# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BA_NaBr_anhydrous_OKOK_1
_database_code_depnum_ccdc_archive 'CCDC 1461793'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C4 H4 N2 O3 K1 Br1'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C4 H4 Br K N2 O3'
_chemical_formula_weight         247.09
_cell_formula_units_Z            4
_pd_char_colour                  white
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_cell_measurement_temperature    298

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical XPert PRO'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0215
_pd_proc_ls_prof_wR_factor       0.0290
_pd_proc_ls_prof_wR_expected     0.0139
_refine_ls_R_I_factor            0.0115
_refine_ls_goodness_of_fit_all   2.09046
_refine_ls_shift/su_max          0.0173412266
_refine_ls_number_parameters     0.000000
_refine_ls_number_restraints     ? #How many restraints used
_refine_diff_density_max         ? #Highest Fourier peak
_refine_diff_density_min         ? #Deepest Fourier hole

#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   13.3233(5)
_cell_length_b                   7.3226(2)
_cell_length_c                   8.0133(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.8638(9)
_cell_angle_gamma                90
_cell_volume                     774.44(5)
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P121/n1
_symmetry_space_group_name_Hall  '-P 2yn'
_space_group_IT_number           ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y+1/2, -z+1/2 '
'-x, -y, -z '
'x+1/2, -y+1/2, z+1/2 '

# Atomic coordinates & thermal parameters
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
Br1 Br 4 0.07351(8) -0.89133(16) 0.32054(13) 1 2.5(3)
K1 K 4 0.19560(16) 0.9501(3) -0.3007(2) 1 2.5(3)
O2 O 4 0.6740(4) -0.1923(7) 0.4446(5) 1 2.8(3)
O4 O 4 0.3745(3) -0.2454(7) 0.6441(4) 1 2.8(3)
O6 O 4 0.6751(2) -0.0997(7) 0.9999(4) 1 2.8(3)
N3 N 4 0.5237(3) -0.2139(6) 0.5451(4) 1 2.1(4)
C6 C 4 0.6248(2) -0.1231(5) 0.8632(4) 1 2.0(3)
C4 C 4 0.4631(3) -0.2038(5) 0.6717(4) 1 2.0(3)
C2 C 4 0.6259(3) -0.1821(6) 0.5636(4) 1 2.0(3)
C5 C 4 0.5119(2) -0.1312(4) 0.8377(3) 1 2.0(3)
H5a H 4 0.4887(3) -0.2178(4) 0.9360(4) 1 2.0(3)
H5b H 4 0.4837(3) 0.0069(4) 0.8512(4) 1 2.0(3)
N1 N 4 0.6716(2) -0.1361(6) 0.7219(5) 1 2.0(3)
H3 H 4 0.4895(4) -0.2478(7) 0.4283(4) 1 2.0(3)
H1 H 4 0.7470(3) -0.1093(8) 0.7354(6) 1 2.0(3)

# Molecular Geometry
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
Br1 H3 2.308(3) 1_555 2_545
Br1 H1 2.492(3) 1_555 3_646
Br1 H5a 2.559(3) 1_555 2_546
Br1 H5b 3.082(3) 1_555 4_444
K1 O2 2.769(5) 1_555 4_454
K1 O4 2.782(5) 1_555 2_565
K1 O2 2.835(5) 1_555 3_665
K1 O4 2.865(5) 1_555 1_564
K1 O6 2.973(4) 1_555 3_666
K1 O6 3.015(5) 1_555 4_453
O2 C2 1.22242 1_555 1_555
O2 N3 2.26382 1_555 1_555
O2 N1 2.26449 1_555 1_555
O2 H1 2.47533 1_555 1_555
O2 H3 2.47752 1_555 1_555
O2 K1 2.769(5) 1_555 4_555
O2 K1 2.835(5) 1_555 3_665
O4 C4 1.21021 1_555 1_555
O4 N3 2.25148 1_555 1_555
O4 C5 2.38366 1_555 1_555
O4 H3 2.46306 1_555 1_555
O4 H5a 2.61845 1_555 1_555
O4 H5b 2.76131 1_555 1_555
O4 K1 2.782(5) 1_555 2_535
O4 K1 2.865(5) 1_555 1_546
O4 O6 2.973(3) 1_555 4_444
O6 C6 1.21531 1_555 1_555
O6 N1 2.23832 1_555 1_555
O6 C5 2.38688 1_555 1_555
O6 H1 2.44415 1_555 1_555
O6 H5a 2.61323 1_555 1_555
O6 H5b 2.655(7) 1_555 3_657
O6 H5b 2.77462 1_555 1_555
O6 O4 2.973(3) 1_555 4_545
O6 K1 2.973(4) 1_555 3_666
O6 K1 3.015(5) 1_555 4_556
N3 H3 1.01500 1_555 1_555
N3 C2 1.36834 1_555 1_555
N3 C4 1.38236 1_555 1_555
N3 O4 2.25148 1_555 1_555
N3 O2 2.26382 1_555 1_555
N3 N1 2.33430 1_555 1_555
N3 C5 2.44723 1_555 1_555
N3 C6 2.79548 1_555 1_555
N3 H5b 3.04486 1_555 1_555
C6 O6 1.21531 1_555 1_555
C6 N1 1.36898 1_555 1_555
C6 C5 1.49168 1_555 1_555
C6 H1 2.04136 1_555 1_555
C6 H5a 2.09770 1_555 1_555
C6 H5b 2.09770 1_555 1_555
C6 C2 2.44168 1_555 1_555
C6 C4 2.53853 1_555 1_555
C6 N3 2.79548 1_555 1_555
C6 H5b 2.993(6) 1_555 3_657
C4 O4 1.21021 1_555 1_555
C4 N3 1.38236 1_555 1_555
C4 C5 1.49617 1_555 1_555
C4 H3 2.05449 1_555 1_555
C4 H5b 2.10160 1_555 1_555
C4 H5a 2.10161 1_555 1_555
C4 C2 2.44799 1_555 1_555
C4 C6 2.53853 1_555 1_555
C4 N1 2.79657 1_555 1_555
C2 O2 1.22242 1_555 1_555
C2 N3 1.36834 1_555 1_555
C2 N1 1.37204 1_555 1_555
C2 H3 2.04192 1_555 1_555
C2 H1 2.04411 1_555 1_555
C2 C6 2.44168 1_555 1_555
C2 C4 2.44799 1_555 1_555
C2 C5 2.86039 1_555 1_555
C5 H5b 1.08901 1_555 1_555
C5 H5a 1.08901 1_555 1_555
C5 C6 1.49168 1_555 1_555
C5 C4 1.49617 1_555 1_555
C5 O4 2.38366 1_555 1_555
C5 O6 2.38688 1_555 1_555
C5 N1 2.43549 1_555 1_555
C5 N3 2.44723 1_555 1_555
C5 H5b 2.647(6) 1_555 3_657
C5 C2 2.86039 1_555 1_555
C5 H5a 3.134(6) 1_555 3_657
H5a C5 1.08901 1_555 1_555
H5a H5b 1.77834 1_555 1_555
H5a C6 2.09770 1_555 1_555
H5a C4 2.10161 1_555 1_555
H5a H5b 2.292(5) 1_555 3_657
H5a Br1 2.559(3) 1_555 2_556
H5a O6 2.61323 1_555 1_555
H5a O4 2.61845 1_555 1_555
H5a C5 3.134(6) 1_555 3_657
H5b C5 1.08901 1_555 1_555
H5b H5a 1.77834 1_555 1_555
H5b C6 2.09770 1_555 1_555
H5b C4 2.10160 1_555 1_555
H5b H5a 2.292(5) 1_555 3_657
H5b H5b 2.367(6) 1_555 3_657
H5b C5 2.647(6) 1_555 3_657
H5b O6 2.655(7) 1_555 3_657
H5b O4 2.76131 1_555 1_555
H5b O6 2.77462 1_555 1_555
H5b H3 2.911(6) 1_555 3_656
H5b C6 2.993(6) 1_555 3_657
H5b N1 3.02460 1_555 1_555
H5b N3 3.04486 1_555 1_555
H5b Br1 3.082(3) 1_555 4_545
N1 H1 1.01500 1_555 1_555
N1 C6 1.36898 1_555 1_555
N1 C2 1.37204 1_555 1_555
N1 O6 2.23832 1_555 1_555
N1 O2 2.26449 1_555 1_555
N1 N3 2.33430 1_555 1_555
N1 C5 2.43549 1_555 1_555
N1 C4 2.79657 1_555 1_555
N1 H5b 3.02460 1_555 1_555
H3 N3 1.01500 1_555 1_555
H3 C2 2.04192 1_555 1_555
H3 C4 2.05449 1_555 1_555
H3 Br1 2.308(3) 1_555 2_555
H3 O4 2.46306 1_555 1_555
H3 O2 2.47752 1_555 1_555
H3 H5b 2.911(6) 1_555 3_656
H1 N1 1.01500 1_555 1_555
H1 C6 2.04136 1_555 1_555
H1 C2 2.04411 1_555 1_555
H1 O6 2.44415 1_555 1_555
H1 O2 2.47533 1_555 1_555
H1 Br1 2.492(3) 1_555 3_646
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
H1 Br1 H3 95.07(14) 3_646 1_555 2_545
H5a Br1 H1 123.71(14) 2_546 1_555 3_646
H5a Br1 H3 108.35(14) 2_546 1_555 2_545
H5b Br1 H5a 46.83(11) 4_444 1_555 2_546
H5b Br1 H1 113.90(18) 4_444 1_555 3_646
H5b Br1 H3 63.49(13) 4_444 1_555 2_545
O4 K1 O2 98.77(13) 2_565 1_555 4_454
O2 K1 O4 86.80(13) 3_665 1_555 2_565
O2 K1 O2 147.57(8) 3_665 1_555 4_454
O4 K1 O2 71.40(15) 1_564 1_555 3_665
O4 K1 O4 143.85(13) 1_564 1_555 2_565
O4 K1 O2 86.46(11) 1_564 1_555 4_454
O6 K1 O4 84.67(11) 3_666 1_555 1_564
O6 K1 O2 77.29(11) 3_666 1_555 3_665
O6 K1 O4 62.10(12) 3_666 1_555 2_565
O6 K1 O2 77.33(12) 3_666 1_555 4_454
O6 K1 O6 138.01(15) 4_453 1_555 3_666
O6 K1 O4 60.67(8) 4_453 1_555 1_564
O6 K1 O2 109.46(9) 4_453 1_555 3_665
O6 K1 O4 155.43(11) 4_453 1_555 2_565
O6 K1 O2 77.58(13) 4_453 1_555 4_454
N3 O2 C2 30.946 1_555 1_555 1_555
N1 O2 N3 62.060 1_555 1_555 1_555
N1 O2 C2 31.117 1_555 1_555 1_555
H1 O2 N1 24.207 1_555 1_555 1_555
H1 O2 N3 86.264 1_555 1_555 1_555
H1 O2 C2 55.323 1_555 1_555 1_555
H3 O2 H1 110.448 1_555 1_555 1_555
H3 O2 N1 86.245 1_555 1_555 1_555
H3 O2 N3 24.185 1_555 1_555 1_555
H3 O2 C2 55.130 1_555 1_555 1_555
K1 O2 H3 92.83(17) 4_555 1_555 1_555
K1 O2 H1 140.37(17) 4_555 1_555 1_555
K1 O2 N1 146.86(16) 4_555 1_555 1_555
K1 O2 N3 112.83(16) 4_555 1_555 1_555
K1 O2 C2 135.39(16) 4_555 1_555 1_555
K1 O2 K1 90.51(9) 3_665 1_555 4_555
K1 O2 H3 137.73(17) 3_665 1_555 1_555
K1 O2 H1 92.60(15) 3_665 1_555 1_555
K1 O2 N1 112.15(15) 3_665 1_555 1_555
K1 O2 N3 144.03(17) 3_665 1_555 1_555
K1 O2 C2 134.06(15) 3_665 1_555 1_555
N3 O4 C4 31.972 1_555 1_555 1_555
C5 O4 N3 63.662 1_555 1_555 1_555
C5 O4 C4 31.716 1_555 1_555 1_555
H3 O4 C5 87.888 1_555 1_555 1_555
H3 O4 N3 24.336 1_555 1_555 1_555
H3 O4 C4 56.271 1_555 1_555 1_555
H5a O4 H3 106.644 1_555 1_555 1_555
H5a O4 C5 24.576 1_555 1_555 1_555
H5a O4 N3 82.717 1_555 1_555 1_555
H5a O4 C4 51.974 1_555 1_555 1_555
H5b O4 H5a 38.490 1_555 1_555 1_555
H5b O4 H3 95.704 1_555 1_555 1_555
H5b O4 C5 22.965 1_555 1_555 1_555
H5b O4 N3 74.021 1_555 1_555 1_555
H5b O4 C4 45.642 1_555 1_555 1_555
K1 O4 H5b 116.54(11) 2_535 1_555 1_555
K1 O4 H5a 81.29(12) 2_535 1_555 1_555
K1 O4 H3 126.19(14) 2_535 1_555 1_555
K1 O4 C5 105.24(13) 2_535 1_555 1_555
K1 O4 N3 127.45(16) 2_535 1_555 1_555
K1 O4 C4 119.91(15) 2_535 1_555 1_555
K1 O4 K1 89.62(11) 1_546 1_555 2_535
K1 O4 H5b 87.38(14) 1_546 1_555 1_555
K1 O4 H5a 102.58(11) 1_546 1_555 1_555
K1 O4 H3 136.25(13) 1_546 1_555 1_555
K1 O4 C5 107.78(13) 1_546 1_555 1_555
K1 O4 N3 142.79(16) 1_546 1_555 1_555
K1 O4 C4 131.10(15) 1_546 1_555 1_555
O6 O4 K1 62.16(10) 4_444 1_555 1_546
O6 O4 K1 62.11(12) 4_444 1_555 2_535
O6 O4 H5b 149.14(16) 4_444 1_555 1_555
O6 O4 H5a 139.10(17) 4_444 1_555 1_555
O6 O4 H3 109.46(17) 4_444 1_555 1_555
O6 O4 C5 162.33(17) 4_444 1_555 1_555
O6 O4 N3 133.44(17) 4_444 1_555 1_555
O6 O4 C4 164.72(17) 4_444 1_555 1_555
N1 O6 C6 32.017 1_555 1_555 1_555
C5 O6 N1 63.452 1_555 1_555 1_555
C5 O6 C6 31.455 1_555 1_555 1_555
H1 O6 C5 87.761 1_555 1_555 1_555
H1 O6 N1 24.534 1_555 1_555 1_555
H1 O6 C6 56.445 1_555 1_555 1_555
H5a O6 H1 107.184 1_555 1_555 1_555
H5a O6 C5 24.627 1_555 1_555 1_555
H5a O6 N1 82.867 1_555 1_555 1_555
H5a O6 C6 52.056 1_555 1_555 1_555
H5b O6 H5a 51.58(13) 3_657 1_555 1_555
H5b O6 H1 145.91(14) 3_657 1_555 1_555
H5b O6 C5 63.06(13) 3_657 1_555 1_555
H5b O6 N1 124.64(14) 3_657 1_555 1_555
H5b O6 C6 93.80(14) 3_657 1_555 1_555
H5b O6 H5b 51.62(14) 1_555 1_555 3_657
H5b O6 H5a 38.398 1_555 1_555 1_555
H5b O6 H1 94.702 1_555 1_555 1_555
H5b O6 C5 22.807 1_555 1_555 1_555
H5b O6 N1 73.343 1_555 1_555 1_555
H5b O6 C6 44.923 1_555 1_555 1_555
O4 O6 H5b 173.68(13) 4_545 1_555 1_555
O4 O6 H5b 130.36(19) 4_545 1_555 3_657
O4 O6 H5a 136.40(15) 4_545 1_555 1_555
O4 O6 H1 83.71(16) 4_545 1_555 1_555
O4 O6 C5 150.88(14) 4_545 1_555 1_555
O4 O6 N1 103.71(16) 4_545 1_555 1_555
O4 O6 C6 130.48(15) 4_545 1_555 1_555
K1 O6 O4 55.79(11) 3_666 1_555 4_545
K1 O6 H5b 129.88(17) 3_666 1_555 1_555
K1 O6 H5b 87.17(14) 3_666 1_555 3_657
K1 O6 H5a 135.27(13) 3_666 1_555 1_555
K1 O6 H1 117.47(13) 3_666 1_555 1_555
K1 O6 C5 149.40(15) 3_666 1_555 1_555
K1 O6 N1 141.41(13) 3_666 1_555 1_555
K1 O6 C6 165.77(18) 3_666 1_555 1_555
K1 O6 K1 83.31(10) 4_556 1_555 3_666
K1 O6 O4 57.17(11) 4_556 1_555 4_545
K1 O6 H5b 118.57(13) 4_556 1_555 1_555
K1 O6 H5b 89.99(17) 4_556 1_555 3_657
K1 O6 H5a 80.61(13) 4_556 1_555 1_555
K1 O6 H1 114.64(12) 4_556 1_555 1_555
K1 O6 C5 102.48(13) 4_556 1_555 1_555
K1 O6 N1 114.44(12) 4_556 1_555 1_555
K1 O6 C6 110.87(13) 4_556 1_555 1_555
C2 N3 H3 117.134 1_555 1_555 1_555
C4 N3 C2 125.733 1_555 1_555 1_555
C4 N3 H3 117.133 1_555 1_555 1_555
O4 N3 C4 27.618 1_555 1_555 1_555
O4 N3 C2 153.201 1_555 1_555 1_555
O4 N3 H3 89.589 1_555 1_555 1_555
O2 N3 O4 178.118 1_555 1_555 1_555
O2 N3 C4 153.077 1_555 1_555 1_555
O2 N3 C2 27.347 1_555 1_555 1_555
O2 N3 H3 89.788 1_555 1_555 1_555
N1 N3 O2 58.984 1_555 1_555 1_555
N1 N3 O4 121.618 1_555 1_555 1_555
N1 N3 C4 94.095 1_555 1_555 1_555
N1 N3 C2 31.638 1_555 1_555 1_555
N1 N3 H3 148.771 1_555 1_555 1_555
C5 N3 N1 61.188 1_555 1_555 1_555
C5 N3 O2 119.986 1_555 1_555 1_555
C5 N3 O4 60.799 1_555 1_555 1_555
C5 N3 C4 33.202 1_555 1_555 1_555
C5 N3 C2 92.743 1_555 1_555 1_555
