19.6(5) 1_555 1_555 n
O1a C1a O1b 178.5(10) 1_555 1_555 n
O1a C1a Os 19.1(8) 1_555 1_555 n
O1a C1a Cl2 162.2(16) 1_555 1_555 n
O1b C1a Os 162.4(11) 1_555 1_555 n
O1b C1a Cl2 16.3(16) 1_555 1_555 n
Os C1a Cl2 178.8(15) 1_555 1_555 n
C1a O1a C1a 150.3(16) 1_555 12_565 n
C1a O1a Os 104.8(8) 1_555 1_555 n
C1a O1a Os 104.8(8) 12_565 1_555 n
Cu2 O1b C1a 102.2(12) 1_555 1_555 n
Cu2 O1b Cl2 115.0(30) 1_555 1_555 n
C1a O1b Cl2 142.9(33) 1_555 1_555 n
C4a C4a C4a 60.0000(4) 2_555 3_555 n
C4a C4a O4a 108.4(30) 2_555 1_555 n
C4a C4a O4a 45(4) 2_555 2_555 n
C4a C4a O4a 76.2(21) 2_555 3_555 n
C4a C4a O4b 71(4) 2_555 1_555 n
C4a C4a O4a 108.4(30) 3_555 1_555 n
C4a C4a O4a 76.2(21) 3_555 2_555 n
C4a C4a O4a 45(4) 3_555 3_555 n
C4a C4a O4b 71(4) 3_555 1_555 n
O4a C4a O4a 64(5) 1_555 2_555 n
O4a C4a O4a 64(5) 1_555 3_555 n
O4a C4a O4b 180.00(5) 1_555 1_555 n
O4a C4a O4a 56.5(35) 2_555 3_555 n
O4a C4a O4b 116(8) 2_555 1_555 n
O4a C4a O4b 116(8) 3_555 1_555 n
C4a O4a C4a 27(5) 1_555 2_555 n
C4a O4a C4a 27(5) 1_555 3_555 n
C4a O4a O4a 71.6(30) 1_555 2_555 n
C4a O4a O4a 71.6(30) 1_555 3_555 n
C4a O4a O4a 133.4(8) 1_555 4_555 n
C4a O4a O4a 94(4) 1_555 6_555 n
C4a O4a O4a 166(4) 1_555 12_555 n
C4a O4a O4a 94(4) 1_555 16_555 n
C4a O4a O4a 133.4(8) 1_555 18_555 n
C4a O4a C4a 28(4) 2_555 3_555 n
C4a O4a O4a 45(4) 2_555 2_555 n
C4a O4a O4a 61.8(17) 2_555 3_555 n
C4a O4a O4a 120.5(25) 2_555 4_555 n
C4a O4a O4a 91(5) 2_555 6_555 n
C4a O4a O4a 163.3(35) 2_555 12_555 n
C4a O4a O4a 69(8) 2_555 16_555 n
C4a O4a O4a 147.8(16) 2_555 18_555 n
C4a O4a O4a 61.8(17) 3_555 2_555 n
C4a O4a O4a 45(4) 3_555 3_555 n
C4a O4a O4a 147.8(16) 3_555 4_555 n
C4a O4a O4a 69(8) 3_555 6_555 n
C4a O4a O4a 163.3(35) 3_555 12_555 n
C4a O4a O4a 91(5) 3_555 16_555 n
C4a O4a O4a 120.5(25) 3_555 18_555 n
O4a O4a O4a 60.0000(4) 2_555 3_555 n
O4a O4a O4a 90.0 2_555 4_555 n
O4a O4a O4a 86(4) 2_555 6_555 n
O4a O4a O4a 120.0000(4) 2_555 12_555 n
O4a O4a O4a 30(5) 2_555 16_555 n
O4a O4a O4a 135.0 2_555 18_555 n
O4a O4a O4a 135.0000(8) 3_555 4_555 n
O4a O4a O4a 30(5) 3_555 6_555 n
O4a O4a O4a 120.0000(9) 3_555 12_555 n
O4a O4a O4a 86(4) 3_555 16_555 n
O4a O4a O4a 90.0 3_555 18_555 n
O4a O4a O4a 127.6(23) 4_555 6_555 n
O4a O4a O4a 45.0000(8) 4_555 12_555 n
O4a O4a O4a 60(5) 4_555 16_555 n
O4a O4a O4a 90.0 4_555 18_555 n
O4a O4a O4a 94(4) 6_555 12_555 n
O4a O4a O4a 104(6) 6_555 16_555 n
O4a O4a O4a 60(5) 6_555 18_555 n
O4a O4a O4a 94(4) 12_555 16_555 n
O4a O4a O4a 45.0000(8) 12_555 18_555 n
O4a O4a O4a 127.6(23) 16_555 18_555 n
C4a O4b C4a 38(8) 1_555 2_555 n
C4a O4b C4a 38(8) 1_555 3_555 n
C4a O4b C4a 38(8) 2_555 3_555 n
C2a C2a C2a 45.0000(8) 4_555 14_555 n
C2a C2a C2a 45.0000(8) 4_555 17_555 n
C2a C2a O2b 125.5(10) 4_555 1_555 n
C2a C2a O2b 67.9(5) 4_555 14_555 n
C2a C2a O2b 67.9(5) 4_555 17_555 n
C2a C2a O2a 55.1(14) 4_555 1_555 n
C2a C2a C2a 90.0000(15) 14_555 17_555 n
C2a C2a O2b 114.2(6) 14_555 1_555 n
C2a C2a O2b 36.8(8) 14_555 14_555 n
C2a C2a O2b 105.6(4) 14_555 17_555 n
C2a C2a O2a 66.1(9) 14_555 1_555 n
C2a C2a O2b 114.2(6) 17_555 1_555 n
C2a C2a O2b 105.6(4) 17_555 14_555 n
C2a C2a O2b 36.8(8) 17_555 17_555 n
C2a C2a O2a 66.1(9) 17_555 1_555 n
O2b C2a O2b 77.4(12) 1_555 14_555 n
O2b C2a O2b 77.4(12) 1_555 17_555 n
O2b C2a O2a 180.000(16) 1_555 1_555 n
O2b C2a O2b 98.4(12) 14_555 17_555 n
O2b C2a O2a 102.9(16) 14_555 1_555 n
O2b C2a O2a 102.9(16) 17_555 1_555 n
C2a O2b C2a 29.0(7) 1_555 14_555 n
C2a O2b C2a 29.0(7) 1_555 17_555 n
C2a O2b O3a 174(4) 1_555 14_555 n
C2a O2b O3b 126.5(18) 1_555 2_555 n
C2a O2b C2a 44.1(9) 14_555 17_555 n
C2a O2b O3a 146.6(28) 14_555 14_555 n
C2a O2b O3b 140.0(13) 14_555 2_555 n
C2a O2b O3a 146.6(28) 17_555 14_555 n