C5 N3 H3 149.869 1_555 1_555 1_555
C6 N3 C5 32.195 1_555 1_555 1_555
C6 N3 N1 29.226 1_555 1_555 1_555
C6 N3 O2 88.208 1_555 1_555 1_555
C6 N3 O4 92.397 1_555 1_555 1_555
C6 N3 C4 64.876 1_555 1_555 1_555
C6 N3 C2 60.860 1_555 1_555 1_555
C6 N3 H3 177.922 1_555 1_555 1_555
H5b N3 C6 41.826 1_555 1_555 1_555
H5b N3 C5 19.198 1_555 1_555 1_555
H5b N3 N1 66.923 1_555 1_555 1_555
H5b N3 O2 120.699 1_555 1_555 1_555
H5b N3 O4 60.673 1_555 1_555 1_555
H5b N3 C4 36.519 1_555 1_555 1_555
H5b N3 C2 95.963 1_555 1_555 1_555
H5b N3 H3 140.102 1_555 1_555 1_555
N1 C6 O6 119.906 1_555 1_555 1_555
C5 C6 N1 116.658 1_555 1_555 1_555
C5 C6 O6 123.386 1_555 1_555 1_555
H1 C6 C5 142.366 1_555 1_555 1_555
H1 C6 N1 26.290 1_555 1_555 1_555
H1 C6 O6 93.811 1_555 1_555 1_555
H5a C6 H1 159.262 1_555 1_555 1_555
H5a C6 C5 29.636 1_555 1_555 1_555
H5a C6 N1 135.720 1_555 1_555 1_555
H5a C6 O6 100.757 1_555 1_555 1_555
H5b C6 H5a 50.159 1_555 1_555 1_555
H5b C6 H1 136.543 1_555 1_555 1_555
H5b C6 C5 29.636 1_555 1_555 1_555
H5b C6 N1 120.024 1_555 1_555 1_555
H5b C6 O6 110.928 1_555 1_555 1_555
C2 C6 H5b 99.252 1_555 1_555 1_555
C2 C6 H5a 109.651 1_555 1_555 1_555
C2 C6 H1 53.350 1_555 1_555 1_555
C2 C6 C5 89.960 1_555 1_555 1_555
C2 C6 N1 27.060 1_555 1_555 1_555
C2 C6 O6 146.601 1_555 1_555 1_555
C4 C6 C2 58.846 1_555 1_555 1_555
C4 C6 H5b 52.876 1_555 1_555 1_555
C4 C6 H5a 52.877 1_555 1_555 1_555
C4 C6 H1 112.177 1_555 1_555 1_555
C4 C6 C5 31.884 1_555 1_555 1_555
C4 C6 N1 85.896 1_555 1_555 1_555
C4 C6 O6 153.546 1_555 1_555 1_555
N3 C6 C4 29.540 1_555 1_555 1_555
N3 C6 C2 29.306 1_555 1_555 1_555
N3 C6 H5b 75.463 1_555 1_555 1_555
N3 C6 H5a 81.249 1_555 1_555 1_555
N3 C6 H1 82.650 1_555 1_555 1_555
N3 C6 C5 60.940 1_555 1_555 1_555
N3 C6 N1 56.362 1_555 1_555 1_555
N3 C6 O6 173.111 1_555 1_555 1_555
H5b C6 N3 122.81(13) 3_657 1_555 1_555
H5b C6 C4 93.98(13) 3_657 1_555 1_555
H5b C6 C2 150.52(13) 3_657 1_555 1_555
H5b C6 H5b 51.85(13) 3_657 1_555 1_555
H5b C6 H5a 49.82(13) 3_657 1_555 1_555
H5b C6 H1 150.66(12) 3_657 1_555 1_555
H5b C6 C5 62.11(13) 3_657 1_555 1_555
H5b C6 N1 167.13(13) 3_657 1_555 1_555
H5b C6 O6 62.29(13) 3_657 1_555 1_555
N3 C4 O4 120.410 1_555 1_555 1_555
C5 C4 N3 116.404 1_555 1_555 1_555
C5 C4 O4 123.120 1_555 1_555 1_555
H3 C4 C5 142.179 1_555 1_555 1_555
H3 C4 N3 26.083 1_555 1_555 1_555
H3 C4 O4 94.395 1_555 1_555 1_555
H5b C4 H3 137.885 1_555 1_555 1_555
H5b C4 C5 29.576 1_555 1_555 1_555
H5b C4 N3 120.437 1_555 1_555 1_555
H5b C4 O4 110.045 1_555 1_555 1_555
H5a C4 H5b 50.060 1_555 1_555 1_555
H5a C4 H3 157.529 1_555 1_555 1_555
H5a C4 C5 29.576 1_555 1_555 1_555
H5a C4 N3 134.924 1_555 1_555 1_555
H5a C4 O4 101.050 1_555 1_555 1_555
C2 C4 H5a 109.281 1_555 1_555 1_555
C2 C4 H5b 98.945 1_555 1_555 1_555
C2 C4 H3 53.067 1_555 1_555 1_555
C2 C4 C5 89.614 1_555 1_555 1_555
C2 C4 N3 26.984 1_555 1_555 1_555
C2 C4 O4 147.264 1_555 1_555 1_555
C6 C4 C2 58.602 1_555 1_555 1_555
C6 C4 H5a 52.736 1_555 1_555 1_555
C6 C4 H5b 52.736 1_555 1_555 1_555
C6 C4 H3 111.666 1_555 1_555 1_555
C6 C4 C5 31.777 1_555 1_555 1_555
C6 C4 N3 85.584 1_555 1_555 1_555
C6 C4 O4 153.560 1_555 1_555 1_555
N1 C4 C6 29.227 1_555 1_555 1_555
N1 C4 C2 29.380 1_555 1_555 1_555
N1 C4 H5a 80.939 1_555 1_555 1_555
N1 C4 H5b 74.762 1_555 1_555 1_555
N1 C4 H3 82.447 1_555 1_555 1_555
N1 C4 C5 60.445 1_555 1_555 1_555
N1 C4 N3 56.364 1_555 1_555 1_555
N1 C4 O4 175.014 1_555 1_555 1_555
N3 C2 O2 121.707 1_555 1_555 1_555
N1 C2 N3 116.819 1_555 1_555 1_555
N1 C2 O2 121.469 1_555 1_555 1_555
H3 C2 N1 143.075 1_555 1_555 1_555
H3 C2 N3 26.256 1_555 1_555 1_555
H3 C2 O2 95.453 1_555 1_555 1_555
H1 C2 H3 169.295 1_555 1_555 1_555
H1 C2 N1 26.252 1_555 1_555 1_555
H1 C2 N3 143.058 1_555 1_555 1_555
H1 C2 O2 95.219 1_555 1_555 1_555
C6 C2 H1 53.247 1_555 1_555 1_555
C6 C2 H3 116.087 1_555 1_555 1_555
C6 C2 N1 26.994 1_555 1_555 1_555
C6 C2 N3 89.833 1_555 1_555 1_555
C6 C2 O2 148.460 1_555 1_555 1_555
C4 C2 C6 62.552 1_555 1_555 1_555
C4 C2 H1 115.779 1_555 1_555 1_555
C4 C2 H3 53.539 1_555 1_555 1_555
C4 C2 N1 89.536 1_555 1_555 1_555
C4 C2 N3 27.283 1_555 1_555 1_555
C4 C2 O2 148.987 1_555 1_555 1_555
C5 C2 C4 31.537 1_555 1_555 1_555
C5 C2 C6 31.433 1_555 1_555 1_555
C5 C2 H1 84.381 1_555 1_555 1_555
C5 C2 H3 84.914 1_555 1_555 1_555
C5 C2 N1 58.230 1_555 1_555 1_555
C5 C2 N3 58.713 1_555 1_555 1_555
C5 C2 O2 175.929 1_555 1_555 1_555
H5a C5 H5b 109.471 1_555 1_555 1_555
C6 C5 H5a 107.728 1_555 1_555 1_555
C6 C5 H5b 107.728 1_555 1_555 1_555
C4 C5 C6 116.340 1_555 1_555 1_555
C4 C5 H5a 107.728 1_555 1_555 1_555
C4 C5 H5b 107.728 1_555 1_555 1_555
O4 C5 C4 25.165 1_555 1_555 1_555
O4 C5 C6 140.705 1_555 1_555 1_555
O4 C5 H5a 89.873 1_555 1_555 1_555
O4 C5 H5b 98.385 1_555 1_555 1_555
O6 C5 O4 161.771 1_555 1_555 1_555
O6 C5 C4 140.478 1_555 1_555 1_555
O6 C5 C6 25.160 1_555 1_555 1_555
O6 C5 H5a 89.403 1_555 1_555 1_555
O6 C5 H5b 99.023 1_555 1_555 1_555
N1 C5 O6 55.300 1_555 1_555 1_555
N1 C5 O4 112.350 1_555 1_555 1_555
N1 C5 C4 87.252 1_555 1_555 1_555
N1 C5 C6 30.155 1_555 1_555 1_555
N1 C5 H5a 128.041 1_555 1_555 1_555
N1 C5 H5b 112.508 1_555 1_555 1_555
N3 C5 N1 57.119 1_555 1_555 1_555
N3 C5 O6 111.867 1_555 1_555 1_555
N3 C5 O4 55.539 1_555 1_555 1_555
N3 C5 C4 30.394 1_555 1_555 1_555
N3 C5 C6 86.865 1_555 1_555 1_555
N3 C5 H5a 127.651 1_555 1_555 1_555
N3 C5 H5b 113.159 1_555 1_555 1_555
H5b C5 N3 172.44(12) 3_657 1_555 1_555
H5b C5 N1 117.14(16) 3_657 1_555 1_555
H5b C5 O6 63.43(16) 3_657 1_555 1_555
H5b C5 O4 130.51(16) 3_657 1_555 1_555
H5b C5 C4 155.57(16) 3_657 1_555 1_555
H5b C5 C6 88.01(16) 3_657 1_555 1_555
H5b C5 H5a 59.38(15) 3_657 1_555 1_555
H5b C5 H5b 63.30(15) 3_657 1_555 1_555
C2 C5 H5b 145.33(16) 1_555 1_555 3_657
C2 C5 N3 28.544 1_555 1_555 1_555
C2 C5 N1 28.616 1_555 1_555 1_555
C2 C5 O6 83.754 1_555 1_555 1_555
C2 C5 O4 84.013 1_555 1_555 1_555
C2 C5 C4 58.849 1_555 1_555 1_555
C2 C5 C6 58.607 1_555 1_555 1_555
C2 C5 H5a 135.443 1_555 1_555 1_555
C2 C5 H5b 115.086 1_555 1_555 1_555
H5a C5 C2 126.46(13) 3_657 1_555 1_555
H5a C5 H5b 34.54(7) 3_657 1_555 3_657
H5a C5 N3 139.60(13) 3_657 1_555 1_555
H5a C5 N1 107.71(13) 3_657 1_555 1_555
H5a C5 O6 71.36(13) 3_657 1_555 1_555
H5a C5 O4 126.87(13) 3_657 1_555 1_555
H5a C5 C4 140.26(13) 3_657 1_555 1_555
H5a C5 C6 88.32(13) 3_657 1_555 1_555
H5a C5 H5a 91.90(13) 3_657 1_555 1_555
H5a C5 H5b 32.57(13) 3_657 1_555 1_555
H5b H5a C5 35.264 1_555 1_555 1_555
C6 H5a H5b 64.920 1_555 1_555 1_555
C6 H5a C5 42.636 1_555 1_555 1_555
C4 H5a C6 74.388 1_555 1_555 1_555
C4 H5a H5b 64.970 1_555 1_555 1_555
C4 H5a C5 42.696 1_555 1_555 1_555
H5b H5a C4 134.74(18) 3_657 1_555 1_555
H5b H5a C6 85.83(18) 3_657 1_555 1_555
H5b H5a H5b 69.79(18) 3_657 1_555 1_555
H5b H5a C5 96.49(18) 3_657 1_555 1_555
Br1 H5a H5b 78.66(16) 2_556 1_555 3_657
Br1 H5a C4 140.15(12) 2_556 1_555 1_555
Br1 H5a C6 139.36(13) 2_556 1_555 1_555
Br1 H5a H5b 138.74(12) 2_556 1_555 1_555
Br1 H5a C5 173.99(12) 2_556 1_555 1_555
O6 H5a Br1 114.41(13) 1_555 1_555 2_556
O6 H5a H5b 65.16(18) 1_555 1_555 3_657
O6 H5a C4 101.552 1_555 1_555 1_555
O6 H5a C6 27.186 1_555 1_555 1_555
O6 H5a H5b 75.718 1_555 1_555 1_555
O6 H5a C5 65.971 1_555 1_555 1_555
O4 H5a O6 128.407 1_555 1_555 1_555
O4 H5a Br1 115.68(13) 1_555 1_555 2_556
O4 H5a H5b 136.94(18) 1_555 1_555 3_657
O4 H5a C4 26.976 1_555 1_555 1_555
O4 H5a C6 101.306 1_555 1_555 1_555
O4 H5a H5b 75.105 1_555 1_555 1_555
O4 H5a C5 65.551 1_555 1_555 1_555
C5 H5a O4 122.17(13) 3_657 1_555 1_555
C5 H5a O6 72.20(13) 3_657 1_555 1_555
C5 H5a Br1 86.39(13) 3_657 1_555 2_556
C5 H5a H5b 14.82(6) 3_657 1_555 3_657
C5 H5a C4 122.02(13) 3_657 1_555 1_555
C5 H5a C6 87.82(13) 3_657 1_555 1_555
C5 H5a H5b 57.56(13) 3_657 1_555 1_555
C5 H5a C5 88.10(13) 3_657 1_555 1_555
H5a H5b C5 35.264 1_555 1_555 1_555
C6 H5b H5a 64.920 1_555 1_555 1_555
C6 H5b C5 42.636 1_555 1_555 1_555
C4 H5b C6 74.388 1_555 1_555 1_555
C4 H5b H5a 64.970 1_555 1_555 1_555
C4 H5b C5 42.696 1_555 1_555 1_555
H5a H5b C4 175.03(17) 3_657 1_555 1_555
H5a H5b C6 102.72(18) 3_657 1_555 1_555
H5a H5b H5a 110.21(18) 3_657 1_555 1_555
H5a H5b C5 132.62(18) 3_657 1_555 1_555
H5b H5b H5a 44.84(11) 3_657 1_555 3_657
H5b H5b C4 130.32(16) 3_657 1_555 1_555
H5b H5b C6 83.96(17) 3_657 1_555 1_555
H5b H5b H5a 65.37(16) 3_657 1_555 1_555
H5b H5b C5 92.43(16) 3_657 1_555 1_555
C5 H5b H5b 24.27(6) 3_657 1_555 3_657
C5 H5b H5a 24.13(6) 3_657 1_555 3_657
C5 H5b C4 151.76(15) 3_657 1_555 1_555
C5 H5b C6 102.04(16) 3_657 1_555 1_555
C5 H5b H5a 87.89(15) 3_657 1_555 1_555
C5 H5b C5 116.70(15) 3_657 1_555 1_555
O6 H5b C5 53.51(12) 3_657 1_555 3_657
O6 H5b H5b 66.79(16) 3_657 1_555 3_657
O6 H5b H5a 63.26(15) 3_657 1_555 3_657
O6 H5b C4 117.23(14) 3_657 1_555 1_555
O6 H5b C6 149.28(15) 3_657 1_555 1_555
O6 H5b H5a 93.18(15) 3_657 1_555 1_555
O6 H5b C5 126.08(15) 3_657 1_555 1_555
O4 H5b O6 93.10(13) 1_555 1_555 3_657
O4 H5b C5 137.55(16) 1_555 1_555 3_657
O4 H5b H5b 125.86(17) 1_555 1_555 3_657
O4 H5b H5a 156.25(18) 1_555 1_555 3_657
O4 H5b C4 24.313 1_555 1_555 1_555
O4 H5b C6 96.867 1_555 1_555 1_555
O4 H5b H5a 66.405 1_555 1_555 1_555
O4 H5b C5 58.650 1_555 1_555 1_555
O6 H5b O4 116.611 1_555 1_555 1_555
O6 H5b O6 128.38(14) 1_555 1_555 3_657
O6 H5b C5 77.97(16) 1_555 1_555 3_657
O6 H5b H5b 61.59(18) 1_555 1_555 3_657
O6 H5b H5a 79.97(18) 1_555 1_555 3_657
O6 H5b C4 96.548 1_555 1_555 1_555
O6 H5b C6 24.149 1_555 1_555 1_555
O6 H5b H5a 65.884 1_555 1_555 1_555
O6 H5b C5 58.169 1_555 1_555 1_555
H3 H5b O6 107.38(18) 3_656 1_555 1_555
H3 H5b O4 93.04(18) 3_656 1_555 1_555
H3 H5b O6 112.3(2) 3_656 1_555 3_657
H3 H5b C5 121.8(2) 3_656 1_555 3_657
H3 H5b H5b 140.9(2) 3_656 1_555 3_657
H3 H5b H5a 98.0(2) 3_656 1_555 3_657
H3 H5b C4 86.36(17) 3_656 1_555 1_555
H3 H5b C6 96.13(18) 3_656 1_555 1_555
H3 H5b H5a 148.51(17) 3_656 1_555 1_555
H3 H5b C5 113.94(17) 3_656 1_555 1_555
C6 H5b H3 122.6(2) 3_657 1_555 3_656
C6 H5b O6 105.27(13) 3_657 1_555 1_555
C6 H5b O4 112.30(13) 3_657 1_555 1_555
C6 H5b O6 23.90(5) 3_657 1_555 3_657
C6 H5b C5 29.88(7) 3_657 1_555 3_657
C6 H5b H5b 44.19(11) 3_657 1_555 3_657
C6 H5b H5a 44.35(11) 3_657 1_555 3_657
C6 H5b C4 134.46(13) 3_657 1_555 1_555
C6 H5b C6 128.15(13) 3_657 1_555 1_555
C6 H5b H5a 88.14(13) 3_657 1_555 1_555
C6 H5b C5 123.31(13) 3_657 1_555 1_555
N1 H5b C6 150.42(13) 1_555 1_555 3_657
N1 H5b H3 75.63(18) 1_555 1_555 3_656
N1 H5b O6 45.152 1_555 1_555 1_555
N1 H5b O4 87.446 1_555 1_555 1_555
N1 H5b O6 171.98(15) 1_555 1_555 3_657
N1 H5b C5 121.94(16) 1_555 1_555 3_657
N1 H5b H5b 106.51(18) 1_555 1_555 3_657
N1 H5b H5a 115.61(18) 1_555 1_555 3_657
N1 H5b C4 63.139 1_555 1_555 1_555
N1 H5b C6 23.072 1_555 1_555 1_555
N1 H5b H5a 79.695 1_555 1_555 1_555
N1 H5b C5 48.064 1_555 1_555 1_555
N3 H5b N1 45.236 1_555 1_555 1_555
N3 H5b C6 157.36(13) 1_555 1_555 3_657
N3 H5b H3 69.43(17) 1_555 1_555 3_656
N3 H5b O6 86.837 1_555 1_555 1_555
N3 H5b O4 45.306 1_555 1_555 1_555
N3 H5b O6 137.36(14) 1_555 1_555 3_657
N3 H5b C5 163.22(15) 1_555 1_555 3_657
N3 H5b H5b 139.53(16) 1_555 1_555 3_657
N3 H5b H5a 158.25(18) 1_555 1_555 3_657
N3 H5b C4 23.043 1_555 1_555 1_555
N3 H5b C6 62.711 1_555 1_555 1_555
N3 H5b H5a 79.342 1_555 1_555 1_555
N3 H5b C5 47.643 1_555 1_555 1_555
Br1 H5b N3 107.94(10) 4_545 1_555 1_555