C2a O2b O3b 140.0(13) 17_555 2_555 n
O3a O2b O3b 59.9(30) 14_555 2_555 n
C2a O2a C2a 69.8(27) 1_555 4_555 n
C2a O2a C2a 47.7(17) 1_555 14_555 n
C2a O2a C2a 47.7(17) 1_555 17_555 n
C2a O2a C2a 47.7(17) 4_555 14_555 n
C2a O2a C2a 47.7(17) 4_555 17_555 n
C2a O2a C2a 69.8(27) 14_555 17_555 n
O3a C3a O3a 114(8) 1_555 13_555 n
O3a C3a O3b 180.000(19) 1_555 1_555 n
O3a C3a O3b 65(4) 1_555 13_555 n
O3a C3a O3b 65(4) 13_555 1_555 n
O3a C3a O3b 180.000(19) 13_555 13_555 n
O3b C3a O3b 115(8) 1_555 13_555 n
O2b O3a C3a 131(6) 14_555 1_555 n
O2b O3a O3b 74(5) 14_555 13_555 n
C3a O3a O3b 56.9(22) 1_555 13_555 n
O2b O3b C3a 103(4) 3_555 1_555 n
O2b O3b O3a 46(4) 3_555 13_555 n
C3a O3b O3a 57.6(22) 1_555 13_555 n
C1a Os C1a 112.2(13) 1_555 12_565 n
C1a Os O1a 56.1(7) 1_555 1_555 n
C1a Os O1a 56.1(7) 12_565 1_555 n
Cu2 Cl2 Cu2 72.1(12) 1_555 13_555 n
Cu2 Cl2 C1a 66.3(11) 1_555 1_555 n
Cu2 Cl2 C1a 138.4(15) 1_555 13_555 n
Cu2 Cl2 O1b 45.5(27) 1_555 1_555 n
Cu2 Cl2 O1b 117.6(31) 1_555 13_555 n
Cu2 Cl2 C1a 138.4(15) 13_555 1_555 n
Cu2 Cl2 C1a 66.3(11) 13_555 13_555 n
Cu2 Cl2 O1b 117.6(31) 13_555 1_555 n
Cu2 Cl2 O1b 45.5(27) 13_555 13_555 n
C1a Cl2 C1a 155.3(24) 1_555 13_555 n
C1a Cl2 O1b 20.8(18) 1_555 1_555 n
C1a Cl2 O1b 176(4) 1_555 13_555 n
C1a Cl2 O1b 176(4) 13_555 1_555 n
C1a Cl2 O1b 20.8(18) 13_555 13_555 n
O1b Cl2 O1b 163(6) 1_555 13_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 4.930(19) 10_555 n
Cu1 Cu1 3.486(14) 14_555 n
Cu1 Cu1 3.486(14) 19_555 n
Cu1 C1 4.097(6) 1_555 n
Cu1 C1 4.097(6) 4_555 n
Cu1 C1 4.097(6) 12_565 n
Cu1 C1 4.097(6) -10_565 n
Cu1 Cl1 2.465(10) 1_555 n
Cu1 N1 1.9933(32) 1_555 n
Cu1 N1 1.9933(32) 4_555 n
Cu1 N1 1.9933(32) 12_565 n
Cu1 N1 2.954(5) 17_555 n
Cu1 N1 2.954(5) 19_555 n
Cu1 N1 2.954(5) 23_565 n
Cu1 N1 1.9933(32) -10_565 n
Cu1 N1 2.954(5) -14_565 n
Cu1 N2 3.020(4) 1_555 n
Cu1 N2 3.020(4) 4_555 n
Cu1 N2 3.020(4) 12_565 n
Cu1 N2 3.020(4) -10_565 n
Cu1 Cu2 3.536(22) 1_555 n
Cu1 Cu2 3.536(22) 12_565 n
Cu1 C1a 3.148(13) 1_555 n
Cu1 C1a 3.148(13) 12_565 n
Cu1 O1a 2.638(16) 1_555 n
Cu1 O1b 3.963(18) 1_555 n
Cu1 O1b 3.963(18) 12_565 n
Cu1 O2a 4.096(19) 1_555 n
Cu1 O2a 4.096(19) 12_565 n
Cu1 Os 2.177(10) 1_555 n
Cu1 Cl2 4.884(11) 1_555 n
Cu1 Cl2 4.884(11) 12_565 n
C1 Cu1 4.097(6) 1_555 n
C1 Cu1 4.097(6) 19_555 n
C1 C2 1.454(9) 1_555 n
C1 C3 2.470(5) 1_555 n
C1 C3 2.470(5) 7_555 n
C1 N1 2.132(7) 1_555 n
C1 N1 2.132(7) 19_555 n
C1 N2 1.349(5) 1_555 n
C1 N2 1.349(5) 19_555 n
C1 Cu2 3.020(11) 1_555 n
C1 Cu2 3.020(11) 19_555 n
C2 C1 1.454(9) 1_555 n
C2 C2 2.421(12) 7_555 n
C2 C2 2.421(12) 9_555 n
C2 C3 1.403(5) 1_555 n
C2 C3 1.403(5) 7_555 n
C2 C3 2.806(9) 9_555 n
C2 N2 2.475(7) 1_555 n
C2 N2 2.475(7) 19_555 n
C2 Cu2 3.550(13) 1_555 n
C2 Cu2 3.550(13) 19_555 n
C3 C1 2.470(5) 1_555 n
C3 C1 2.470(5) 9_555 n
C3 C2 1.403(5) 1_555 n
C3 C2 2.806(9) 7_555 n
C3 C2 1.403(5) 9_555 n
C3 C3 2.440(12) 7_555 n
C3 C3 2.440(12) 9_555 n
C3 N2 2.903(5) 1_555 n
C3 N2 2.903(5) 13_555 n
C3 H1 1.047(17) 1_555 n
C3 Cu2 3.211(14) 1_555 n
C3 Cu2 3.211(14) 13_555 n
C3 Cl2 3.946(28) 1_555 n
Cl1 Cu1 2.465(10) 1_555 n
Cl1 Cu1 2.465(10) 10_555 n
Cl1 Cu1 2.465(10) 14_555 n
Cl1 Cu1 2.465(10) 19_555 n
Cl1 N1 3.1245(34) 1_555 n
Cl1 N1 3.1245(34) 4_555 n
Cl1 N1 3.1245(34) 10_555 n
Cl1 N1 3.1245(34) 12_565 n
Cl1 N1 3.1245(34) 14_555 n
Cl1 N1 3.1245(34) 17_555 n
Cl1 N1 3.1245(34) 19_555 n
Cl1 N1 3.1245(34) 23_565 n
Cl1 N1 3.1245(34) -1_565 n
Cl1 N1 3.1245(34) -4_565 n
Cl1 N1 3.1245(34) -10_565 n
Cl1 N1 3.1245(34) -12_555 n
Cl1 N1 3.1245(34) -14_565 n
Cl1 N1 3.1245(34) -17_565 n
Cl1 N1 3.1245(34) -19_565 n
Cl1 N1 3.1245(34) -23_555 n
Cl1 N2 4.356(4) 1_555 n
Cl1 N2 4.356(4) 4_555 n