Br1 H5b N1 86.58(12) 4_545 1_555 1_555
Br1 H5b C6 92.00(13) 4_545 1_555 3_657
Br1 H5b H3 45.19(10) 4_545 1_555 3_656
Br1 H5b O6 86.97(14) 4_545 1_555 1_555
Br1 H5b O4 137.87(12) 4_545 1_555 1_555
Br1 H5b O6 98.28(17) 4_545 1_555 3_657
Br1 H5b C5 78.60(13) 4_545 1_555 3_657
Br1 H5b H5b 95.73(17) 4_545 1_555 3_657
Br1 H5b H5a 54.51(13) 4_545 1_555 3_657
Br1 H5b C4 129.18(10) 4_545 1_555 1_555
Br1 H5b C6 93.60(13) 4_545 1_555 1_555
Br1 H5b H5a 151.79(14) 4_545 1_555 1_555
Br1 H5b C5 134.21(13) 4_545 1_555 1_555
C6 N1 H1 117.027 1_555 1_555 1_555
C2 N1 C6 125.946 1_555 1_555 1_555
C2 N1 H1 117.027 1_555 1_555 1_555
O6 N1 C2 153.586 1_555 1_555 1_555
O6 N1 C6 28.077 1_555 1_555 1_555
O6 N1 H1 89.162 1_555 1_555 1_555
O2 N1 O6 175.885 1_555 1_555 1_555
O2 N1 C2 27.415 1_555 1_555 1_555
O2 N1 C6 153.356 1_555 1_555 1_555
O2 N1 H1 89.615 1_555 1_555 1_555
N3 N1 O2 58.956 1_555 1_555 1_555
N3 N1 O6 122.264 1_555 1_555 1_555
N3 N1 C2 31.543 1_555 1_555 1_555
N3 N1 C6 94.412 1_555 1_555 1_555
N3 N1 H1 148.552 1_555 1_555 1_555
C5 N1 N3 61.694 1_555 1_555 1_555
C5 N1 O2 120.463 1_555 1_555 1_555
C5 N1 O6 61.248 1_555 1_555 1_555
C5 N1 C2 93.154 1_555 1_555 1_555
C5 N1 C6 33.187 1_555 1_555 1_555
C5 N1 H1 149.351 1_555 1_555 1_555
C4 N1 C5 32.302 1_555 1_555 1_555
C4 N1 N3 29.541 1_555 1_555 1_555
C4 N1 O2 88.496 1_555 1_555 1_555
C4 N1 O6 92.813 1_555 1_555 1_555
C4 N1 C2 61.084 1_555 1_555 1_555
C4 N1 C6 64.878 1_555 1_555 1_555
C4 N1 H1 177.692 1_555 1_555 1_555
H5b N1 C4 42.099 1_555 1_555 1_555
H5b N1 C5 19.428 1_555 1_555 1_555
H5b N1 N3 67.841 1_555 1_555 1_555
H5b N1 O2 121.504 1_555 1_555 1_555
H5b N1 O6 61.505 1_555 1_555 1_555
H5b N1 C2 96.770 1_555 1_555 1_555
H5b N1 C6 36.905 1_555 1_555 1_555
H5b N1 H1 138.602 1_555 1_555 1_555
C2 H3 N3 36.611 1_555 1_555 1_555
C4 H3 C2 73.395 1_555 1_555 1_555
C4 H3 N3 36.784 1_555 1_555 1_555
Br1 H3 C4 143.36(17) 2_555 1_555 1_555
Br1 H3 C2 139.30(19) 2_555 1_555 1_555
Br1 H3 N3 166.7(2) 2_555 1_555 1_555
O4 H3 Br1 114.98(17) 1_555 1_555 2_555
O4 H3 C4 29.334 1_555 1_555 1_555
O4 H3 C2 102.664 1_555 1_555 1_555
O4 H3 N3 66.075 1_555 1_555 1_555
O2 H3 O4 132.071 1_555 1_555 1_555
O2 H3 Br1 111.18(18) 1_555 1_555 2_555
O2 H3 C4 102.811 1_555 1_555 1_555
O2 H3 C2 29.417 1_555 1_555 1_555
O2 H3 N3 66.027 1_555 1_555 1_555
H5b H3 O2 73.49(18) 3_656 1_555 1_555
H5b H3 O4 133.59(18) 3_656 1_555 1_555
H5b H3 Br1 71.32(11) 3_656 1_555 2_555
H5b H3 C4 133.66(17) 3_656 1_555 1_555
H5b H3 C2 94.13(18) 3_656 1_555 1_555
H5b H3 N3 118.34(18) 3_656 1_555 1_555
C6 H1 N1 36.683 1_555 1_555 1_555
C2 H1 C6 73.403 1_555 1_555 1_555
C2 H1 N1 36.721 1_555 1_555 1_555
O6 H1 C2 102.961 1_555 1_555 1_555
O6 H1 C6 29.744 1_555 1_555 1_555
O6 H1 N1 66.304 1_555 1_555 1_555
O2 H1 O6 132.329 1_555 1_555 1_555
O2 H1 C2 29.458 1_555 1_555 1_555
O2 H1 C6 102.860 1_555 1_555 1_555
O2 H1 N1 66.178 1_555 1_555 1_555
Br1 H1 O2 95.41(17) 3_646 1_555 1_555
Br1 H1 O6 130.98(17) 3_646 1_555 1_555
Br1 H1 C2 124.62(17) 3_646 1_555 1_555
Br1 H1 C6 160.23(17) 3_646 1_555 1_555
Br1 H1 N1 160.27(18) 3_646 1_555 1_555

#==============================================================================
# PD Data Block - Obs + Calc
#==============================================================================
_pd_proc_2theta_range_min        ? #Lowest value in column 2 below
_pd_proc_2theta_range_max        ? #Lowest value in column 2 below
_pd_proc_2theta_range_inc        
? #Step size between any two points in column 2 below
_pd_meas_number_of_points        ? #This is the last number in column 1 below

loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 9.01310 5856.61205 5867.55957 0.00017
2 9.03910 5848.46880 5806.43945 0.00017
3 9.06510 5840.34764 5806.43945 0.00017
4 9.09110 5832.24855 5791.20996 0.00017
5 9.11710 5824.17155 5821.69043 0.00017
6 9.14310 5816.11665 5700.25000 0.00018
7 9.16910 5808.08385 5715.35986 0.00017
8 9.19510 5800.07315 5867.55957 0.00017
9 9.22110 5792.08456 5700.25000 0.00018
10 9.24710 5784.11809 5625.00000 0.00018
11 9.27310 5776.17375 5700.25000 0.00018
12 9.29910 5768.25154 5730.48975 0.00017
13 9.32510 5760.35147 5760.81006 0.00017
14 9.35110 5752.47355 5821.69043 0.00017
15 9.37710 5744.61778 5700.25000 0.00018
16 9.40310 5736.78417 5655.03955 0.00018
17 9.42910 5728.97274 5745.64063 0.00017
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1892 58.17910 3641.37887 3600.00000 0.00028
1893 58.20510 3667.55912 3552.15991 0.00028
1894 58.23110 3701.97802 3612.00977 0.00028
1895 58.25710 3755.61709 3757.68994 0.00027
1896 58.28310 3821.64675 3868.84009 0.00026
1897 58.30910 3879.83412 3981.60986 0.00025
1898 58.33510 3908.12723 4070.43994 0.00025
1899 58.36110 3893.69245 4044.95972 0.00025
1900 58.38710 3836.86001 3918.75977 0.00026
1901 58.41310 3747.72693 3819.23999 0.00026
1902 58.43910 3640.80067 3721.00000 0.00027
1903 58.46510 3530.53106 3600.00000 0.00028
1904 58.49110 3427.24617 3528.36011 0.00028
1905 58.51710 3335.33467 3445.69019 0.00029
1906 58.54310 3255.06395 3352.41016 0.00030
1907 58.56910 3185.88568 3214.89014 0.00031
1908 58.59510 3128.91980 3124.81006 0.00032
1909 58.62110 3087.69612 3091.35986 0.00032
1910 58.64710 3067.02241 3058.08984 0.00033
1911 58.67310 3070.89503 3058.08984 0.00033
1912 58.69910 3100.61703 3036.00977 0.00033
1913 58.72510 3153.53623 3091.35986 0.00032
1914 58.75110 3222.57246 3136.00000 0.00032
1915 58.77710 3296.96450 3158.44019 0.00032
1916 58.80310 3364.61098 3226.23999 0.00031
1917 58.82910 3415.53971 3329.29004 0.00030
1918 58.85510 3444.68122 3260.40991 0.00031
1919 58.88110 3451.95661 3306.25000 0.00030
1920 58.90710 3439.74042 3387.23999 0.00030
1921 58.93310 3410.18994 3352.41016 0.00030
1922 58.95910 3365.10240 3340.83984 0.00030
1923 58.98510 3307.98674 3237.61011 0.00031
1924 59.01110 3245.05214 3169.68994 0.00032
1925 59.03710 3183.49971 3147.20972 0.00032
1926 59.06310 3129.12923 3080.25000 0.00032
1927 59.08910 3085.44156 3091.35986 0.00032
1928 59.11510 3054.34377 3113.63989 0.00032
1929 59.14110 3037.34130 3091.35986 0.00032
1930 59.16710 3035.99014 2959.36011 0.00034
1931 59.19310 3051.23782 2937.64014 0.00034
1932 59.21910 3082.53223 3069.16016 0.00033
1933 59.24510 3128.02985 3214.89014 0.00031
1934 59.27110 3186.62549 3136.00000 0.00032
1935 59.29710 3261.43703 3214.89014 0.00031
1936 59.32310 3363.02587 3283.28979 0.00030
1937 59.34910 3509.53519 3481.00000 0.00029
1938 59.37510 3721.71227 3648.16016 0.00027
1939 59.40110 4013.69354 4006.88989 0.00025
1940 59.42710 4382.52075 4303.35986 0.00023
1941 59.45310 4799.61110 4651.23975 0.00021
1942 59.47910 5208.86394 4942.09033 0.00020
1943 59.50510 5537.13069 5155.24023 0.00019
1944 59.53110 5718.94366 5387.56006 0.00019
1945 59.55710 5726.88744 5343.60986 0.00019
1946 59.58310 5587.17984 5140.88965 0.00019
1947 59.60910 5363.18508 5083.69043 0.00020
1948 59.63510 5116.65203 4984.35986 0.00020
1949 59.66110 4878.95885 4984.35986 0.00020
1950 59.68710 4651.06411 4664.89063 0.00021
1951 59.71310 4422.71782 4489.00000 0.00022
1952 59.73910 4191.42229 4238.00977 0.00024
1953 59.76510 3968.67715 4019.56030 0.00025
1954 59.79110 3774.04059 3769.96021 0.00027
1955 59.81710 3626.20444 3660.25000 0.00027
1956 59.84310 3538.40305 3492.80981 0.00029
1957 59.86910 3518.65031 3528.36011 0.00028
1958 59.89510 3571.30477 3600.00000 0.00028
1959 59.92110 3696.53756 3648.16016 0.00027
1960 59.94710 3886.41231 3918.75977 0.00026
1961 59.97310 4119.48142 4019.56030 0.00025
1962 59.99910 4358.86637 4395.69043 0.00023
1963 60.02510 4558.77169 4502.40967 0.00022
1964 60.05110 4679.80905 4624.00000 0.00022
1965 60.07710 4705.86944 4664.89063 0.00021
1966 60.10310 4649.15685 4747.21045 0.00021
1967 60.12910 4537.27833 4489.00000 0.00022
1968 60.15510 4395.50591 4448.88965 0.00022
1969 60.18110 4239.14247 4251.03955 0.00024
1970 60.20710 4074.86831 4173.15967 0.00024
1971 60.23310 3905.45487 4070.43994 0.00025
1972 60.25910 3734.78120 3794.55981 0.00026
1973 60.28510 3569.59613 3672.35986 0.00027
1974 60.31110 3417.71578 3564.09009 0.00028
1975 60.33710 3285.98623 3387.23999 0.00030
1976 60.36310 3179.42796 3214.89014 0.00031
1977 60.38910 3100.82429 3091.35986 0.00032
1978 60.41510 3050.55666 3091.35986 0.00032
1979 60.44110 3026.72401 2992.09009 0.00033
1980 60.46710 3025.35892 3014.01025 0.00033
1981 60.49310 3040.79075 3058.08984 0.00033
1982 60.51910 3066.31857 3003.03979 0.00033
1983 60.54510 3095.08984 3058.08984 0.00033
1984 60.57110 3120.82541 3091.35986 0.00032
1985 60.59710 3138.22759 3124.81006 0.00032
1986 60.62310 3143.71772 3180.96021 0.00031
1987 60.64910 3137.08790 3192.25000 0.00031
1988 60.67510 3122.80590 3158.44019 0.00032
1989 60.70110 3108.92795 3180.96021 0.00031
1990 60.72710 3103.88056 3124.81006 0.00032
1991 60.75310 3113.49319 3113.63989 0.00032
1992 60.77910 3139.63101 3203.55981 0.00031
1993 60.80510 3180.01537 3237.61011 0.00031
1994 60.83110 3228.56835 3237.61011 0.00031
1995 60.85710 3276.22665 3294.76025 0.00030
1996 60.88310 3312.85912 3294.76025 0.00030
1997 60.90910 3330.89433 3387.23999 0.00030
1998 60.93510 3329.66354 3352.41016 0.00030
1999 60.96110 3317.24248 3283.28979 0.00030
2000 60.98710 3307.40104 3329.29004 0.00030
2001 61.01310 3314.12340 3340.83984 0.00030
2002 61.03910 3348.33567 3375.60986 0.00030
2003 61.06510 3417.76150 3445.69019 0.00029
2004 61.09110 3527.34605 3552.15991 0.00028
2005 61.11710 3677.89674 3660.25000 0.00027
2006 61.14310 3862.75077 3831.61011 0.00026
2007 61.16910 4064.75562 4057.69019 0.00025
2008 61.19510 4257.29979 4290.25000 0.00023
2009 61.22110 4411.69911 4395.69043 0.00023
2010 61.24710 4508.87441 4435.55957 0.00023
2011 61.27310 4548.18208 4502.40967 0.00022
2012 61.29910 4545.33984 4475.61035 0.00022
2013 61.32510 4519.87633 4502.40967 0.00022
2014 61.35110 4483.18824 4395.69043 0.00023
2015 61.37710 4436.19550 4329.64063 0.00023
2016 61.40310 4375.92053 4277.16016 0.00023
2017 61.42910 4305.35925 4238.00977 0.00024
2018 61.45510 4238.37929 4225.00000 0.00024
2019 61.48110 4193.83070 4238.00977 0.00024
2020 61.50710 4183.55781 4316.48975 0.00023
2021 61.53310 4204.17218 4342.81006 0.00023
2022 61.55910 4237.19114 4395.69043 0.00023
2023 61.58510 4256.88687 4448.88965 0.00022
2024 61.61110 4242.52049 4369.20996 0.00023
2025 61.63710 4189.42417 4356.00000 0.00023
2026 61.66310 4112.80258 4238.00977 0.00024
2027 61.68910 4040.77049 4134.49023 0.00024
2028 61.71510 4000.23838 4057.69019 0.00025
2029 61.74110 4005.66139 4134.49023 0.00024
2030 61.76710 4057.44519 4108.80957 0.00024
2031 61.79310 4148.25273 4160.25000 0.00024
2032 61.81910 4271.33514 4316.48975 0.00023
2033 61.84510 4425.12788 4422.25000 0.00023
2034 61.87110 4610.53289 4475.61035 0.00022
2035 61.89710 4821.59931 4733.44043 0.00021
2036 61.92310 5035.84926 4900.00000 0.00020
2037 61.94910 5213.44351 4956.16016 0.00020
2038 61.97510 5310.15347 5041.00000 0.00020
2039 62.00110 5299.38992 5041.00000 0.00020
2040 62.02710 5189.14141 5083.69043 0.00020
2041 62.05310 5018.32018 4942.09033 0.00020
2042 62.07910 4832.51939 4664.89063 0.00021
2043 62.10510 4659.11676 4637.60986 0.00022
2044 62.13110 4499.63932 4475.61035 0.00022
2045 62.15710 4339.29311 4329.64063 0.00023
2046 62.18310 4163.43256 4173.15967 0.00024
2047 62.20910 3970.10820 3918.75977 0.00026
2048 62.23510 3771.68202 3893.76025 0.00026
2049 62.26110 3586.76402 3648.16016 0.00027
2050 62.28710 3430.77087 3504.64014 0.00029
2051 62.31310 3311.78541 3271.84009 0.00031
2052 62.33910 3231.92434 3283.28979 0.00030
2053 62.36510 3191.27010 3113.63989 0.00032
2054 62.39110 3191.59586 3249.00000 0.00031
2055 62.41710 3238.07535 3226.23999 0.00031
2056 62.44310 3338.37643 3249.00000 0.00031
2057 62.46910 3499.49562 3492.80981 0.00029
2058 62.49510 3723.10623 3624.04004 0.00028
2059 62.52110 4000.57753 3868.84009 0.00026
2060 62.54710 4309.71526 4186.08984 0.00024
2061 62.57310 4615.76437 4489.00000 0.00022
2062 62.59910 4878.19839 4900.00000 0.00020
2063 62.62510 5061.90670 5112.25000 0.00020
2064 62.65110 5147.27850 5402.25000 0.00019
2065 62.67710 5133.06557 5169.61035 0.00019
2066 62.70310 5032.95498 4998.48975 0.00020
2067 62.72910 4871.93570 4788.63965 0.00021
2068 62.75510 4682.03900 4569.75977 0.00022
2069 62.78110 4493.44914 4489.00000 0.00022
2070 62.80710 4325.69385 4356.00000 0.00023
2071 62.83310 4185.64097 4303.35986 0.00023
2072 62.85910 4070.77274 4303.35986 0.00023
2073 62.88510 3973.67661 4147.36035 0.00024
2074 62.91110 3885.97456 4147.36035 0.00024
2075 62.93710 3800.86087 3969.00000 0.00025
2076 62.96310 3714.38243 3831.61011 0.00026
2077 62.98910 3626.50742 3721.00000 0.00027
2078 63.01510 3541.80773 3648.16016 0.00027
2079 63.04110 3468.24430 3612.00977 0.00028
2080 63.06710 3413.76293 3576.03979 0.00028
2081 63.09310 3382.57315 3540.25000 0.00028
2082 63.11910 3373.53495 3540.25000 0.00028
2083 63.14510 3381.63807 3600.00000 0.00028
2084 63.17110 3401.50977 3588.01025 0.00028
2085 63.19710 3430.65880 3564.09009 0.00028
2086 63.22310 3470.36240 3445.69019 0.00029
2087 63.24910 3523.88714 3492.80981 0.00029
2088 63.27510 3594.13933 3600.00000 0.00028
2089 63.30110 3682.99017 3708.81030 0.00027
2090 63.32710 3791.92112 3708.81030 0.00027
2091 63.35310 3921.56010 3844.00000 0.00026
2092 63.37910 4068.46928 4006.88989 0.00025
2093 63.40510 4220.77375 4173.15967 0.00024
2094 63.43110 4356.89139 4316.48975 0.00023
2095 63.45710 4451.01636 4356.00000 0.00023
2096 63.48310 4485.02128 4422.25000 0.00023
2097 63.50910 4460.54621 4435.55957 0.00023
2098 63.53510 4401.03069 4316.48975 0.00023
2099 63.56110 4339.29011 4238.00977 0.00024
2100 63.58710 4300.36105 4264.09033 0.00023
2101 63.61310 4292.80790 4290.25000 0.00023
2102 63.63910 4311.18139 4342.81006 0.00023
2103 63.66510 4344.73511 4382.43945 0.00023
2104 63.69110 4386.31741 4382.43945 0.00023
2105 63.71710 4436.61108 4448.88965 0.00022
2106 63.74310 4502.48224 4502.40967 0.00022
2107 63.76910 4591.28625 4502.40967 0.00022
2108 63.79510 4703.76648 4556.25000 0.00022
2109 63.82110 4828.99758 4692.25000 0.00021
2110 63.84710 4944.42411 4788.63965 0.00021
2111 63.87310 5021.66591 4816.36035 0.00021
2112 63.89910 5037.02713 4942.09033 0.00020
2113 63.92510 4982.82911 5026.81006 0.00020
2114 63.95110 4872.59585 4914.00977 0.00020
2115 63.97710 4735.35495 4774.80957 0.00021
2116 64.00310 4601.64287 4569.75977 0.00022
2117 64.02910 4490.15336 4422.25000 0.00023
2118 64.05510 4402.65213 4382.43945 0.00023
2119 64.08110 4327.89734 4369.20996 0.00023
2120 64.10710 4250.77621 4290.25000 0.00023
2121 64.13310 4161.47297 4199.04053 0.00024
2122 64.15910 4060.11799 4108.80957 0.00024
2123 64.18510 3955.28758 3969.00000 0.00025
2124 64.21110 3859.08008 3831.61011 0.00026
2125 64.23710 3783.29112 3769.96021 0.00027
2126 64.26310 3738.01514 3769.96021 0.00027
2127 64.28910 3730.38625 3745.44019 0.00027
2128 64.31510 3761.82232 3868.84009 0.00026
2129 64.34110 3825.00215 3881.28979 0.00026
2130 64.36710 3902.81172 3906.25000 0.00026
2131 64.39310 3970.87721 3956.41016 0.00025
2132 64.41910 4004.33332 4070.43994 0.00025
2133 64.44510 3987.30689 4070.43994 0.00025
2134 64.47110 3920.49368 3868.84009 0.00026
2135 64.49710 3821.04520 3806.89014 0.00026
2136 64.52310 3713.47699 3769.96021 0.00027
2137 64.54910 3618.04532 3696.63989 0.00027
2138 64.57510 3544.39431 3552.15991 0.00028
2139 64.60110 3492.22680 3588.01025 0.00028
2140 64.62710 3455.94256 3433.95972 0.00029
2141 64.65310 3429.35026 3352.41016 0.00030
2142 64.67910 3407.85898 3329.29004 0.00030
2143 64.70510 3387.96507 3329.29004 0.00030
2144 64.73110 3365.92997 3364.00000 0.00030
2145 64.75710 3337.73842 3398.88989 0.00029
2146 64.78310 3300.87381 3271.84009 0.00031
2147 64.80910 3256.45572 3169.68994 0.00032
2148 64.83510 3209.40627 3180.96021 0.00031
2149 64.86110 3165.95813 3014.01025 0.00033
2150 64.88710 3130.56915 3158.44019 0.00032
2151 64.91310 3104.64586 3147.20972 0.00032
2152 64.93910 3087.31676 3102.48999 0.00032
2153 64.96510 3076.85163 3036.00977 0.00033
2154 64.99110 3071.35894 3036.00977 0.00033
2155 65.01710 3068.48333 3058.08984 0.00033
2156 65.04310 3064.93336 2992.09009 0.00033
2157 65.06910 3056.92081 3102.48999 0.00032
2158 65.09510 3041.86608 2992.09009 0.00033
2159 65.12110 3020.43463 3003.03979 0.00033
2160 65.14710 2997.02824 2970.25000 0.00034
2161 65.17310 2977.69870 3014.01025 0.00033
2162 65.19910 2966.96459 2916.00000 0.00034
2163 65.22510 2965.91898 2862.25000 0.00035
2164 65.25110 2972.41007 2992.09009 0.00033
2165 65.27710 2982.68582 2926.80981 0.00034
2166 65.30310 2993.55150 2926.80981 0.00034
2167 65.32910 3004.04140 3036.00977 0.00033
2168 65.35510 3015.78247 3025.00000 0.00033
2169 65.38110 3031.91965 3014.01025 0.00033
2170 65.40710 3055.20229 3047.04004 0.00033
2171 65.43310 3085.91578 3025.00000 0.00033
2172 65.45910 3120.32404 3124.81006 0.00032
2173 65.48510 3150.65740 3306.25000 0.00030
2174 65.51110 3167.38784 3375.60986 0.00030
2175 65.53710 3163.19333 3364.00000 0.00030
2176 65.56310 3136.65777 3283.28979 0.00030
2177 65.58910 3093.23548 3080.25000 0.00032
2178 65.61510 3042.41593 2948.48999 0.00034
2179 65.64110 2993.06901 2959.36011 0.00034
2180 65.66710 2950.24153 2894.43994 0.00035
2181 65.69310 2914.83327 3014.01025 0.00033
2182 65.71910 2885.38307 3014.01025 0.00033
2183 65.74510 2860.44621 2905.21021 0.00034
2184 65.77110 2840.25320 2883.69019 0.00035
2185 65.79710 2827.04332 2840.88989 0.00035
2186 65.82310 2824.34233 2851.56006 0.00035
2187 65.84910 2835.86711 2809.00000 0.00036
2188 65.87510 2864.48362 2830.23999 0.00035
2189 65.90110 2911.26577 2872.95972 0.00035
2190 65.92710 2974.69672 2872.95972 0.00035
2191 65.95310 3050.29099 2894.43994 0.00035
2192 65.97910 3131.04099 3036.00977 0.00033
2193 66.00510 3208.88650 3080.25000 0.00032
2194 66.03110 3276.90777 3147.20972 0.00032
2195 66.05710 3331.21859 3169.68994 0.00032
2196 66.08310 3371.11591 3260.40991 0.00031
2197 66.10910 3397.32320 3294.76025 0.00030
2198 66.13510 3410.55574 3214.89014 0.00031
2199 66.16110 3412.41897 3317.75977 0.00030
2200 66.18710 3407.48946 3364.00000 0.00030
2201 66.21310 3403.67258 3306.25000 0.00030
2202 66.23910 3409.72114 3364.00000 0.00030
2203 66.26510 3431.62901 3352.41016 0.00030
2204 66.29110 3470.10483 3375.60986 0.00030
2205 66.31710 3520.05072 3469.21021 0.00029
2206 66.34310 3572.07037 3504.64014 0.00029
2207 66.36910 3615.39308 3576.03979 0.00028
2208 66.39510 3641.02862 3540.25000 0.00028
2209 66.42110 3643.95306 3504.64014 0.00029
2210 66.44710 3623.67530 3528.36011 0.00028
2211 66.47310 3583.45455 3481.00000 0.00029
2212 66.49910 3529.45729 3469.21021 0.00029
2213 66.52510 3470.53039 3387.23999 0.00030
2214 66.55110 3417.42427 3306.25000 0.00030
2215 66.57710 3380.81442 3306.25000 0.00030
2216 66.60310 3369.42526 3260.40991 0.00031
2217 66.62910 3389.20566 3294.76025 0.00030
2218 66.65510 3442.86561 3340.83984 0.00030
2219 66.68110 3528.89808 3375.60986 0.00030
2220 66.70710 3640.07525 3576.03979 0.00028
2221 66.73310 3762.21340 3696.63989 0.00027
2222 66.75910 3874.67383 3831.61011 0.00026
2223 66.78510 3954.12349 4057.69019 0.00025
2224 66.81110 3981.53781 4044.95972 0.00025
2225 66.83710 3949.68568 4044.95972 0.00025
2226 66.86310 3866.79399 3856.40991 0.00026
2227 66.88910 3753.27898 3745.44019 0.00027
2228 66.91510 3632.31799 3636.08984 0.00028
2229 66.94110 3520.20534 3445.69019 0.00029
2230 66.96710 3422.56133 3352.41016 0.00030
2231 66.99310 3336.77619 3375.60986 0.00030
2232 67.01910 3257.34352 3294.76025 0.00030
2233 67.04510 3180.69044 3180.96021 0.00031
2234 67.07110 3107.36256 3091.35986 0.00032
2235 67.09710 3041.16320 2959.36011 0.00034
2236 67.12310 2986.56916 2862.25000 0.00035
2237 67.14910 2946.38306 2862.25000 0.00035
2238 67.17510 2920.73964 2916.00000 0.00034
2239 67.20110 2907.50555 2937.64014 0.00034
2240 67.22710 2903.62439 2851.56006 0.00035
2241 67.25310 2906.77387 2894.43994 0.00035
2242 67.27910 2916.53688 2937.64014 0.00034
2243 67.30510 2934.50749 2992.09009 0.00033
2244 67.33110 2963.53825 3047.04004 0.00033
2245 67.35710 3006.84376 3147.20972 0.00032
2246 67.38310 3067.17924 3091.35986 0.00032
2247 67.40910 3145.74433 3014.01025 0.00033
2248 67.43510 3240.84828 3260.40991 0.00031
2249 67.46110 3347.09364 3260.40991 0.00031
2250 67.48710 3455.91917 3410.56006 0.00029
2251 67.51310 3557.75892 3469.21021 0.00029
2252 67.53910 3645.24641 3410.56006 0.00029
2253 67.56510 3715.78119 3469.21021 0.00029
2254 67.59110 3771.19490 3672.35986 0.00027
2255 67.61710 3814.26122 3660.25000 0.00027
2256 67.64310 3845.33907 3672.35986 0.00027
2257 67.66910 3862.35245 3831.61011 0.00026
2258 67.69510 3863.30146 3844.00000 0.00026
2259 67.72110 3848.08358 3906.25000 0.00026
2260 67.74710 3818.03948 3831.61011 0.00026
2261 67.77310 3774.57569 3721.00000 0.00027
2262 67.79910 3718.59054 3733.20972 0.00027
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3736 106.12310 2413.94471 2352.25000 0.00043
3737 106.14910 2414.50982 2361.95996 0.00042
3738 106.17510 2416.65936 2381.43994 0.00042
3739 106.20110 2420.31030 2480.04004 0.00040
3740 106.22710 2425.30298 2470.09009 0.00040
3741 106.25310 2431.42681 2470.09009 0.00040
3742 106.27910 2438.45040 2470.09009 0.00040
3743 106.30510 2446.15225 2410.80981 0.00041
3744 106.33110 2454.34405 2410.80981 0.00041
3745 106.35710 2462.88097 2430.48999 0.00041
3746 106.38310 2471.65682 2470.09009 0.00040
3747 106.40910 2480.58696 2420.64014 0.00041
3748 106.43510 2489.58669 2460.15991 0.00041
3749 106.46110 2498.55818 2450.25000 0.00041
3750 106.48710 2507.39427 2480.04004 0.00040
3751 106.51310 2515.99661 2490.01025 0.00040
3752 106.53910 2524.29961 2601.00000 0.00038
3753 106.56510 2532.28294 2480.04004 0.00040
3754 106.59110 2539.95688 2570.48999 0.00039
3755 106.61710 2547.32150 2520.04004 0.00040
3756 106.64310 2554.31617 2520.04004 0.00040
3757 106.66910 2560.78315 2530.08984 0.00040
3758 106.69510 2566.46252 2510.00977 0.00040
3759 106.72110 2571.02097 2500.00000 0.00040
3760 106.74710 2574.10485 2570.48999 0.00039
3761 106.77310 2575.40555 2530.08984 0.00040
3762 106.79910 2574.72644 2500.00000 0.00040
3763 106.82510 2572.04036 2420.64014 0.00041
3764 106.85110 2567.52452 2540.16016 0.00039
3765 106.87710 2561.55732 2520.04004 0.00040
3766 106.90310 2554.67099 2621.44019 0.00038
3767 106.92910 2547.47164 2601.00000 0.00038
3768 106.95510 2540.54897 2490.01025 0.00040
3769 106.98110 2534.39531 2490.01025 0.00040
3770 107.00710 2529.34553 2500.00000 0.00040
3771 107.03310 2525.54291 2480.04004 0.00040
3772 107.05910 2522.93148 2470.09009 0.00040