Cl1 N2 4.356(4) 10_555 n
Cl1 N2 4.356(4) 12_565 n
Cl1 N2 4.356(4) 14_555 n
Cl1 N2 4.356(4) 17_555 n
Cl1 N2 4.356(4) 19_555 n
Cl1 N2 4.356(4) 23_565 n
Cl1 N2 4.356(4) -1_565 n
Cl1 N2 4.356(4) -4_565 n
Cl1 N2 4.356(4) -10_565 n
Cl1 N2 4.356(4) -12_555 n
Cl1 N2 4.356(4) -14_565 n
Cl1 N2 4.356(4) -17_565 n
Cl1 N2 4.356(4) -19_565 n
Cl1 N2 4.356(4) -23_555 n
Cl1 Cu2 5.115(18) 1_555 n
Cl1 Cu2 5.115(18) 10_555 n
Cl1 Cu2 5.115(18) 12_565 n
Cl1 Cu2 5.115(18) 14_555 n
Cl1 Cu2 5.115(18) 19_555 n
Cl1 Cu2 5.115(18) 23_565 n
Cl1 Cu2 5.115(18) -1_565 n
Cl1 Cu2 5.115(18) -14_565 n
Cl1 C2a 4.274(20) 1_555 n
Cl1 C2a 4.274(20) 4_555 n
Cl1 C2a 4.274(20) 12_565 n
Cl1 C2a 4.274(20) 14_555 n
Cl1 C2a 4.274(20) 17_555 n
Cl1 C2a 4.274(20) 23_565 n
Cl1 C2a 4.274(20) -4_565 n
Cl1 C2a 4.274(20) -17_565 n
Cl1 O2a 3.271(23) 1_555 n
Cl1 O2a 3.271(23) 12_565 n
N1 Cu1 1.9933(32) 1_555 n
N1 Cu1 2.954(5) 19_555 n
N1 C1 2.132(7) 1_555 n
N1 Cl1 3.1245(34) 1_555 n
N1 N1 2.885(7) 4_555 n
N1 N1 1.364(8) 19_555 n
N1 N1 2.749(7) -10_565 n
N1 N1 3.068(8) -14_565 n
N1 N2 1.341(5) 1_555 n
N1 N2 2.202(4) 19_555 n
N1 Cu2 2.811(16) 1_555 n
N1 Cu2 3.953(15) 19_555 n
N1 Os 2.994(11) 1_555 n
N1 Cl2 4.540(16) 1_555 n
N2 Cu1 3.020(4) 1_555 n
N2 C1 1.349(5) 1_555 n
N2 C2 2.475(7) 1_555 n
N2 C3 2.903(5) 1_555 n
N2 Cl1 4.356(4) 1_555 n
N2 N1 1.341(5) 1_555 n
N2 N1 2.202(4) 19_555 n
N2 N2 2.238(6) 19_555 n
N2 Cu2 1.978(10) 1_555 n
N2 Cu2 4.072(14) 19_555 n
N2 C1a 3.011(10) 1_555 n
N2 O1b 2.997(18) 1_555 n
N2 Cl2 3.654(21) 1_555 n
H1 C3 1.047(17) 1_555 n
H1 Cu2 2.396(16) 1_555 n
H1 Cu2 2.396(16) 13_555 n
H1 Cl2 2.924(32) 1_555 n
Cu2 Cu1 3.536(22) 1_555 n
Cu2 C1 3.020(11) 1_555 n
Cu2 C1 3.020(11) 4_555 n
Cu2 C2 3.550(13) 1_555 n
Cu2 C2 3.550(13) 4_555 n
Cu2 C3 3.211(14) 1_555 n
Cu2 C3 3.211(14) 4_555 n
Cu2 Cl1 5.115(18) 1_555 n
Cu2 N1 2.811(16) 1_555 n
Cu2 N1 2.811(16) 4_555 n
Cu2 N1 3.953(15) 17_555 n
Cu2 N1 3.953(15) 19_555 n
Cu2 N2 1.978(10) 1_555 n
Cu2 N2 1.978(10) 4_555 n
Cu2 N2 4.072(14) 17_555 n
Cu2 N2 4.072(14) 19_555 n
Cu2 H1 2.396(16) 1_555 n
Cu2 H1 2.396(16) 4_555 n
Cu2 Cu2 2.94(4) 13_555 n
Cu2 C1a 2.48(4) 1_555 n
Cu2 O1a 3.369(34) 1_555 n
Cu2 O1b 1.96(4) 1_555 n
Cu2 O1b 3.036(28) 13_555 n
Cu2 C2a 3.50(4) 14_555 n
Cu2 O2b 3.32(5) 14_555 n
Cu2 O2a 4.004(27) 1_555 n
Cu2 C3a 3.29(4) 1_555 n
Cu2 O3a 3.60(7) 1_555 n
Cu2 O3b 3.37(7) 1_555 n
Cu2 O3b 2.39(5) 13_555 n
Cu2 Os 3.247(32) 1_555 n
Cu2 Cl2 2.497(20) 1_555 n
C1a Cu1 3.148(13) 1_555 n
C1a N2 3.011(10) 1_555 n
C1a N2 3.011(10) 4_555 n
C1a Cu2 2.48(4) 1_555 n
C1a C1a 2.264(13) 12_565 n
C1a O1a 1.171(5) 1_555 n
C1a O1b 1.162(10) 1_555 n
C1a O1b 2.898(20) 13_555 n
C1a Os 1.364(10) 1_555 n
C1a Cl2 1.977(11) 1_555 n
C1a Cl2 4.071(19) 12_565 n
O1a Cu1 2.638(16) 1_555 n
O1a Cu2 3.369(34) 1_555 n
O1a Cu2 3.369(34) 12_565 n
O1a C1a 1.171(5) 1_555 n
O1a C1a 1.171(5) 12_565 n
O1a O1b 2.333(11) 1_555 n
O1a O1b 2.333(11) 12_565 n
O1a Os 0.461(19) 1_555 n
O1a Cl2 3.113(14) 1_555 n
O1a Cl2 3.113(14) 12_565 n
O1b Cu1 3.963(18) 1_555 n
O1b N2 2.997(18) 1_555 n
O1b N2 2.997(18) 4_555 n
O1b Cu2 1.96(4) 1_555 n
O1b Cu2 3.036(28) 13_555 n
O1b C1a 1.162(10) 1_555 n
O1b C1a 2.898(20) 13_555 n
O1b O1a 2.333(11) 1_555 n
O1b O1b 1.824(28) 13_555 n
O1b Os 2.497(13) 1_555 n
O1b Cl2 0.922(17) 1_555 n
C4a C4a 0.75(16) 2_555 n
C4a C4a 0.75(16) 3_555 n
C4a C4a 2.46(12) 4_555 n
C4a C4a 3.04(6) 5_555 n
C4a C4a 2.57(8) 6_555 n
C4a C4a 2.57(8) 16_555 n
C4a C4a 3.04(6) 17_555 n
C4a C4a 2.46(12) 18_555 n
C4a C4a 3.04(6) -7_555 n
C4a C4a 3.04(6) -8_555 n
C4a O4a 1.161(9) 1_555 n
C4a O4a 1.57(11) 2_555 n
C4a O4a 1.57(11) 3_555 n
C4a O4a 1.87(10) 4_555 n
C4a O4a 2.35(6) 5_555 n
C4a O4a 2.14(5) 6_555 n
C4a O4a 2.76(8) 7_555 n