3773 107.08510 2521.27451 2490.01025 0.00040
3774 107.11110 2520.19875 2480.04004 0.00040
3775 107.13710 2519.25791 2470.09009 0.00040
3776 107.16310 2518.00978 2590.81006 0.00039
3777 107.18910 2516.09760 2500.00000 0.00040
3778 107.21510 2513.31564 2601.00000 0.00038
3779 107.24110 2509.64187 2450.25000 0.00041
3780 107.26710 2505.22851 2401.00000 0.00042
3781 107.29310 2500.35801 2450.25000 0.00041
3782 107.31910 2495.38466 2500.00000 0.00040
3783 107.34510 2490.67865 2490.01025 0.00040
3784 107.37110 2486.58452 2480.04004 0.00040
3785 107.39710 2483.39520 2510.00977 0.00040
3786 107.42310 2481.33483 2470.09009 0.00040
3787 107.44910 2480.54601 2401.00000 0.00042
3788 107.47510 2481.07929 2430.48999 0.00041
3789 107.50110 2482.88621 2460.15991 0.00041
3790 107.52710 2485.81941 2470.09009 0.00040
3791 107.55310 2489.64233 2500.00000 0.00040
3792 107.57910 2494.04801 2430.48999 0.00041
3793 107.60510 2498.68175 2420.64014 0.00041
3794 107.63110 2503.16189 2460.15991 0.00041
3795 107.65710 2507.09838 2530.08984 0.00040
3796 107.68310 2510.11347 2560.35986 0.00039
3797 107.70910 2511.86987 2510.00977 0.00040
3798 107.73510 2512.10665 2470.09009 0.00040
3799 107.76110 2510.67551 2520.04004 0.00040
3800 107.78710 2507.56842 2530.08984 0.00040
3801 107.81310 2502.93430 2520.04004 0.00040
3802 107.83910 2497.08387 2560.35986 0.00039
3803 107.86510 2490.47889 2540.16016 0.00039
3804 107.89110 2483.68566 2490.01025 0.00040
3805 107.91710 2477.24886 2480.04004 0.00040
3806 107.94310 2471.44570 2410.80981 0.00041
3807 107.96910 2465.97976 2450.25000 0.00041
3808 107.99510 2459.86941 2480.04004 0.00040
3809 108.02110 2451.83721 2420.64014 0.00041
3810 108.04710 2441.12493 2391.21021 0.00042
3811 108.07310 2428.10382 2440.36011 0.00041
3812 108.09910 2414.08711 2450.25000 0.00041
3813 108.12510 2400.52835 2371.69019 0.00042
3814 108.15110 2388.35528 2361.95996 0.00042
3815 108.17710 2377.87300 2401.00000 0.00042
3816 108.20310 2369.03864 2420.64014 0.00041
3817 108.22910 2361.73464 2401.00000 0.00042
3818 108.25510 2355.89208 2381.43994 0.00042
3819 108.28110 2351.50339 2361.95996 0.00042
3820 108.30710 2348.57768 2352.25000 0.00043
3821 108.33310 2347.06185 2361.95996 0.00042
3822 108.35910 2346.76557 2304.00000 0.00043
3823 108.38510 2347.35627 2332.88989 0.00043
3824 108.41110 2348.46750 2342.56006 0.00043
3825 108.43710 2349.88238 2361.95996 0.00042
3826 108.46310 2351.67146 2381.43994 0.00042
3827 108.48910 2354.17620 2381.43994 0.00042
3828 108.51510 2357.84422 2401.00000 0.00042
3829 108.54110 2363.03186 2401.00000 0.00042
3830 108.56710 2369.89181 2420.64014 0.00041
3831 108.59310 2378.37930 2460.15991 0.00041
3832 108.61910 2388.33058 2450.25000 0.00041
3833 108.64510 2399.54946 2500.00000 0.00040
3834 108.67110 2411.86427 2510.00977 0.00040
3835 108.69710 2425.14695 2440.36011 0.00041
3836 108.72310 2439.30198 2500.00000 0.00040
3837 108.74910 2454.23649 2470.09009 0.00040
3838 108.77510 2469.82425 2460.15991 0.00041
3839 108.80110 2485.87579 2480.04004 0.00040
3840 108.82710 2502.12393 2440.36011 0.00041
3841 108.85310 2518.23027 2510.00977 0.00040
3842 108.87910 2533.81215 2510.00977 0.00040
3843 108.90510 2548.48423 2520.04004 0.00040
3844 108.93110 2561.90497 2570.48999 0.00039
3845 108.95710 2573.81538 2611.20996 0.00038
3846 108.98310 2584.06100 2662.55981 0.00038
3847 109.00910 2592.59576 2550.25000 0.00039
3848 109.03510 2599.47362 2550.25000 0.00039
3849 109.06110 2604.83103 2580.63989 0.00039
3850 109.08710 2608.85844 2621.44019 0.00038
3851 109.11310 2611.76336 2704.00000 0.00037
3852 109.13910 2613.73263 2621.44019 0.00038
3853 109.16510 2614.90305 2641.96021 0.00038
3854 109.19110 2615.34950 2652.25000 0.00038
3855 109.21710 2615.09259 2672.89014 0.00037
3856 109.24310 2614.12210 2601.00000 0.00038
3857 109.26910 2612.42968 2652.25000 0.00038
3858 109.29510 2610.04001 2683.23999 0.00037
3859 109.32110 2607.03182 2631.68994 0.00038
3860 109.34710 2603.54165 2611.20996 0.00038
3861 109.37310 2599.74665 2520.04004 0.00040
3862 109.39910 2595.83337 2590.81006 0.00039
3863 109.42510 2591.96327 2611.20996 0.00038
3864 109.45110 2588.24397 2510.00977 0.00040
3865 109.47710 2584.71154 2601.00000 0.00038
3866 109.50310 2581.32560 2540.16016 0.00039
3867 109.52910 2577.97599 2520.04004 0.00040
3868 109.55510 2574.50169 2560.35986 0.00039
3869 109.58110 2570.72059 2520.04004 0.00040
3870 109.60710 2566.46712 2550.25000 0.00039
3871 109.63310 2561.63004 2652.25000 0.00038
3872 109.65910 2556.17772 2530.08984 0.00040
3873 109.68510 2550.16366 2470.09009 0.00040
3874 109.71110 2543.71154 2631.68994 0.00038
3875 109.73710 2536.98600 2570.48999 0.00039
3876 109.76310 2530.15795 2540.16016 0.00039
3877 109.78910 2523.37543 2480.04004 0.00040
3878 109.81510 2516.74685 2560.35986 0.00039
3879 109.84110 2510.33677 2510.00977 0.00040
3880 109.86710 2504.17391 2490.01025 0.00040
3881 109.89310 2498.26632 2560.35986 0.00039
3882 109.91910 2492.61832 2470.09009 0.00040
3883 109.94510 2487.24381 2550.25000 0.00039
3884 109.97110 2482.17137 2510.00977 0.00040
3885 109.99710 2477.44113 2470.09009 0.00040

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             
? #Can find this by looking at line numbers in table below
_reflns_limit_h_min              ? #All of these - see table below
_reflns_limit_h_max              ?
_reflns_limit_k_min              ?
_reflns_limit_k_max              ?
_reflns_limit_l_min              ?
_reflns_limit_l_max              ?
_reflns_d_resolution_high        ? #Look in column 4 below
_reflns_d_resolution_low         ?
# start Validation Reply Form
_vrf_ATOM006_I                   
;
PROBLEM: _atom_site_U_iso_or_equiv is missing
RESPONSE: Thermal parameters quoted in Beq
;
# end Validation Reply Form
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_exptl_crystal_colour            'white powder'
_exptl_crystal_description       powder
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BA_NaBr_anhydrous_OKOK
_database_code_depnum_ccdc_archive 'CCDC 1461794'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;


#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C4 H4 N2 O3 Na1 Br1'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C4 H4 N2 O3 Na1 Br1'
_chemical_formula_weight         230.98
_cell_formula_units_Z            8
_pd_char_colour                  white
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_cell_measurement_temperature    298

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical XPert PRO'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0756
_pd_proc_ls_prof_wR_factor       0.1048
_pd_proc_ls_prof_wR_expected     0.0118
_refine_ls_R_I_factor            0.0649
_refine_ls_goodness_of_fit_all   8.84972
_refine_ls_shift/su_max          2.29884712e-017
_refine_ls_number_parameters     0.000000
_refine_ls_number_restraints     ? #How many restraints used
_refine_diff_density_max         ? #Highest Fourier peak
_refine_diff_density_min         ? #Deepest Fourier hole

#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   14.1395(6)
_cell_length_b                   7.3740(3)
_cell_length_c                   13.9831(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.141(2)
_cell_angle_gamma                90
_cell_volume                     1425.33(10)
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  ? #Get from checkCIF
_space_group_IT_number           ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z+1/2 '
'x, -y, z+1/2 '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, z+1/2 '
'-x+1/2, -y+1/2, -z '

# Atomic coordinates & thermal parameters
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
Br1 Br 8 0.9182(2) 0.8554(4) 0.3754(3) 1 2.2(11)
Na1 Na 4 0 0.6160(19) 0.25 1 0.7(11)
Na2 Na 4 0 0.129(2) 0.25 1 0.7(11)
C2 C 8 0.8302(9) 0.4239(15) 0.5427(5) 1 2.1(12)
C4 C 8 0.7219(7) 0.5519(14) 0.3987(6) 1 2.1(12)
C5 C 8 0.7830(6) 0.4692(9) 0.3349(5) 1 2.1(12)
C6 C 8 0.8787(6) 0.3958(13) 0.3857(6) 1 2.1(12)
N1 N 8 0.8913(7) 0.3673(14) 0.4844(6) 1 1.3(12)
N3 N 8 0.7482(8) 0.5135(17) 0.4975(6) 1 1.3(12)
O2 O 8 0.8478(11) 0.3939(19) 0.6306(5) 1 1.2(11)
O4 O 8 0.6506(8) 0.6417(19) 0.3670(8) 1 1.2(11)
O6 O 8 0.9427(7) 0.356(2) 0.3436(8) 1 1.2(11)
H5a H 8 0.7962(7) 0.5730(10) 0.2838(5) 1 2.6(14)
H5b H 8 0.7421(7) 0.3582(10) 0.2945(5) 1 2.6(14)
H1 H 8 0.9514(9) 0.2980(18) 0.5173(7) 1 1.6(14)
H3 H 8 0.7027(10) 0.556(2) 0.5403(7) 1 1.6(14)

# Molecular Geometry
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
Br1 H3 2.364(11) 1_555 8_666
Br1 H1 2.401(8) 1_555 4_766
Br1 H5a 2.833(8) 1_555 1_555
Br1 Na1 2.895(9) 1_555 1_655
Br1 H5b 2.918(8) 1_555 6_655
Br1 Na2 3.056(10) 1_555 1_665
Na1 O2 2.431(12) 1_555 4_666
Na1 O2 2.431(12) 1_555 3_464
Na1 O6 2.549(18) 1_555 1_455
Na1 O6 2.549(18) 1_555 2_655
Na1 Br1 2.895(9) 1_555 2_655
Na1 Br1 2.895(9) 1_555 1_455
Na1 H5a 3.034(10) 1_555 2_655
Na1 H5a 3.034(10) 1_555 1_455
Na2 O6 2.368(15) 1_555 2_655
Na2 O6 2.368(15) 1_555 1_455
Na2 O4 2.398(11) 1_555 6_545
Na2 O4 2.398(11) 1_555 5_445
Na2 Br1 3.056(10) 1_555 1_445
Na2 Br1 3.056(10) 1_555 2_645
C2 O2 1.22242 1_555 1_555
C2 N3 1.36834 1_555 1_555
C2 N1 1.37204 1_555 1_555
C2 H3 2.04192 1_555 1_555
C2 H1 2.04411 1_555 1_555
C2 C6 2.44168 1_555 1_555
C2 C4 2.44799 1_555 1_555
C2 C5 2.86039 1_555 1_555
C4 O4 1.21021 1_555 1_555
C4 N3 1.38236 1_555 1_555
C4 C5 1.49617 1_555 1_555
C4 H3 2.05449 1_555 1_555
C4 H5b 2.10160 1_555 1_555
C4 H5a 2.10161 1_555 1_555
C4 C2 2.44799 1_555 1_555
C4 C6 2.53853 1_555 1_555
C4 N1 2.79657 1_555 1_555
C4 H3 3.14(3) 1_555 8_666
C5 H5b 1.08901 1_555 1_555
C5 H5a 1.08901 1_555 1_555
C5 C6 1.49168 1_555 1_555
C5 C4 1.49617 1_555 1_555
C5 O4 2.38366 1_555 1_555
C5 O6 2.38688 1_555 1_555
C5 N1 2.43549 1_555 1_555
C5 N3 2.44723 1_555 1_555
C5 C2 2.86039 1_555 1_555
C6 O6 1.21531 1_555 1_555
C6 N1 1.36898 1_555 1_555
C6 C5 1.49168 1_555 1_555
C6 H1 2.04136 1_555 1_555
C6 H5a 2.09770 1_555 1_555
C6 H5b 2.09770 1_555 1_555
C6 C2 2.44168 1_555 1_555
C6 C4 2.53853 1_555 1_555
C6 N3 2.79548 1_555 1_555
N1 H1 1.01500 1_555 1_555
N1 C6 1.36898 1_555 1_555
N1 C2 1.37204 1_555 1_555
N1 O6 2.23832 1_555 1_555
N1 O2 2.26449 1_555 1_555
N1 N3 2.33430 1_555 1_555
N1 C5 2.43549 1_555 1_555
N1 C4 2.79657 1_555 1_555
N1 H5b 3.02460 1_555 1_555
N3 H3 1.01500 1_555 1_555
N3 C2 1.36834 1_555 1_555
N3 C4 1.38236 1_555 1_555
N3 O4 2.25148 1_555 1_555
N3 O2 2.26382 1_555 1_555
N3 N1 2.33430 1_555 1_555
N3 C5 2.44723 1_555 1_555
N3 C6 2.79548 1_555 1_555
N3 H5b 3.04486 1_555 1_555
O2 C2 1.22242 1_555 1_555
O2 N3 2.26382 1_555 1_555
O2 N1 2.26449 1_555 1_555
O2 H5a 2.417(10) 1_555 3_565
O2 Na1 2.431(12) 1_555 3_665
O2 H1 2.47533 1_555 1_555
O2 H3 2.47752 1_555 1_555
O2 H5b 2.594(17) 1_555 8_656
O4 C4 1.21021 1_555 1_555
O4 N3 2.25148 1_555 1_555
O4 C5 2.38366 1_555 1_555
O4 Na2 2.398(11) 1_555 5_555
O4 H3 2.46306 1_555 1_555
O4 H5a 2.61845 1_555 1_555
O4 H5b 2.76131 1_555 1_555
O4 H3 3.14(3) 1_555 8_666
O6 C6 1.21531 1_555 1_555
O6 N1 2.23832 1_555 1_555
O6 Na2 2.368(15) 1_555 1_655
O6 C5 2.38688 1_555 1_555
O6 H1 2.44415 1_555 1_555
O6 Na1 2.549(18) 1_555 1_655
O6 H5a 2.61323 1_555 1_555
O6 H5b 2.77462 1_555 1_555
H5a C5 1.08901 1_555 1_555
H5a H5b 1.77834 1_555 1_555
H5a C6 2.09770 1_555 1_555