C4a O4a 2.76(8) 8_555 n
C4a O4a 2.37(16) 12_555 n
C4a O4a 2.14(5) 16_555 n
C4a O4a 2.35(6) 17_555 n
C4a O4a 1.87(10) 18_555 n
C4a O4a 3.12(11) -7_555 n
C4a O4a 3.12(11) -8_555 n
C4a O4b 1.165(10) 1_555 n
C4a O2b 3.15(4) 2_555 n
C4a O2b 2.65(8) 3_555 n
C4a O2b 2.65(8) 13_555 n
C4a O2b 3.15(4) 14_555 n
C4a C3a 2.438(32) 1_555 n
C4a C3a 3.01(10) 2_555 n
C4a C3a 2.438(32) 3_555 n
C4a O3a 2.33(6) 1_555 n
C4a O3a 2.71(11) 2_555 n
C4a O3a 1.99(8) 3_555 n
C4a O3a 1.99(8) 13_555 n
C4a O3a 2.71(11) 14_555 n
C4a O3a 2.33(6) 15_555 n
C4a O3b 3.01(6) 1_555 n
C4a O3b 3.01(6) 15_555 n
O4a C4a 1.161(9) 1_555 n
O4a C4a 1.57(11) 2_555 n
O4a C4a 1.57(11) 3_555 n
O4a C4a 1.87(10) 4_555 n
O4a C4a 3.12(11) 5_555 n
O4a C4a 2.14(5) 6_555 n
O4a C4a 2.76(8) 9_555 n
O4a C4a 2.37(16) 12_555 n
O4a C4a 2.14(5) 16_555 n
O4a C4a 3.12(11) 17_555 n
O4a C4a 1.87(10) 18_555 n
O4a C4a 2.76(8) 24_555 n
O4a C4a 2.35(6) -7_555 n
O4a C4a 2.35(6) -8_555 n
O4a O4a 1.48(16) 2_555 n
O4a O4a 1.48(16) 3_555 n
O4a O4a 0.87(11) 4_555 n
O4a O4a 2.18(13) 5_555 n
O4a O4a 1.72(12) 6_555 n
O4a O4a 2.35(13) 7_555 n
O4a O4a 2.35(13) 8_555 n
O4a O4a 2.35(13) 9_555 n
O4a O4a 3.09(19) 10_555 n
O4a O4a 2.71(15) 11_555 n
O4a O4a 1.23(15) 12_555 n
O4a O4a 1.72(12) 16_555 n
O4a O4a 2.18(13) 17_555 n
O4a O4a 0.87(11) 18_555 n
O4a O4a 2.71(15) 19_555 n
O4a O4a 3.09(19) 20_555 n
O4a O4a 2.35(13) 24_555 n
O4a O4a 2.84(17) -2_555 n
O4a O4a 2.84(17) -3_555 n
O4a O4a 2.18(13) -7_555 n
O4a O4a 2.18(13) -8_555 n
O4a O4a 2.96(19) -12_555 n
O4a O4b 2.326(14) 1_555 n
O4a O4b 2.99(9) 4_555 n
O4a O4b 2.99(9) 6_555 n
O4a O2b 2.80(9) 3_555 n
O4a O2b 3.19(9) 6_555 n
O4a O2b 2.80(9) 13_555 n
O4a O2b 3.19(9) 16_555 n
O4a C3a 2.96(6) 1_555 n
O4a C3a 2.96(6) 3_555 n
O4a O3a 2.82(8) 1_555 n
O4a O3a 2.26(10) 3_555 n
O4a O3a 2.88(9) 9_555 n
O4a O3a 2.26(10) 13_555 n
O4a O3a 2.82(8) 15_555 n
O4a O3a 2.88(9) 24_555 n
O4b C4a 1.165(10) 1_555 n
O4b C4a 1.165(10) 2_555 n
O4b C4a 1.165(10) 3_555 n
O4b O4a 2.326(14) 1_555 n
O4b O4a 2.326(14) 2_555 n
O4b O4a 2.326(14) 3_555 n
O4b O4a 2.99(9) 4_555 n
O4b O4a 2.99(9) 5_555 n
O4b O4a 2.99(9) 6_555 n
O4b O4a 2.99(9) 16_555 n
O4b O4a 2.99(9) 17_555 n
O4b O4a 2.99(9) 18_555 n
O4b O2b 2.981(18) 1_555 n
O4b O2b 2.981(18) 2_555 n
O4b O2b 2.981(18) 3_555 n
O4b O2b 2.981(18) 13_555 n
O4b O2b 2.981(18) 14_555 n
O4b O2b 2.981(18) 15_555 n
O4b C3a 2.418(12) 1_555 n
O4b C3a 2.418(12) 2_555 n
O4b C3a 2.418(12) 3_555 n
O4b O3a 2.35(4) 1_555 n
O4b O3a 2.35(4) 2_555 n
O4b O3a 2.35(4) 3_555 n
O4b O3a 2.35(4) 13_555 n
O4b O3a 2.35(4) 14_555 n
O4b O3a 2.35(4) 15_555 n
O4b O3b 2.961(24) 1_555 n
O4b O3b 2.961(24) 2_555 n
O4b O3b 2.961(24) 3_555 n
O4b O3b 2.961(24) 13_555 n
O4b O3b 2.961(24) 14_555 n
O4b O3b 2.961(24) 15_555 n
C2a Cl1 4.274(20) 1_555 n
C2a Cu2 3.50(4) 14_555 n
C2a C2a 1.33(5) 4_555 n
C2a C2a 0.938(32) 14_555 n
C2a C2a 0.938(32) 17_555 n
C2a O2b 1.159(5) 1_555 n
C2a O2b 2.21(4) 4_555 n
C2a O2b 1.766(27) 14_555 n
C2a O2b 1.766(27) 17_555 n
C2a O2a 1.1599(10) 1_555 n
C2a C3a 3.101(19) 2_555 n
C2a O3a 2.68(4) 1_555 n
C2a O3a 2.68(4) 10_555 n
C2a O3a 2.18(6) 14_555 n
C2a O3a 3.10(4) 19_555 n
C2a O3b 2.27(6) 2_555 n
C2a O3b 2.96(6) 13_555 n
C2a O3b 2.96(6) 22_555 n
O2b Cu2 3.32(5) 14_555 n
O2b C4a 2.65(8) 2_555 n
O2b C4a 3.15(4) 3_555 n
O2b C4a 2.65(8) 5_555 n
O2b C4a 3.15(4) 17_555 n
O2b O4a 2.80(9) 2_555 n
O2b O4a 2.80(9) 5_555 n
O2b O4a 3.19(9) 7_555 n
O2b O4a 3.19(9) 16_555 n
O2b O4b 2.981(18) 1_555 n
O2b O4b 2.981(18) 5_555 n
O2b C2a 1.159(5) 1_555 n
O2b C2a 2.21(4) 4_555 n
O2b C2a 1.766(27) 14_555 n
O2b C2a 1.766(27) 17_555 n
O2b O2b 2.67(6) 4_555 n
O2b O2b 1.89(4) 14_555 n
O2b O2b 1.89(4) 17_555 n
O2b O2a 2.319(5) 1_555 n