H5a C4 2.10161 1_555 1_555
H5a H5b 2.381(8) 1_555 6_655
H5a O2 2.417(10) 1_555 3_564
H5a O6 2.61323 1_555 1_555
H5a O4 2.61845 1_555 1_555
H5a Br1 2.833(8) 1_555 1_555
H5a Na1 3.034(10) 1_555 1_655
H5b C5 1.08901 1_555 1_555
H5b H5a 1.77834 1_555 1_555
H5b C6 2.09770 1_555 1_555
H5b C4 2.10160 1_555 1_555
H5b H5a 2.381(8) 1_555 6_645
H5b O2 2.594(17) 1_555 8_656
H5b O4 2.76131 1_555 1_555
H5b O6 2.77462 1_555 1_555
H5b Br1 2.918(8) 1_555 6_645
H5b N1 3.02460 1_555 1_555
H5b N3 3.04486 1_555 1_555
H1 N1 1.01500 1_555 1_555
H1 C6 2.04136 1_555 1_555
H1 C2 2.04411 1_555 1_555
H1 Br1 2.401(8) 1_555 4_766
H1 O6 2.44415 1_555 1_555
H1 O2 2.47533 1_555 1_555
H3 N3 1.01500 1_555 1_555
H3 C2 2.04192 1_555 1_555
H3 C4 2.05449 1_555 1_555
H3 Br1 2.364(11) 1_555 8_666
H3 O4 2.46306 1_555 1_555
H3 O2 2.47752 1_555 1_555
H3 O4 3.14(3) 1_555 8_666
H3 C4 3.14(3) 1_555 8_666
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
H1 Br1 H3 111.1(3) 4_766 1_555 8_666
H5a Br1 H1 104.5(3) 1_555 1_555 4_766
H5a Br1 H3 89.7(4) 1_555 1_555 8_666
Na1 Br1 H5a 64.0(3) 1_655 1_555 1_555
Na1 Br1 H1 74.9(3) 1_655 1_555 4_766
Na1 Br1 H3 153.4(5) 1_655 1_555 8_666
H5b Br1 Na1 81.50(19) 6_655 1_555 1_655
H5b Br1 H5a 48.88(18) 6_655 1_555 1_555
H5b Br1 H1 151.0(4) 6_655 1_555 4_766
H5b Br1 H3 83.4(3) 6_655 1_555 8_666
Na2 Br1 H5b 81.4(2) 1_665 1_555 6_655
Na2 Br1 Na1 78.9(3) 1_665 1_555 1_655
Na2 Br1 H5a 119.6(2) 1_665 1_555 1_555
Na2 Br1 H1 109.6(4) 1_665 1_555 4_766
Na2 Br1 H3 120.2(5) 1_665 1_555 8_666
O2 Na1 O2 176.6(9) 3_464 1_555 4_666
O6 Na1 O2 89.9(4) 1_455 1_555 3_464
O6 Na1 O2 87.5(4) 1_455 1_555 4_666
O6 Na1 O6 82.3(6) 2_655 1_555 1_455
O6 Na1 O2 87.5(4) 2_655 1_555 3_464
O6 Na1 O2 89.9(4) 2_655 1_555 4_666
Br1 Na1 O6 86.4(3) 2_655 1_555 2_655
Br1 Na1 O6 168.7(5) 2_655 1_555 1_455
Br1 Na1 O2 90.6(4) 2_655 1_555 3_464
Br1 Na1 O2 91.5(3) 2_655 1_555 4_666
Br1 Na1 Br1 104.9(5) 1_455 1_555 2_655
Br1 Na1 O6 168.7(5) 1_455 1_555 2_655
Br1 Na1 O6 86.4(3) 1_455 1_555 1_455
Br1 Na1 O2 91.5(3) 1_455 1_555 3_464
Br1 Na1 O2 90.6(4) 1_455 1_555 4_666
H5a Na1 Br1 132.2(3) 2_655 1_555 1_455
H5a Na1 Br1 57.02(17) 2_655 1_555 2_655
H5a Na1 O6 54.99(19) 2_655 1_555 2_655
H5a Na1 O6 114.6(5) 2_655 1_555 1_455
H5a Na1 O2 128.5(3) 2_655 1_555 3_464
H5a Na1 O2 51.1(3) 2_655 1_555 4_666
H5a Na1 H5a 168.0(6) 1_455 1_555 2_655
H5a Na1 Br1 57.02(17) 1_455 1_555 1_455
H5a Na1 Br1 132.2(3) 1_455 1_555 2_655
H5a Na1 O6 114.6(5) 1_455 1_555 2_655
H5a Na1 O6 54.99(19) 1_455 1_555 1_455
H5a Na1 O2 51.1(3) 1_455 1_555 3_464
H5a Na1 O2 128.5(3) 1_455 1_555 4_666
O6 Na2 O6 90.2(9) 1_455 1_555 2_655
O4 Na2 O6 89.5(5) 6_545 1_555 1_455
O4 Na2 O6 87.3(3) 6_545 1_555 2_655
O4 Na2 O4 175.6(9) 5_445 1_555 6_545
O4 Na2 O6 87.3(3) 5_445 1_555 1_455
O4 Na2 O6 89.5(5) 5_445 1_555 2_655
Br1 Na2 O4 91.3(4) 1_445 1_555 5_445
Br1 Na2 O4 91.6(3) 1_445 1_555 6_545
Br1 Na2 O6 86.2(4) 1_445 1_555 1_455
Br1 Na2 O6 176.3(5) 1_445 1_555 2_655
Br1 Na2 Br1 97.3(4) 2_645 1_555 1_445
Br1 Na2 O4 91.6(3) 2_645 1_555 5_445
Br1 Na2 O4 91.3(4) 2_645 1_555 6_545
Br1 Na2 O6 176.3(5) 2_645 1_555 1_455
Br1 Na2 O6 86.2(4) 2_645 1_555 2_655
N3 C2 O2 121.707 1_555 1_555 1_555
N1 C2 N3 116.819 1_555 1_555 1_555
N1 C2 O2 121.469 1_555 1_555 1_555
H3 C2 N1 143.075 1_555 1_555 1_555
H3 C2 N3 26.256 1_555 1_555 1_555
H3 C2 O2 95.453 1_555 1_555 1_555
H1 C2 H3 169.295 1_555 1_555 1_555
H1 C2 N1 26.252 1_555 1_555 1_555
H1 C2 N3 143.058 1_555 1_555 1_555
H1 C2 O2 95.219 1_555 1_555 1_555
C6 C2 H1 53.247 1_555 1_555 1_555
C6 C2 H3 116.087 1_555 1_555 1_555
C6 C2 N1 26.994 1_555 1_555 1_555
C6 C2 N3 89.833 1_555 1_555 1_555
C6 C2 O2 148.460 1_555 1_555 1_555
C4 C2 C6 62.552 1_555 1_555 1_555
C4 C2 H1 115.779 1_555 1_555 1_555
C4 C2 H3 53.539 1_555 1_555 1_555
C4 C2 N1 89.536 1_555 1_555 1_555
C4 C2 N3 27.283 1_555 1_555 1_555
C4 C2 O2 148.987 1_555 1_555 1_555
C5 C2 C4 31.537 1_555 1_555 1_555
C5 C2 C6 31.433 1_555 1_555 1_555
C5 C2 H1 84.381 1_555 1_555 1_555
C5 C2 H3 84.914 1_555 1_555 1_555
C5 C2 N1 58.230 1_555 1_555 1_555
C5 C2 N3 58.713 1_555 1_555 1_555
C5 C2 O2 175.929 1_555 1_555 1_555
N3 C4 O4 120.410 1_555 1_555 1_555
C5 C4 N3 116.404 1_555 1_555 1_555
C5 C4 O4 123.120 1_555 1_555 1_555
H3 C4 C5 142.179 1_555 1_555 1_555
H3 C4 N3 26.083 1_555 1_555 1_555
H3 C4 O4 94.395 1_555 1_555 1_555
H5b C4 H3 137.885 1_555 1_555 1_555
H5b C4 C5 29.576 1_555 1_555 1_555
H5b C4 N3 120.437 1_555 1_555 1_555
H5b C4 O4 110.045 1_555 1_555 1_555
H5a C4 H5b 50.060 1_555 1_555 1_555
H5a C4 H3 157.529 1_555 1_555 1_555
H5a C4 C5 29.576 1_555 1_555 1_555
H5a C4 N3 134.924 1_555 1_555 1_555
H5a C4 O4 101.050 1_555 1_555 1_555
C2 C4 H5a 109.281 1_555 1_555 1_555
C2 C4 H5b 98.945 1_555 1_555 1_555
C2 C4 H3 53.067 1_555 1_555 1_555
C2 C4 C5 89.614 1_555 1_555 1_555
C2 C4 N3 26.984 1_555 1_555 1_555
C2 C4 O4 147.264 1_555 1_555 1_555
C6 C4 C2 58.602 1_555 1_555 1_555
C6 C4 H5a 52.736 1_555 1_555 1_555
C6 C4 H5b 52.736 1_555 1_555 1_555
C6 C4 H3 111.666 1_555 1_555 1_555
C6 C4 C5 31.777 1_555 1_555 1_555
C6 C4 N3 85.584 1_555 1_555 1_555
C6 C4 O4 153.560 1_555 1_555 1_555
N1 C4 C6 29.227 1_555 1_555 1_555
N1 C4 C2 29.380 1_555 1_555 1_555
N1 C4 H5a 80.939 1_555 1_555 1_555
N1 C4 H5b 74.762 1_555 1_555 1_555
N1 C4 H3 82.447 1_555 1_555 1_555
N1 C4 C5 60.445 1_555 1_555 1_555
N1 C4 N3 56.364 1_555 1_555 1_555
N1 C4 O4 175.014 1_555 1_555 1_555
H3 C4 N1 96.9(5) 8_666 1_555 1_555
H3 C4 C6 100.7(6) 8_666 1_555 1_555
H3 C4 C2 90.8(4) 8_666 1_555 1_555
H3 C4 H5a 86.8(5) 8_666 1_555 1_555
H3 C4 H5b 136.6(5) 8_666 1_555 1_555
H3 C4 H3 80.3(5) 8_666 1_555 1_555
H3 C4 C5 109.4(6) 8_666 1_555 1_555
H3 C4 N3 85.0(4) 8_666 1_555 1_555
H3 C4 O4 78.7(5) 8_666 1_555 1_555
H5a C5 H5b 109.471 1_555 1_555 1_555
C6 C5 H5a 107.728 1_555 1_555 1_555
C6 C5 H5b 107.728 1_555 1_555 1_555
C4 C5 C6 116.340 1_555 1_555 1_555
C4 C5 H5a 107.728 1_555 1_555 1_555
C4 C5 H5b 107.728 1_555 1_555 1_555
O4 C5 C4 25.165 1_555 1_555 1_555
O4 C5 C6 140.705 1_555 1_555 1_555
O4 C5 H5a 89.873 1_555 1_555 1_555
O4 C5 H5b 98.385 1_555 1_555 1_555
O6 C5 O4 161.771 1_555 1_555 1_555
O6 C5 C4 140.478 1_555 1_555 1_555
O6 C5 C6 25.160 1_555 1_555 1_555
O6 C5 H5a 89.403 1_555 1_555 1_555
O6 C5 H5b 99.023 1_555 1_555 1_555
N1 C5 O6 55.300 1_555 1_555 1_555
N1 C5 O4 112.350 1_555 1_555 1_555
N1 C5 C4 87.252 1_555 1_555 1_555
N1 C5 C6 30.155 1_555 1_555 1_555
N1 C5 H5a 128.041 1_555 1_555 1_555
N1 C5 H5b 112.508 1_555 1_555 1_555
N3 C5 N1 57.119 1_555 1_555 1_555
N3 C5 O6 111.867 1_555 1_555 1_555
N3 C5 O4 55.539 1_555 1_555 1_555
N3 C5 C4 30.394 1_555 1_555 1_555
N3 C5 C6 86.865 1_555 1_555 1_555
N3 C5 H5a 127.651 1_555 1_555 1_555
N3 C5 H5b 113.159 1_555 1_555 1_555
C2 C5 N3 28.544 1_555 1_555 1_555
C2 C5 N1 28.616 1_555 1_555 1_555
C2 C5 O6 83.754 1_555 1_555 1_555
C2 C5 O4 84.013 1_555 1_555 1_555
C2 C5 C4 58.849 1_555 1_555 1_555
C2 C5 C6 58.607 1_555 1_555 1_555
C2 C5 H5a 135.443 1_555 1_555 1_555
C2 C5 H5b 115.086 1_555 1_555 1_555
N1 C6 O6 119.906 1_555 1_555 1_555
C5 C6 N1 116.658 1_555 1_555 1_555
C5 C6 O6 123.386 1_555 1_555 1_555
H1 C6 C5 142.366 1_555 1_555 1_555
H1 C6 N1 26.290 1_555 1_555 1_555
H1 C6 O6 93.811 1_555 1_555 1_555
H5a C6 H1 159.262 1_555 1_555 1_555
H5a C6 C5 29.636 1_555 1_555 1_555
H5a C6 N1 135.720 1_555 1_555 1_555
H5a C6 O6 100.757 1_555 1_555 1_555
H5b C6 H5a 50.159 1_555 1_555 1_555
H5b C6 H1 136.543 1_555 1_555 1_555
H5b C6 C5 29.636 1_555 1_555 1_555
H5b C6 N1 120.024 1_555 1_555 1_555
H5b C6 O6 110.928 1_555 1_555 1_555
C2 C6 H5b 99.252 1_555 1_555 1_555
C2 C6 H5a 109.651 1_555 1_555 1_555
C2 C6 H1 53.350 1_555 1_555 1_555
C2 C6 C5 89.960 1_555 1_555 1_555
C2 C6 N1 27.060 1_555 1_555 1_555
C2 C6 O6 146.601 1_555 1_555 1_555
C4 C6 C2 58.846 1_555 1_555 1_555
C4 C6 H5b 52.876 1_555 1_555 1_555
C4 C6 H5a 52.877 1_555 1_555 1_555
C4 C6 H1 112.177 1_555 1_555 1_555
C4 C6 C5 31.884 1_555 1_555 1_555
C4 C6 N1 85.896 1_555 1_555 1_555
C4 C6 O6 153.546 1_555 1_555 1_555
N3 C6 C4 29.540 1_555 1_555 1_555
N3 C6 C2 29.306 1_555 1_555 1_555
N3 C6 H5b 75.463 1_555 1_555 1_555
N3 C6 H5a 81.249 1_555 1_555 1_555
N3 C6 H1 82.650 1_555 1_555 1_555
N3 C6 C5 60.940 1_555 1_555 1_555
N3 C6 N1 56.362 1_555 1_555 1_555
N3 C6 O6 173.111 1_555 1_555 1_555
C6 N1 H1 117.027 1_555 1_555 1_555
C2 N1 C6 125.946 1_555 1_555 1_555
C2 N1 H1 117.027 1_555 1_555 1_555
O6 N1 C2 153.586 1_555 1_555 1_555
O6 N1 C6 28.077 1_555 1_555 1_555
O6 N1 H1 89.162 1_555 1_555 1_555
O2 N1 O6 175.885 1_555 1_555 1_555
O2 N1 C2 27.415 1_555 1_555 1_555
O2 N1 C6 153.356 1_555 1_555 1_555
O2 N1 H1 89.615 1_555 1_555 1_555
N3 N1 O2 58.956 1_555 1_555 1_555
N3 N1 O6 122.264 1_555 1_555 1_555
N3 N1 C2 31.543 1_555 1_555 1_555
N3 N1 C6 94.412 1_555 1_555 1_555
N3 N1 H1 148.552 1_555 1_555 1_555
C5 N1 N3 61.694 1_555 1_555 1_555
C5 N1 O2 120.463 1_555 1_555 1_555
C5 N1 O6 61.248 1_555 1_555 1_555
C5 N1 C2 93.154 1_555 1_555 1_555
C5 N1 C6 33.187 1_555 1_555 1_555
C5 N1 H1 149.351 1_555 1_555 1_555
C4 N1 C5 32.302 1_555 1_555 1_555
C4 N1 N3 29.541 1_555 1_555 1_555
C4 N1 O2 88.496 1_555 1_555 1_555
C4 N1 O6 92.813 1_555 1_555 1_555
C4 N1 C2 61.084 1_555 1_555 1_555
C4 N1 C6 64.878 1_555 1_555 1_555
C4 N1 H1 177.692 1_555 1_555 1_555
H5b N1 C4 42.099 1_555 1_555 1_555
H5b N1 C5 19.428 1_555 1_555 1_555
H5b N1 N3 67.841 1_555 1_555 1_555
H5b N1 O2 121.504 1_555 1_555 1_555
H5b N1 O6 61.505 1_555 1_555 1_555
H5b N1 C2 96.770 1_555 1_555 1_555
H5b N1 C6 36.905 1_555 1_555 1_555
H5b N1 H1 138.602 1_555 1_555 1_555
C2 N3 H3 117.134 1_555 1_555 1_555
C4 N3 C2 125.733 1_555 1_555 1_555
C4 N3 H3 117.133 1_555 1_555 1_555
O4 N3 C4 27.618 1_555 1_555 1_555
O4 N3 C2 153.201 1_555 1_555 1_555
O4 N3 H3 89.589 1_555 1_555 1_555
O2 N3 O4 178.118 1_555 1_555 1_555
O2 N3 C4 153.077 1_555 1_555 1_555
O2 N3 C2 27.347 1_555 1_555 1_555
O2 N3 H3 89.788 1_555 1_555 1_555
N1 N3 O2 58.984 1_555 1_555 1_555
N1 N3 O4 121.618 1_555 1_555 1_555
N1 N3 C4 94.095 1_555 1_555 1_555
N1 N3 C2 31.638 1_555 1_555 1_555
N1 N3 H3 148.771 1_555 1_555 1_555
C5 N3 N1 61.188 1_555 1_555 1_555
C5 N3 O2 119.986 1_555 1_555 1_555
C5 N3 O4 60.799 1_555 1_555 1_555
C5 N3 C4 33.202 1_555 1_555 1_555
C5 N3 C2 92.743 1_555 1_555 1_555
C5 N3 H3 149.869 1_555 1_555 1_555
C6 N3 C5 32.195 1_555 1_555 1_555
C6 N3 N1 29.226 1_555 1_555 1_555
C6 N3 O2 88.208 1_555 1_555 1_555
C6 N3 O4 92.397 1_555 1_555 1_555
C6 N3 C4 64.876 1_555 1_555 1_555
C6 N3 C2 60.860 1_555 1_555 1_555
C6 N3 H3 177.922 1_555 1_555 1_555
H5b N3 C6 41.826 1_555 1_555 1_555
H5b N3 C5 19.198 1_555 1_555 1_555
H5b N3 N1 66.923 1_555 1_555 1_555
H5b N3 O2 120.699 1_555 1_555 1_555
H5b N3 O4 60.673 1_555 1_555 1_555
H5b N3 C4 36.519 1_555 1_555 1_555
H5b N3 C2 95.963 1_555 1_555 1_555
H5b N3 H3 140.102 1_555 1_555 1_555
N3 O2 C2 30.946 1_555 1_555 1_555
N1 O2 N3 62.060 1_555 1_555 1_555
N1 O2 C2 31.117 1_555 1_555 1_555
H5a O2 N1 178.0(6) 3_565 1_555 1_555
H5a O2 N3 116.0(5) 3_565 1_555 1_555
H5a O2 C2 146.9(5) 3_565 1_555 1_555
Na1 O2 H5a 77.5(2) 3_665 1_555 3_565
Na1 O2 N1 104.4(5) 3_665 1_555 1_555
Na1 O2 N3 152.1(5) 3_665 1_555 1_555
Na1 O2 C2 131.3(5) 3_665 1_555 1_555
H1 O2 Na1 82.7(5) 1_555 1_555 3_665
H1 O2 H5a 157.8(5) 1_555 1_555 3_565
H1 O2 N1 24.207 1_555 1_555 1_555
H1 O2 N3 86.264 1_555 1_555 1_555
H1 O2 C2 55.323 1_555 1_555 1_555