O2b C3a 1.983(22) 2_555 n
O2b O3a 2.440(30) 1_555 n
O2b O3a 2.93(5) 2_555 n
O2b O3a 2.440(30) 10_555 n
O2b O3a 1.03(6) 14_555 n
O2b O3b 1.38(7) 2_555 n
O2b O3b 3.03(6) 13_555 n
O2b O3b 3.07(4) 14_555 n
O2b O3b 3.03(6) 22_555 n
O2a Cu1 4.096(19) 1_555 n
O2a Cu1 4.096(19) 10_555 n
O2a Cu1 4.096(19) 14_555 n
O2a Cu1 4.096(19) 19_555 n
O2a Cl1 3.271(23) 1_555 n
O2a Cu2 4.004(27) 1_555 n
O2a Cu2 4.004(27) 10_555 n
O2a Cu2 4.004(27) 14_555 n
O2a Cu2 4.004(27) 19_555 n
O2a C2a 1.1599(10) 1_555 n
O2a C2a 1.1599(10) 4_555 n
O2a C2a 1.1599(10) 14_555 n
O2a C2a 1.1599(10) 17_555 n
O2a O2b 2.319(5) 1_555 n
O2a O2b 2.319(5) 4_555 n
O2a O2b 2.319(5) 14_555 n
O2a O2b 2.319(5) 17_555 n
C3a Cu2 3.29(4) 1_555 n
C3a Cu2 3.29(4) 13_555 n
C3a C4a 2.438(32) 1_555 n
C3a C4a 2.438(32) 2_555 n
C3a C4a 3.01(10) 3_555 n
C3a C4a 2.438(32) 4_555 n
C3a C4a 2.438(32) 16_555 n
C3a C4a 3.01(10) -8_555 n
C3a O4a 2.96(6) 1_555 n
C3a O4a 2.96(6) 2_555 n
C3a O4a 2.96(6) 4_555 n
C3a O4a 2.96(6) 16_555 n
C3a O4b 2.418(12) 1_555 n
C3a O4b 2.418(12) 4_555 n
C3a C2a 3.101(19) 3_555 n
C3a C2a 3.101(19) 14_555 n
C3a O2b 1.983(22) 3_555 n
C3a O2b 1.983(22) 14_555 n
C3a O3a 1.151(10) 1_555 n
C3a O3a 1.151(10) 13_555 n
C3a O3b 1.142(10) 1_555 n
C3a O3b 1.142(10) 13_555 n
O3a Cu2 3.60(7) 1_555 n
O3a C4a 2.33(6) 1_555 n
O3a C4a 1.99(8) 2_555 n
O3a C4a 2.71(11) 3_555 n
O3a C4a 2.33(6) 4_555 n
O3a C4a 1.99(8) 16_555 n
O3a C4a 2.71(11) -8_555 n
O3a O4a 2.82(8) 1_555 n
O3a O4a 2.26(10) 2_555 n
O3a O4a 2.82(8) 4_555 n
O3a O4a 2.88(9) 5_555 n
O3a O4a 2.88(9) 7_555 n
O3a O4a 2.26(10) 16_555 n
O3a O4b 2.35(4) 1_555 n
O3a O4b 2.35(4) 4_555 n
O3a C2a 2.68(4) 1_555 n
O3a C2a 2.68(4) 4_555 n
O3a C2a 2.18(6) 14_555 n
O3a C2a 3.10(4) 17_555 n
O3a O2b 2.440(30) 1_555 n
O3a O2b 2.93(5) 3_555 n
O3a O2b 2.440(30) 4_555 n
O3a O2b 1.03(6) 14_555 n
O3a C3a 1.151(10) 1_555 n
O3a O3a 1.93(9) 13_555 n
O3a O3a 2.594(22) 14_555 n
O3a O3a 2.594(22) 19_555 n
O3a O3b 2.293(15) 1_555 n
O3a O3b 1.24(7) 13_555 n
O3b Cu2 3.37(7) 1_555 n
O3b Cu2 2.39(5) 13_555 n
O3b C4a 3.01(6) 1_555 n
O3b C4a 3.01(6) 4_555 n
O3b O4b 2.961(24) 1_555 n
O3b O4b 2.961(24) 4_555 n
O3b C2a 2.27(6) 3_555 n
O3b C2a 2.96(6) 13_555 n
O3b C2a 2.96(6) 16_555 n
O3b O2b 1.38(7) 3_555 n
O3b O2b 3.03(6) 13_555 n
O3b O2b 3.07(4) 14_555 n
O3b O2b 3.03(6) 16_555 n
O3b C3a 1.142(10) 1_555 n
O3b O3a 2.293(15) 1_555 n
O3b O3a 1.24(7) 13_555 n
O3b O3b 1.92(9) 13_555 n
O3b Cl2 4.45(7) 1_555 n
Os Cu1 2.177(10) 1_555 n
Os N1 2.994(11) 1_555 n
Os N1 2.994(11) 4_555 n
Os N1 2.994(11) 12_565 n
Os N1 2.994(11) -10_565 n
Os Cu2 3.247(32) 1_555 n
Os Cu2 3.247(32) 12_565 n
Os C1a 1.364(10) 1_555 n
Os C1a 1.364(10) 12_565 n
Os O1a 0.461(19) 1_555 n
Os O1b 2.497(13) 1_555 n
Os O1b 2.497(13) 12_565 n
Os Cl2 3.341(11) 1_555 n
Os Cl2 3.341(11) 12_565 n
Cl2 Cu1 4.884(11) 1_555 n
Cl2 Cu1 4.884(11) 13_555 n
Cl2 C3 3.946(28) 1_555 n
Cl2 C3 3.946(28) 4_555 n
Cl2 N1 4.540(16) 1_555 n
Cl2 N1 4.540(16) 4_555 n
Cl2 N1 4.540(16) 13_555 n
Cl2 N1 4.540(16) 16_555 n
Cl2 N2 3.654(21) 1_555 n
Cl2 N2 3.654(21) 4_555 n
Cl2 N2 3.654(21) 13_555 n
Cl2 N2 3.654(21) 16_555 n
Cl2 H1 2.924(32) 1_555 n
Cl2 H1 2.924(32) 4_555 n
Cl2 Cu2 2.497(20) 1_555 n
Cl2 Cu2 2.497(20) 13_555 n
Cl2 C1a 1.977(11) 1_555 n
Cl2 C1a 4.071(19) 12_565 n
Cl2 C1a 1.977(11) 13_555 n
Cl2 C1a 4.071(19) 22_655 n
Cl2 O1a 3.113(14) 1_555 n
Cl2 O1a 3.113(14) 13_555 n
Cl2 O1b 0.922(17) 1_555 n
Cl2 O1b 0.922(17) 13_555 n
Cl2 O3b 4.45(7) 1_555 n
Cl2 O3b 4.45(7) 13_555 n
Cl2 Os 3.341(11) 1_555 n
Cl2 Os 3.341(11) 13_555 n
Cl2 Cl2 5.59(5) 10_655 n
Cl2 Cl2 5.59(5) 12_565 n
loop_
_pd_meas_intensity_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
6050(170) 0.0 1618. .
5230(160) 0.0 1608. .
5020(150) 0.0 1598. .
4400(140) 0.0 1589. .
3960(140) 0.0 1580. .
3670(130) 0.0 1570. .
3450(130) 0.0 1561. .
3130(120) 0.0 1552. .
2830(110) 0.0 1543. .
2430(110) 0.0 1534. .
2520(110) 0.0 1525. .
2220(100) 0.0 1516. .
2330(100) 0.0 1508. .
1836(92) 0.0 1499. .
2026(97) 0.0 1491. .
2100(99) 0.0 1482. .
1638(87) 0.0 1474. .
1841(92) 0.0 1466. .
1809(92) 0.0 1457. .
1887(94) 0.0 1449. .
1859(93) 0.0 1441. .
1841(92) 0.0 1433. .
1698(89) 0.0 1426. .
1813(92) 0.0 1418. .
1850(93) 0.0 1410. .
1712(89) 0.0 1402. .
1813(92) 0.0 1395. .
1679(88) 0.0 1387. .
1693(89) 0.0 1380. .
1850(93) 0.0 1373. .
1573(85) 0.0 1365. .
1568(85) 0.0 1358. .
1439(82) 0.0 1351. .
1513(84) 0.0 1344. .
1397(80) 0.0 1337. .
1328(78) 0.0 1330. .
1420(81) 0.0 1324. .
1351(79) 0.0 1317. .
1503(83) 0.0 1310. .
1332(79) 0.0 1303. .
1226(75) 0.0 1297. .
1268(77) 0.0 1290. .
1411(81) 0.0 1284. .
1355(79) 0.0 1278. .
1397(80) 0.0 1271. .
1240(76) 0.0 1265. .
1346(79) 0.0 1259. .
1166(74) 0.0 1253. .
1166(74) 0.0 1247. .
1124(72) 0.0 1241. .
1018(69) 0.0 1235. .
1101(71) 0.0001984 1229. 1229.
1254(76) 0.0001731 1223. 1223.
1203(75) 0.0001778 1218. 1218.
1249(76) 0.0001731 1212. 1212.
1244(76) 0.0001731 1206. 1206.
1189(74) 0.0001826 1201. 1201.
1110(72) 0.0001929 1195. 1195.
1194(74) 0.0001826 1190. 1198.
1124(72) 0.0001929 1185. 1193.
981(67) 0.0002228 1179. 1188.
1240(76) 0.0001731 1174. 1184.
1110(72) 0.0001929 1169. 1179.
1194(74) 0.0001826 1164. 1175.
1120(72) 0.0001929 1159. 1170.
1046(70) 0.0002041 1154. 1166.
1027(69) 0.0002100 1149. 1162.
1207(75) 0.0001778 1144. 1158.
1129(72) 0.0001929 1139. 1155.
1069(70) 0.0002041 1134. 1151.
1180(74) 0.0001826 1129. 1148.
1157(73) 0.0001877 1125. 1145.
1217(75) 0.0001778 1120. 1143.
1221(75) 0.0001778 1115. 1142.
1351(79) 0.0001602 1111. 1143.
1513(84) 0.0001417 1106. 1150.
1471(83) 0.0001452 1102. 1169.
1443(82) 0.0001487 1097. 1211.
1633(87) 0.0001321 1093. 1289.
1785(91) 0.0001208 1089. 1411.
1735(90) 0.0001235 1084. 1580.
1994(96) 0.0001085 1080. 1794.
2150(100) 0.0001000 1076. 2047.
2360(110) 0.0000907 1072. 2335.
2660(110) 0.0000812 1068. 2660.
2860(120) 0.0000756 1064. 3025.
3380(130) 0.0000640 1060. 3439.
3700(130) 0.0000583 1056. 3912.
4300(140) 0.0000503 1052. 4459.
4710(150) 0.0000457 1048. 5105.
5610(160) 0.0000386 1044. 5887.
6650(180) 0.0000327 1040. 6868.
7770(190) 0.0000277 1037. 8158.
9560(210) 0.0000227 1033. 9926.
12440(240) 0.0000174 1029. 12345.
15890(270) 0.0000136 1026. 15380.
18900(300) 0.0000114 1022. 18466.
20920(310) 0.0000103 1018. 20414.
21060(310) 0.0000103 1015. 19950.
17820(290) 0.0000121 1012. 16744.
11310(160) 0.0000401 1008. 11949.
7440(130) 0.0000610 1005. 7345.
4431(98) 0.0001041 1001. 4078.
2451(73) 0.0001877 998. 2283.
1622(59) 0.0002873 995. 1497.
1213(51) 0.000384 992. 1211.
1139(49) 0.000416 988. 1116.
1023(47) 0.000453 985. 1079.
1065(48) 0.000434 982. 1058.
1009(47) 0.000453 979. 1043.
1065(48) 0.000434 976. 1031.
1067(48) 0.000434 973. 1023.
972(46) 0.000473 970. 1014.
951(45) 0.000494 967. 1007.
1010(47) 0.000453 964. 1000.
966(46) 0.000473 961. 994.
873(43) 0.000541 958. 988.
917(44) 0.000517 956. 983.
937(45) 0.000494 953. 979.
989(46) 0.000473 950. 974.
881(43) 0.000541 947. 970.
982(46) 0.000473 945. 966.
803(41) 0.000595 942. 963.
928(45) 0.000494 939. 959.
866(43) 0.000541 937. 956.
885(43) 0.000541 934. 953.