H3 O2 H1 110.448 1_555 1_555 1_555
H3 O2 Na1 152.0(6) 1_555 1_555 3_665
H3 O2 H5a 91.8(5) 1_555 1_555 3_565
H3 O2 N1 86.245 1_555 1_555 1_555
H3 O2 N3 24.185 1_555 1_555 1_555
H3 O2 C2 55.130 1_555 1_555 1_555
H5b O2 H3 97.3(6) 8_656 1_555 1_555
H5b O2 H1 117.4(7) 8_656 1_555 1_555
H5b O2 Na1 98.0(5) 8_656 1_555 3_665
H5b O2 H5a 56.6(4) 8_656 1_555 3_565
H5b O2 N1 123.5(6) 8_656 1_555 1_555
H5b O2 N3 109.8(5) 8_656 1_555 1_555
H5b O2 C2 121.5(4) 8_656 1_555 1_555
N3 O4 C4 31.972 1_555 1_555 1_555
C5 O4 N3 63.662 1_555 1_555 1_555
C5 O4 C4 31.716 1_555 1_555 1_555
Na2 O4 C5 118.1(5) 5_555 1_555 1_555
Na2 O4 N3 147.3(6) 5_555 1_555 1_555
Na2 O4 C4 141.3(6) 5_555 1_555 1_555
H3 O4 Na2 134.4(5) 1_555 1_555 5_555
H3 O4 C5 87.888 1_555 1_555 1_555
H3 O4 N3 24.336 1_555 1_555 1_555
H3 O4 C4 56.271 1_555 1_555 1_555
H5a O4 H3 106.644 1_555 1_555 1_555
H5a O4 Na2 111.0(4) 1_555 1_555 5_555
H5a O4 C5 24.576 1_555 1_555 1_555
H5a O4 N3 82.717 1_555 1_555 1_555
H5a O4 C4 51.974 1_555 1_555 1_555
H5b O4 H5a 38.490 1_555 1_555 1_555
H5b O4 H3 95.704 1_555 1_555 1_555
H5b O4 Na2 97.9(5) 1_555 1_555 5_555
H5b O4 C5 22.965 1_555 1_555 1_555
H5b O4 N3 74.021 1_555 1_555 1_555
H5b O4 C4 45.642 1_555 1_555 1_555
H3 O4 H5b 111.7(5) 8_666 1_555 1_555
H3 O4 H5a 78.9(5) 8_666 1_555 1_555
H3 O4 H3 75.0(5) 8_666 1_555 1_555
H3 O4 Na2 136.4(8) 8_666 1_555 5_555
H3 O4 C5 88.9(5) 8_666 1_555 1_555
H3 O4 N3 74.0(5) 8_666 1_555 1_555
H3 O4 C4 79.1(4) 8_666 1_555 1_555
N1 O6 C6 32.017 1_555 1_555 1_555
Na2 O6 N1 136.5(6) 1_655 1_555 1_555
Na2 O6 C6 144.7(7) 1_655 1_555 1_555
C5 O6 Na2 130.5(5) 1_555 1_555 1_655
C5 O6 N1 63.452 1_555 1_555 1_555
C5 O6 C6 31.455 1_555 1_555 1_555
H1 O6 C5 87.761 1_555 1_555 1_555
H1 O6 Na2 118.4(5) 1_555 1_555 1_655
H1 O6 N1 24.534 1_555 1_555 1_555
H1 O6 C6 56.445 1_555 1_555 1_555
Na1 O6 H1 133.4(4) 1_655 1_555 1_555
Na1 O6 C5 96.3(4) 1_655 1_555 1_555
Na1 O6 Na2 93.7(5) 1_655 1_555 1_655
Na1 O6 N1 128.3(5) 1_655 1_555 1_555
Na1 O6 C6 114.5(5) 1_655 1_555 1_555
H5a O6 Na1 72.0(4) 1_555 1_555 1_655
H5a O6 H1 107.184 1_555 1_555 1_555
H5a O6 C5 24.627 1_555 1_555 1_555
H5a O6 Na2 126.6(4) 1_555 1_555 1_655
H5a O6 N1 82.867 1_555 1_555 1_555
H5a O6 C6 52.056 1_555 1_555 1_555
H5b O6 H5a 38.398 1_555 1_555 1_555
H5b O6 Na1 106.7(3) 1_555 1_555 1_655
H5b O6 H1 94.702 1_555 1_555 1_555
H5b O6 C5 22.807 1_555 1_555 1_555
H5b O6 Na2 108.6(5) 1_555 1_555 1_655
H5b O6 N1 73.343 1_555 1_555 1_555
H5b O6 C6 44.923 1_555 1_555 1_555
H5b H5a C5 35.264 1_555 1_555 1_555
C6 H5a H5b 64.920 1_555 1_555 1_555
C6 H5a C5 42.636 1_555 1_555 1_555
C4 H5a C6 74.388 1_555 1_555 1_555
C4 H5a H5b 64.970 1_555 1_555 1_555
C4 H5a C5 42.696 1_555 1_555 1_555
H5b H5a C4 108.4(5) 6_655 1_555 1_555
H5b H5a C6 154.5(3) 6_655 1_555 1_555
H5b H5a H5b 139.9(4) 6_655 1_555 1_555
H5b H5a C5 150.3(5) 6_655 1_555 1_555
O2 H5a H5b 65.5(5) 3_564 1_555 6_655
O2 H5a C4 167.9(5) 3_564 1_555 1_555
O2 H5a C6 115.9(5) 3_564 1_555 1_555
O2 H5a H5b 112.3(4) 3_564 1_555 1_555
O2 H5a C5 141.0(4) 3_564 1_555 1_555
O6 H5a O2 88.8(5) 1_555 1_555 3_564
O6 H5a H5b 141.0(5) 1_555 1_555 6_655
O6 H5a C4 101.552 1_555 1_555 1_555
O6 H5a C6 27.186 1_555 1_555 1_555
O6 H5a H5b 75.718 1_555 1_555 1_555
O6 H5a C5 65.971 1_555 1_555 1_555
O4 H5a O6 128.407 1_555 1_555 1_555
O4 H5a O2 141.9(5) 1_555 1_555 3_564
O4 H5a H5b 84.8(5) 1_555 1_555 6_655
O4 H5a C4 26.976 1_555 1_555 1_555
O4 H5a C6 101.306 1_555 1_555 1_555
O4 H5a H5b 75.105 1_555 1_555 1_555
O4 H5a C5 65.551 1_555 1_555 1_555
Br1 H5a O4 96.8(4) 1_555 1_555 1_555
Br1 H5a O6 86.5(4) 1_555 1_555 1_555
Br1 H5a O2 93.3(4) 1_555 1_555 3_564
Br1 H5a H5b 67.4(2) 1_555 1_555 6_655
Br1 H5a C4 93.7(4) 1_555 1_555 1_555
Br1 H5a C6 87.2(3) 1_555 1_555 1_555
Br1 H5a H5b 148.0(2) 1_555 1_555 1_555
Br1 H5a C5 113.1(2) 1_555 1_555 1_555
Na1 H5a Br1 59.0(3) 1_655 1_555 1_555
Na1 H5a O4 155.6(4) 1_655 1_555 1_555
Na1 H5a O6 53.0(4) 1_655 1_555 1_555
Na1 H5a O2 51.5(4) 1_655 1_555 3_564
Na1 H5a H5b 88.1(5) 1_655 1_555 6_655
Na1 H5a C4 140.4(3) 1_655 1_555 1_555
Na1 H5a C6 76.1(4) 1_655 1_555 1_555
Na1 H5a H5b 123.1(5) 1_655 1_555 1_555
Na1 H5a C5 118.3(4) 1_655 1_555 1_555
H5a H5b C5 35.264 1_555 1_555 1_555
C6 H5b H5a 64.920 1_555 1_555 1_555
C6 H5b C5 42.636 1_555 1_555 1_555
C4 H5b C6 74.388 1_555 1_555 1_555
C4 H5b H5a 64.970 1_555 1_555 1_555
C4 H5b C5 42.696 1_555 1_555 1_555
H5a H5b C4 150.3(5) 6_645 1_555 1_555
H5a H5b C6 119.2(5) 6_645 1_555 1_555
H5a H5b H5a 143.9(4) 6_645 1_555 1_555
H5a H5b C5 161.3(5) 6_645 1_555 1_555
O2 H5b H5a 57.9(4) 8_656 1_555 6_645
O2 H5b C4 93.3(6) 8_656 1_555 1_555
O2 H5b C6 108.4(5) 8_656 1_555 1_555
O2 H5b H5a 158.1(6) 8_656 1_555 1_555
O2 H5b C5 125.5(5) 8_656 1_555 1_555
O4 H5b O2 95.0(7) 1_555 1_555 8_656
O4 H5b H5a 139.4(6) 1_555 1_555 6_645
O4 H5b C4 24.313 1_555 1_555 1_555
O4 H5b C6 96.867 1_555 1_555 1_555
O4 H5b H5a 66.405 1_555 1_555 1_555
O4 H5b C5 58.650 1_555 1_555 1_555
O6 H5b O4 116.611 1_555 1_555 1_555
O6 H5b O2 117.2(6) 1_555 1_555 8_656
O6 H5b H5a 103.3(5) 1_555 1_555 6_645
O6 H5b C4 96.548 1_555 1_555 1_555
O6 H5b C6 24.149 1_555 1_555 1_555
O6 H5b H5a 65.884 1_555 1_555 1_555
O6 H5b C5 58.169 1_555 1_555 1_555
Br1 H5b O6 141.2(3) 6_645 1_555 1_555
Br1 H5b O4 87.7(4) 6_645 1_555 1_555
Br1 H5b O2 87.8(4) 6_645 1_555 8_656
Br1 H5b H5a 63.7(3) 6_645 1_555 6_645
Br1 H5b C4 111.9(4) 6_645 1_555 1_555
Br1 H5b C6 162.6(3) 6_645 1_555 1_555
Br1 H5b H5a 102.2(3) 6_645 1_555 1_555
Br1 H5b C5 131.6(3) 6_645 1_555 1_555
N1 H5b Br1 173.6(3) 1_555 1_555 6_645
N1 H5b O6 45.152 1_555 1_555 1_555
N1 H5b O4 87.446 1_555 1_555 1_555
N1 H5b O2 88.4(5) 1_555 1_555 8_656
N1 H5b H5a 118.2(4) 1_555 1_555 6_645
N1 H5b C4 63.139 1_555 1_555 1_555
N1 H5b C6 23.072 1_555 1_555 1_555
N1 H5b H5a 79.695 1_555 1_555 1_555
N1 H5b C5 48.064 1_555 1_555 1_555
N3 H5b N1 45.236 1_555 1_555 1_555
N3 H5b Br1 128.8(4) 1_555 1_555 6_645
N3 H5b O6 86.837 1_555 1_555 1_555
N3 H5b O4 45.306 1_555 1_555 1_555
N3 H5b O2 79.3(5) 1_555 1_555 8_656
N3 H5b H5a 136.1(4) 1_555 1_555 6_645
N3 H5b C4 23.043 1_555 1_555 1_555
N3 H5b C6 62.711 1_555 1_555 1_555
N3 H5b H5a 79.342 1_555 1_555 1_555
N3 H5b C5 47.643 1_555 1_555 1_555
C6 H1 N1 36.683 1_555 1_555 1_555
C2 H1 C6 73.403 1_555 1_555 1_555
C2 H1 N1 36.721 1_555 1_555 1_555
Br1 H1 C2 131.9(5) 4_766 1_555 1_555
Br1 H1 C6 154.7(5) 4_766 1_555 1_555
Br1 H1 N1 168.6(5) 4_766 1_555 1_555
O6 H1 Br1 125.1(5) 1_555 1_555 4_766
O6 H1 C2 102.961 1_555 1_555 1_555
O6 H1 C6 29.744 1_555 1_555 1_555
O6 H1 N1 66.304 1_555 1_555 1_555
O2 H1 O6 132.329 1_555 1_555 1_555
O2 H1 Br1 102.4(5) 1_555 1_555 4_766
O2 H1 C2 29.458 1_555 1_555 1_555
O2 H1 C6 102.860 1_555 1_555 1_555
O2 H1 N1 66.178 1_555 1_555 1_555
C2 H3 N3 36.611 1_555 1_555 1_555
C4 H3 C2 73.395 1_555 1_555 1_555
C4 H3 N3 36.784 1_555 1_555 1_555
Br1 H3 C4 137.8(5) 8_666 1_555 1_555
Br1 H3 C2 148.5(5) 8_666 1_555 1_555
Br1 H3 N3 173.3(6) 8_666 1_555 1_555
O4 H3 Br1 108.7(5) 1_555 1_555 8_666
O4 H3 C4 29.334 1_555 1_555 1_555
O4 H3 C2 102.664 1_555 1_555 1_555
O4 H3 N3 66.075 1_555 1_555 1_555
O2 H3 O4 132.071 1_555 1_555 1_555
O2 H3 Br1 119.2(5) 1_555 1_555 8_666
O2 H3 C4 102.811 1_555 1_555 1_555
O2 H3 C2 29.417 1_555 1_555 1_555
O2 H3 N3 66.027 1_555 1_555 1_555
O4 H3 O2 74.1(4) 8_666 1_555 1_555
O4 H3 O4 105.0(5) 8_666 1_555 1_555
O4 H3 Br1 94.6(5) 8_666 1_555 8_666
O4 H3 C4 101.4(5) 8_666 1_555 1_555
O4 H3 C2 80.0(5) 8_666 1_555 1_555
O4 H3 N3 90.8(5) 8_666 1_555 1_555
C4 H3 O4 22.2(2) 8_666 1_555 8_666
C4 H3 O2 96.2(5) 8_666 1_555 1_555
C4 H3 O4 92.5(4) 8_666 1_555 1_555
C4 H3 Br1 81.3(4) 8_666 1_555 8_666
C4 H3 C4 99.7(5) 8_666 1_555 1_555
C4 H3 C2 100.7(6) 8_666 1_555 1_555
C4 H3 N3 102.7(6) 8_666 1_555 1_555

#==============================================================================
# PD Data Block - Obs + Calc
#==============================================================================
_pd_proc_2theta_range_min        ? #Lowest value in column 2 below
_pd_proc_2theta_range_max        ? #Lowest value in column 2 below
_pd_proc_2theta_range_inc        
? #Step size between any two points in column 2 below
_pd_meas_number_of_points        ? #This is the last number in column 1 below

loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 7.00110 6837.84412 6740.40967 0.00015
2 7.02710 6822.58586 6642.25000 0.00015
3 7.05310 6807.53998 6707.61035 0.00015
4 7.07910 6792.70255 6806.25000 0.00015
5 7.10510 6778.06970 6642.25000 0.00015
6 7.13110 6763.63762 6674.88965 0.00015
7 7.15710 6749.40256 6724.00000 0.00015
8 7.18310 6735.36083 6806.25000 0.00015
9 7.20910 6721.50877 6773.29053 0.00015
10 7.23510 6707.84282 6724.00000 0.00015
11 7.26110 6694.35944 6691.24072 0.00015
12 7.28710 6681.05515 6691.24072 0.00015
13 7.31310 6667.92655 6789.76025 0.00015
14 7.33910 6654.97028 6724.00000 0.00015
15 7.36510 6642.18303 6658.55957 0.00015
16 7.39110 6629.56160 6691.24072 0.00015
17 7.41710 6617.10284 6512.48975 0.00015
18 7.44310 6604.80374 6528.64063 0.00015
19 7.46910 6592.66127 6642.25000 0.00015
20 7.49510 6580.67210 6642.25000 0.00015
21 7.52110 6568.83260 6625.96045 0.00015
22 7.54710 6557.13924 6593.43945 0.00015
23 7.57310 6545.58936 6593.43945 0.00015
24 7.59910 6534.18070 6561.00000 0.00015
25 7.62510 6522.91045 6642.25000 0.00015
26 7.65110 6511.77583 6658.55957 0.00015
27 7.67710 6500.77410 6400.00000 0.00016
28 7.70310 6489.90256 6512.48975 0.00015
29 7.72910 6479.15858 6416.00977 0.00016
30 7.75510 6468.53956 6448.09033 0.00016
31 7.78110 6458.04294 6512.48975 0.00015
32 7.80710 6447.66623 6544.81006 0.00015
33 7.83310 6437.40700 6416.00977 0.00016
34 7.85910 6427.26290 6448.09033 0.00016
35 7.88510 6417.23168 6400.00000 0.00016
36 7.91110 6407.31107 6352.08936 0.00016
37 7.93710 6397.49850 6480.25000 0.00015
38 7.96310 6387.79111 6384.01025 0.00016
39 7.98910 6378.18610 6336.15967 0.00016
40 8.01510 6368.68155 6320.25000 0.00016
41 8.04110 6359.27588 6480.25000 0.00015
42 8.06710 6349.96701 6464.16016 0.00015
43 8.09310 6340.75287 6304.36035 0.00016
44 8.11910 6331.63140 6272.63965 0.00016
45 8.14510 6322.60060 6272.63965 0.00016
46 8.17110 6313.65849 6272.63965 0.00016
47 8.19710 6304.80315 6288.49072 0.00016
48 8.22310 6296.03266 6241.00000 0.00016
49 8.24910 6287.34516 6225.21045 0.00016
50 8.27510 6278.73884 6320.25000 0.00016
51 8.30110 6270.21189 6368.04053 0.00016
52 8.32710 6261.76255 6368.04053 0.00016
53 8.35310 6253.38911 6304.36035 0.00016
54 8.37910 6245.08988 6256.80957 0.00016
55 8.40510 6236.86321 6256.80957 0.00016
56 8.43110 6228.70747 6272.63965 0.00016
57 8.45710 6220.62111 6193.68945 0.00016
58 8.48310 6212.60257 6162.25000 0.00016
59 8.50910 6204.65038 6256.80957 0.00016
60 8.53510 6196.76313 6225.21045 0.00016
61 8.56110 6188.93952 6225.21045 0.00016
62 8.58710 6181.17819 6272.63965 0.00016
63 8.61310 6173.47749 6193.68945 0.00016
64 8.63910 6165.83548 6193.68945 0.00016
65 8.66510 6158.25026 6162.25000 0.00016
66 8.69110 6150.72084 6068.41016 0.00016
67 8.71710 6143.24658 6130.89063 0.00016
68 8.74310 6135.82642 6209.44043 0.00016
69 8.76910 6128.45920 6320.25000 0.00016
70 8.79510 6121.14345 6288.49072 0.00016
71 8.82110 6113.87742 6146.56006 0.00016
72 8.84710 6106.65939 6115.23975 0.00016
73 8.87310 6099.48850 6162.25000 0.00016
74 8.89910 6092.36422 6177.95996 0.00016