848(43) 0.000541 932. 950.
813(42) 0.000567 929. 948.
927(45) 0.000494 927. 945.
946(45) 0.000494 924. 943.
892(44) 0.000517 922. 941.
900(44) 0.000517 920. 931.
869(43) 0.000541 917. 930.
929(45) 0.000494 915. 930.
969(46) 0.000473 913. 932.
1083(48) 0.000434 910. 938.
1087(48) 0.000434 908. 953.
1083(48) 0.000434 906. 985.
1239(52) 0.000370 904. 1044.
1252(52) 0.000370 902. 1139.
1318(53) 0.000356 899. 1273.
1421(55) 0.0003306 897. 1448.
1620(59) 0.0002873 895. 1666.
1892(64) 0.0002441 893. 1932.
2182(69) 0.0002100 891. 2265.
2657(76) 0.0001731 889. 2694.
3186(84) 0.0001417 887. 3275.
4075(95) 0.0001108 885. 4084.
5310(110) 0.0000857 883. 5159.
6690(120) 0.0000683 881. 6392.
7860(130) 0.0000574 880. 7417.
7810(130) 0.0000583 878. 7714.
7110(130) 0.0000640 876. 6961.
5500(110) 0.0000826 874. 5383.
3750(91) 0.0001208 872. 3637.
2458(73) 0.0001877 870. 2280.
1531(58) 0.0002973 869. 1479.
1197(51) 0.000384 867. 1109.
953(45) 0.000494 865. 970.
906(44) 0.000517 864. 923.
873(43) 0.000541 862. 906.
917(44) 0.000517 860. 897.
873(43) 0.000541 859. 891.
810(42) 0.000567 857. 886.
856(43) 0.000541 855. 881.
824(42) 0.000567 854. 878.
846(42) 0.000567 852. 875.
856(43) 0.000541 851. 873.
821(42) 0.000567 849. 871.
832(42) 0.000567 848. 869.
820(42) 0.000567 846. 868.
755(40) 0.000625 845. 867.
879(43) 0.000541 844. 866.
858(43) 0.000541 842. 866.
890(44) 0.000517 841. 866.
809(41) 0.000595 839. 867.
899(44) 0.000517 838. 869.
961(45) 0.000494 837. 872.
906(44) 0.000517 835. 880.
1020(47) 0.000453 834. 900.
980(46) 0.000473 833. 943.
1185(51) 0.000384 831. 1030.
1297(53) 0.000356 830. 1185.
1525(58) 0.0002973 829. 1425.
1800(63) 0.0002520 828. 1765.
2208(69) 0.0002100 827. 2228.
2693(77) 0.0001687 825. 2847.
3432(87) 0.0001321 824. 3697.
4680(100) 0.0000980 823. 4887.
6570(120) 0.0000694 822. 6487.
8220(140) 0.0000549 821. 8356.
9920(150) 0.0000457 820. 9964.
10190(150) 0.0000444 819. 10523.
9080(140) 0.0000503 817. 9515.
6990(120) 0.0000650 816. 7263.
4650(100) 0.0000980 815. 4749.
2460(100) 0.0001000 814. 2800.
1450(77) 0.0001687 813. 1663.
1060(65) 0.0002367 812. 1146.
969(62) 0.0002601 811. 954.
903(43) 0.000541 810. 890.
826(41) 0.000595 809. 867.
820(41) 0.000595 808. 854.
826(41) 0.000595 807. 846.
896(43) 0.000541 807. 839.
909(44) 0.000517 806. 834.
845(42) 0.000567 805. 829.
863(42) 0.000567 804. 825.
899(43) 0.000541 803. 822.
858(42) 0.000567 802. 819.
866(42) 0.000567 801. 816.
852(42) 0.000567 800. 814.
817(41) 0.000595 799. 812.
874(43) 0.000541 799. 810.
857(42) 0.000567 798. 809.
789(40) 0.000625 797. 807.
832(42) 0.000567 796. 807.
880(43) 0.000541 795. 807.
829(41) 0.000595 795. 809.
795(41) 0.000595 794. 813.
833(42) 0.000567 793. 819.
821(41) 0.000595 792. 829.
873(43) 0.000541 792. 844.
962(45) 0.000494 791. 865.
967(45) 0.000494 790. 893.
969(45) 0.000494 790. 919.
1018(46) 0.000473 789. 941.
966(45) 0.000494 788. 942.
931(44) 0.000517 788. 917.
899(43) 0.000541 787. 876.
864(42) 0.000567 786. 836.
859(42) 0.000567 786. 809.
817(41) 0.000595 785. 795.
822(41) 0.000595 784. 788.
785(40) 0.000625 784. 786.
818(41) 0.000595 783. 784.
756(39) 0.000657 782. 783.
800(41) 0.000595 782. 783.
765(40) 0.000625 781. 782.
778(40) 0.000625 781. 781.
836(42) 0.000567 780. 781.
725(39) 0.000657 780. 780.
776(40) 0.000625 779. 780.
793(41) 0.000595 779. 779.
766(40) 0.000625 778. 778.
750(39) 0.000657 777. 778.
790(40) 0.000625 777. 778.
740(39) 0.000657 776. 777.
742(39) 0.000657 776. 777.
772(40) 0.000625 775. 777.
803(41) 0.000595 775. 778.
790(40) 0.000625 774. 780.
747(39) 0.000657 774. 783.
777(40) 0.000625 773. 788.
829(41) 0.000595 773. 795.
817(41) 0.000595 773. 804.
812(41) 0.000595 772. 812.
796(41) 0.000595 772. 816.
877(43) 0.000541 771. 813.
817(41) 0.000595 771. 803.
765(40) 0.000625 770. 791.
740(39) 0.000657 770. 781.
738(39) 0.000657 769. 774.
788(40) 0.000625 769. 771.
737(39) 0.000657 769. 770.
766(40) 0.000625 768. 769.
751(39) 0.000657 768. 769.
779(40) 0.000625 767. 768.
803(41) 0.000595 767. 768.
771(40) 0.000625 767. 768.
763(40) 0.000625 766. 767.
741(39) 0.000657 766. 767.
782(40) 0.000625 766. 767.
816(41) 0.000595 765. 767.
807(41) 0.000595 765. 767.
802(41) 0.000595 765. 768.
789(40) 0.000625 764. 770.
771(40) 0.000625 764. 775.
757(40) 0.000625 763. 785.
760(40) 0.000625 763. 803.
811(41) 0.000595 763. 832.
860(42) 0.000567 763. 877.
921(44) 0.000517 762. 939.
979(45) 0.000494 762. 1012.
1121(49) 0.000416 762. 1075.
1098(48) 0.000434 761. 1095.
1117(49) 0.000416 761. 1056.
958(45) 0.000494 761. 972.
884(43) 0.000541 760. 885.
793(41) 0.000595 760. 820.
749(39) 0.000657 760. 785.
781(40) 0.000625 759. 769.
761(40) 0.000625 759. 764.
764(40) 0.000625 759. 762.
760(40) 0.000625 759. 761.
724(39) 0.000657 758. 760.
680(54) 0.0003429 758. 760.
760(39) 0.000657 758. 759.
745(39) 0.000657 758. 759.
778(39) 0.000657 757. 759.
780(40) 0.000625 757. 758.
779(40) 0.000625 757. 758.
797(40) 0.000625 757. 758.
744(39) 0.000657 756. 757.
791(40) 0.000625 756. 757.
749(39) 0.000657 756. 757.
810(40) 0.000625 756. 757.
767(39) 0.000657 755. 756.
759(39) 0.000657 755. 756.
758(39) 0.000657 755. 756.
805(40) 0.000625 755. 756.
728(38) 0.000693 754. 755.
697(37) 0.000730 754. 755.
753(39) 0.000657 754. 755.
720(38) 0.000693 754. 755.
738(38) 0.000693 754. 755.
814(40) 0.000625 753. 755.
763(39) 0.000657 753. 755.
787(40) 0.000625 753. 755.
756(39) 0.000657 753. 755.
692(37) 0.000730 753. 756.
718(38) 0.000693 752. 756.
742(38) 0.000693 752. 756.
725(38) 0.000693 752. 756.
811(40) 0.000625 752. 757.
765(39) 0.000657 752. 759.
726(38) 0.000693 751. 765.
795(40) 0.000625 751. 777.
784(40) 0.000625 751. 801.
884(42) 0.000567 751. 848.
920(43) 0.000541 751. 926.
1135(48) 0.000434 750. 1045.
1317(52) 0.000370 750. 1198.
1434(54) 0.0003429 750. 1345.
1413(54) 0.0003429 750. 1423.
1449(55) 0.0003306 750. 1379.
1249(51) 0.000384 750. 1227.
1063(46) 0.000473 749. 1044.
923(43) 0.000541 749. 899.
791(40) 0.000625 749. 815.
830(41) 0.000595 749. 777.
816(40) 0.000625 749. 764.
719(38) 0.000693 748. 760.
729(38) 0.000693 748. 759.
724(38) 0.000693 748. 759.
772(39) 0.000657 748. 759.
802(40) 0.000625 748. 760.
806(40) 0.000625 748. 763.
776(39) 0.000657 747. 770.
703(37) 0.000730 747. 788.
797(40) 0.000625 747. 829.
879(42) 0.000567 747. 912.
1000(45) 0.000494 747. 1065.
1203(50) 0.000400 747. 1314.
1566(57) 0.0003078 747. 1662.
1959(64) 0.0002441 746. 2046.
2285(69) 0.0002100 746. 2322.
2182(67) 0.0002228 746. 2331.
1882(62) 0.0002601 746. 2041.
1480(55) 0.0003306 746. 1601.
1173(49) 0.000416 746. 1207.
913(43) 0.000541 745. 953.
782(40) 0.000625 745. 830.
790(40) 0.000625 745. 782.
800(40) 0.000625 745. 765.
732(38) 0.000693 745. 760.
709(38) 0.000693 745. 757.
770(39) 0.000657 745. 755.
760(39) 0.000657 744. 753.
763(39) 0.000657 744. 752.
714(38) 0.000693 744. 752.
687(37) 0.000730 744. 751.
766(39) 0.000657 744. 752.
802(40) 0.000625 744. 753.
784(40) 0.000625 744. 756.
772(39) 0.000657 743. 761.
749(39) 0.000657 743. 766.
767(39) 0.000657 743. 771.
769(39) 0.000657 743. 773.
752(39) 0.000657 743. 769.
770(39) 0.000657 743. 763.
766(39) 0.000657 743. 757.
773(39) 0.000657 742. 753.
699(37) 0.000730 742. 751.
792(40) 0.000625 742. 751.
800(40) 0.000625 742. 751.
769(39) 0.000657 742. 752.
751(39) 0.000657 742. 754.
712(38) 0.000693 742. 756.
748(39) 0.000657 741. 761.
763(39) 0.000657 741. 772.
822(41) 0.000595 741. 799.
805(40) 0.000625 741. 861.
993(45) 0.000494 741. 990.
1259(51) 0.000384 741. 1224.
1546(56) 0.0003189 741. 1586.
2105(63) 0.0002520 740. 2038.
2611(70) 0.0002041 740. 2441.
2707(71) 0.0001984 740. 2593.
2389(67) 0.0002228 740. 2380.
1921(60) 0.0002778 740. 1909.
1474(52) 0.000370 740. 1416.
1125(46) 0.000473 740. 1064.
878(40) 0.000625 739. 876.
791(38) 0.000693 739. 798.
746(37) 0.000730 739. 771.
730(36) 0.000772 739. 762.
728(36) 0.000772 739. 759.
751(37) 0.000730 739. 759.
772(38) 0.000693 739. 761.
798(38) 0.000693 738. 770.
842(39) 0.000657 738. 795.
831(39) 0.000657 738. 851.
943(42) 0.000567 738. 962.
1130(46) 0.000473 738. 1148.
1445(52) 0.000370 738. 1402.
1728(57) 0.0003078 738. 1659.
1788(58) 0.0002973 737. 1807.
1735(57) 0.0003078 737. 1749.
1556(54) 0.0003429 737. 1507.
1252(48) 0.000434 737. 1211.
1032(44) 0.000517 737. 977.
839(39) 0.000657 737. 841.
726(36) 0.000772 737. 780.
720(36) 0.000772 736. 758.
734(37) 0.000730 736. 750.
745(37) 0.000730 736. 747.
790(38) 0.000693 736. 745.
685(35) 0.000816 735.9 744.3
774(38) 0.000693 736. 744.
732(37) 0.000730 736. 746.
708(36) 0.000772 735. 752.
820(39) 0.000657 735. 763.
895(41) 0.000595 735. 780.
859(40) 0.000625 735. 802.
818(39) 0.000657 735. 821.
874(40) 0.000625 735. 826.
845(39) 0.000657 735. 812.
816(39) 0.000657 734. 788.
760(37) 0.000730 734. 765.
708(36) 0.000772 734. 749.
704(36) 0.000772 734. 741.
725(36) 0.000772 734. 738.
711(36) 0.000772 734. 736.
693(35) 0.000816 733.6 735.8
731(37) 0.000730 733. 736.
710(36) 0.000772 733. 736.
739(37) 0.000730 733. 736.
668(35) 0.000816 733.0 738.5
685(35) 0.000816 732.8 742.7
772(38) 0.000693 733. 751.
728(36) 0.000772 733. 763.
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960(41) 0.000595 788. 905.
873(39) 0.000657 790. 905.
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881(39) 0.000657 817. 908.
920(40) 0.000625 819. 909.
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880(39) 0.000657 841. 920.
910(40) 0.000625 843. 922.
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