75 8.92510 6085.28553 6084.00000 0.00016
76 8.95110 6078.25139 6084.00000 0.00016
77 8.97710 6071.26083 6021.75977 0.00017
78 9.00310 6064.31290 6084.00000 0.00016
79 9.02910 6057.40682 6099.60986 0.00016
80 9.05510 6050.54171 6052.84033 0.00017
81 9.08110 6043.71620 6052.84033 0.00017
82 9.10710 6036.92865 6037.28955 0.00017
83 9.13310 6030.17784 5929.00000 0.00017
84 9.15910 6023.46379 6021.75977 0.00017
85 9.18510 6016.78576 5975.29053 0.00017
86 9.21110 6010.14291 5959.83936 0.00017
87 9.23710 6003.53445 6006.25000 0.00017
88 9.26310 5996.95961 6037.28955 0.00017
89 9.28910 5990.41764 5898.24023 0.00017
90 9.31510 5983.90781 5913.61035 0.00017
91 9.34110 5977.42944 5944.40967 0.00017
92 9.36710 5970.98183 6037.28955 0.00017
93 9.39310 5964.56436 5898.24023 0.00017
94 9.41910 5958.17640 5990.76025 0.00017
95 9.44510 5951.81739 6084.00000 0.00016
96 9.47110 5945.48683 5913.61035 0.00017
97 9.49710 5939.18434 6021.75977 0.00017
98 9.52310 5932.90946 6068.41016 0.00016
99 9.54910 5926.66126 5821.69043 0.00017
100 9.57510 5920.43856 5852.25000 0.00017
101 9.60110 5914.24059 5760.81006 0.00017
102 9.62710 5908.06791 5898.24023 0.00017
103 9.65310 5901.92032 5975.29053 0.00017
104 9.67910 5895.79762 5836.96045 0.00017
105 9.70510 5889.69969 5867.55957 0.00017
106 9.73110 5883.62651 5898.24023 0.00017
107 9.75710 5877.57811 5913.61035 0.00017
108 9.78310 5871.55465 5867.55957 0.00017
109 9.80910 5865.55636 5882.88965 0.00017
110 9.83510 5859.58362 5913.61035 0.00017
111 9.86110 5853.63693 5929.00000 0.00017
112 9.88710 5847.71696 5715.35986 0.00017
113 9.91310 5841.82464 5715.35986 0.00017
114 9.93910 5835.96132 5821.69043 0.00017
115 9.96510 5830.12870 5913.61035 0.00017
116 9.99110 5824.32786 5929.00000 0.00017
117 10.01710 5818.55830 5730.48975 0.00017
118 10.04310 5812.81959 5760.81006 0.00017
119 10.06910 5807.11450 5715.35986 0.00017
120 10.09510 5801.44792 5791.20996 0.00017
121 10.12110 5795.82274 5975.29053 0.00017
122 10.14710 5790.24194 5806.43945 0.00017
123 10.17310 5784.70916 5760.81006 0.00017
124 10.19910 5779.22961 5700.25000 0.00018
125 10.22510 5773.80952 5730.48975 0.00017
126 10.25110 5768.45518 5806.43945 0.00017
127 10.27710 5763.17386 5806.43945 0.00017
128 10.30310 5757.97472 5836.96045 0.00017
129 10.32910 5752.86997 5700.25000 0.00018
130 10.35510 5747.87338 5745.64063 0.00017
131 10.38110 5743.00165 5685.16016 0.00018
132 10.40710 5738.27503 5655.03955 0.00018
133 10.43310 5733.71800 5610.01025 0.00018
134 10.45910 5729.36093 5580.08936 0.00018
135 10.48510 5725.24175 5730.48975 0.00017
136 10.51110 5721.40868 5730.48975 0.00017
137 10.53710 5717.92357 5685.16016 0.00018
138 10.56310 5714.86945 5730.48975 0.00017
139 10.58910 5712.35326 5670.09033 0.00018
140 10.61510 5710.50716 5640.00977 0.00018
141 10.64110 5709.50140 5655.03955 0.00018
142 10.66710 5709.56614 5640.00977 0.00018
143 10.69310 5711.02795 5685.16016 0.00018
144 10.71910 5714.37037 5715.35986 0.00017
145 10.74510 5720.32197 5685.16016 0.00018
146 10.77110 5729.87425 5595.04053 0.00018
147 10.79710 5743.79347 5700.25000 0.00018
148 10.82310 5760.88923 5670.09033 0.00018
149 10.84910 5775.45608 5550.25000 0.00018
150 10.87510 5777.33878 5490.80957 0.00018
151 10.90110 5758.15234 5595.04053 0.00018
152 10.92710 5720.37949 5565.15967 0.00018
153 10.95310 5678.45543 5565.15967 0.00018
154 10.97910 5646.15149 5535.36035 0.00018
155 11.00510 5625.99363 5595.04053 0.00018
156 11.03110 5613.52439 5760.81006 0.00017
157 11.05710 5604.59409 5685.16016 0.00018
158 11.08310 5597.18641 5490.80957 0.00018
159 11.10910 5590.52557 5476.00000 0.00018
160 11.13510 5584.30030 5580.08936 0.00018
161 11.16110 5578.35833 5580.08936 0.00018
162 11.18710 5572.61228 5520.49023 0.00018
163 11.21310 5567.00647 5535.36035 0.00018
164 11.23910 5561.50399 5520.49023 0.00018
165 11.26510 5556.08212 5490.80957 0.00018
166 11.29110 5550.72720 5490.80957 0.00018
167 11.31710 5545.42826 5461.21045 0.00018
168 11.34310 5540.17755 5431.68945 0.00018
169 11.36910 5534.96967 5490.80957 0.00018
170 11.39510 5529.79991 5520.49023 0.00018
171 11.42110 5524.66289 5535.36035 0.00018
172 11.44710 5519.55373 5550.25000 0.00018
173 11.47310 5514.47094 5490.80957 0.00018
174 11.49910 5509.41534 5490.80957 0.00018
175 11.52510 5504.38605 5505.63965 0.00018
176 11.55110 5499.38251 5446.44043 0.00018
177 11.57710 5494.40480 5461.21045 0.00018
178 11.60310 5489.45359 5461.21045 0.00018
179 11.62910 5484.52979 5358.23975 0.00019
180 11.65510 5479.63372 5358.23975 0.00019
181 11.68110 5474.76568 5490.80957 0.00018
182 11.70710 5469.92755 5490.80957 0.00018
183 11.73310 5465.12569 5520.49023 0.00018
184 11.75910 5460.37577 5535.36035 0.00018
185 11.78510 5455.70510 5402.25000 0.00019
186 11.81110 5451.15032 5402.25000 0.00019
187 11.83710 5446.75343 5329.00000 0.00019
188 11.86310 5442.56643 5372.89063 0.00019
189 11.88910 5438.65172 5343.60986 0.00019
190 11.91510 5435.08679 5387.56006 0.00019
191 11.94110 5431.96144 5372.89063 0.00019
192 11.96710 5429.37795 5270.75977 0.00019
193 11.99310 5427.45886 5314.41016 0.00019
194 12.01910 5426.35492 5285.28955 0.00019
195 12.04510 5426.24073 5329.00000 0.00019
196 12.07110 5427.31046 5476.00000 0.00018
197 12.09710 5429.80390 5476.00000 0.00018
198 12.12310 5434.01878 5476.00000 0.00018
199 12.14910 5440.30337 5476.00000 0.00018
200 12.17510 5449.05379 5402.25000 0.00019
201 12.20110 5460.76055 5343.60986 0.00019
202 12.22710 5476.02624 5520.49023 0.00018
203 12.25310 5495.56180 5490.80957 0.00018
204 12.27910 5520.23736 5431.68945 0.00018
205 12.30510 5551.13596 5580.08936 0.00018
206 12.33110 5589.59094 5715.35986 0.00017
207 12.35710 5637.24989 5821.69043 0.00017
208 12.38310 5696.24237 5580.08936 0.00018
209 12.40910 5769.29446 5791.20996 0.00017
210 12.43510 5859.92621 5882.88965 0.00017
211 12.46110 5972.84132 5913.61035 0.00017
212 12.48710 6114.23345 6352.08936 0.00016
213 12.51310 6291.91185 6400.00000 0.00016
214 12.53910 6514.32456 6707.61035 0.00015
215 12.56510 6788.62178 7005.68945 0.00014
216 12.59110 7122.63624 7832.25000 0.00013
217 12.61710 7535.43858 9331.55957 0.00011
218 12.64310 8071.05608 10920.25000 0.00009
219 12.66910 8805.28574 11470.41016 0.00009
220 12.69510 9860.54770 11257.20996 0.00009
221 12.72110 11485.85041 11707.23926 0.00009
222 12.74710 14148.18260 12723.84082 0.00008
223 12.77310 17964.78688 14641.00000 0.00007
224 12.79910 21151.57408 20449.00000 0.00005
225 12.82510 20520.61457 24586.24023 0.00004
226 12.85110 15209.68189 18171.04102 0.00006
227 12.87710 9466.31081 9801.00000 0.00010
228 12.90310 6970.63888 6146.56006 0.00016
229 12.92910 6596.15809 5625.00000 0.00018
230 12.95510 6704.70185 5670.09033 0.00018
231 12.98110 6420.11610 5535.36035 0.00018
232 13.00710 5794.10487 5535.36035 0.00018
233 13.03310 5422.14929 5476.00000 0.00018
234 13.05910 5294.44509 5416.95996 0.00018
235 13.08510 5279.05860 5329.00000 0.00019
236 13.11110 5281.38884 5343.60986 0.00019
237 13.13710 5286.52212 5314.41016 0.00019
238 13.16310 5293.77661 5416.95996 0.00018
239 13.18910 5303.51346 5416.95996 0.00018
240 13.21510 5316.23635 5270.75977 0.00019
241 13.24110 5332.68923 5256.25000 0.00019
242 13.26710 5353.79279 5314.41016 0.00019
243 13.29310 5380.77054 5402.25000 0.00019
244 13.31910 5415.29198 5461.21045 0.00018
245 13.34510 5459.73732 5476.00000 0.00018
246 13.37110 5517.42623 5476.00000 0.00018
247 13.39710 5592.81925 5595.04053 0.00018
248 13.42310 5691.90551 5745.64063 0.00017
249 13.44910 5823.48691 5913.61035 0.00017
250 13.47510 6001.86935 6115.23975 0.00016
251 13.50110 6252.81115 6416.00977 0.00016
252 13.52710 6628.30439 6707.61035 0.00015
253 13.55310 7215.67034 7327.35986 0.00014
254 13.57910 7999.43254 8427.24023 0.00012
255 13.60510 8558.07208 9781.20996 0.00010
256 13.63110 8284.25611 9820.80957 0.00010
257 13.65710 7148.62362 8118.00977 0.00012
258 13.68310 6069.43142 6193.68945 0.00016
259 13.70910 5503.19943 5372.89063 0.00019
260 13.73510 5303.51726 5285.28955 0.00019
261 13.76110 5246.13107 5184.00000 0.00019
262 13.78710 5222.68473 5184.00000 0.00019
263 13.81310 5211.32307 5212.83936 0.00019
264 13.83910 5206.27492 5212.83936 0.00019
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1765 52.86510 4690.62093 4342.81006 0.00023
1766 52.89110 4707.54768 4382.43945 0.00023
1767 52.91710 4746.73115 4369.20996 0.00023
1768 52.94310 4925.38197 4761.00000 0.00021
1769 52.96910 5346.13634 5490.80957 0.00018
1770 52.99510 6034.41062 6577.20996 0.00015
1771 53.02110 6849.27454 7569.00000 0.00013
1772 53.04710 7424.96411 7921.00000 0.00013
1773 53.07310 7374.60704 7744.00000 0.00013
1774 53.09910 7006.01189 7413.20996 0.00013
1775 53.12510 7325.25225 7691.28955 0.00013
1776 53.15110 8467.58202 8742.25000 0.00011
1777 53.17710 9651.86523 9880.36035 0.00010
1778 53.20310 9908.69454 10080.16016 0.00010
1779 53.22910 8947.26752 8854.80957 0.00011
1780 53.25510 7646.19238 7225.00000 0.00014
1781 53.28110 6929.52652 6448.09033 0.00016
1782 53.30710 6813.63065 6496.35986 0.00015
1783 53.33310 6930.05181 6724.00000 0.00015
1784 53.35910 6997.56575 6773.29053 0.00015
1785 53.38510 6938.37841 6593.43945 0.00015
1786 53.41110 6683.14266 6225.21045 0.00016
1787 53.43710 6162.70366 5836.96045 0.00017
1788 53.46310 5610.25447 5490.80957 0.00018
1789 53.48910 5474.12470 5358.23975 0.00019
1790 53.51510 6076.64796 5836.96045 0.00017
1791 53.54110 7691.60456 7586.40967 0.00013
1792 53.56710 10542.12048 11130.25000 0.00009
1793 53.59310 13984.60859 16002.25000 0.00006
1794 53.61910 15824.38566 19488.16211 0.00005
1795 53.64510 14272.48938 18171.04102 0.00006
1796 53.67110 10861.10926 13572.25000 0.00007
1797 53.69710 8721.65497 9820.80957 0.00010
1798 53.72310 8757.86030 9702.25000 0.00010
1799 53.74910 9740.39593 11491.83887 0.00009
1800 53.77510 10240.19872 12409.95996 0.00008
1801 53.80110 9967.20899 11556.25000 0.00009
1802 53.82710 9738.16836 10363.24023 0.00010
1803 53.85310 9983.80562 10547.28906 0.00009
1804 53.87910 10029.12224 11257.20996 0.00009
1805 53.90510 9244.86879 10567.84082 0.00009
1806 53.93110 8056.05346 8817.20996 0.00011
1807 53.95710 7276.47646 7361.64063 0.00014
1808 53.98310 7135.71515 7005.68945 0.00014
1809 54.00910 7274.83923 7413.20996 0.00013
1810 54.03510 7276.35036 7551.61035 0.00013
1811 54.06110 7081.40951 6773.29053 0.00015
1812 54.08710 6917.80093 6068.41016 0.00016
1813 54.11310 6932.76846 5806.43945 0.00017
1814 54.13910 7149.88912 6193.68945 0.00016
1815 54.16510 7671.08271 7482.25000 0.00013
1816 54.19110 8617.30591 9682.56055 0.00010
1817 54.21710 9893.31929 12144.03906 0.00008
1818 54.24310 10996.84007 13248.00977 0.00008
1819 54.26910 11109.62249 13317.16016 0.00008
1820 54.29510 9946.20252 11902.80957 0.00008
1821 54.32110 8380.84699 10281.95996 0.00010
1822 54.34710 7416.42032 9273.69043 0.00011
1823 54.37310 7144.32987 8779.68945 0.00011
1824 54.39910 7034.98532 8537.76074 0.00012
1825 54.42510 6604.68884 7761.60986 0.00013
1826 54.45110 5810.59793 6707.61035 0.00015
1827 54.47710 4992.69256 5299.84033 0.00019
1828 54.50310 4437.65733 4448.88965 0.00022
1829 54.52910 4163.77210 3906.25000 0.00026
1830 54.55510 4055.12017 3745.44019 0.00027
1831 54.58110 4016.99611 3794.55981 0.00026
1832 54.60710 4003.75229 3745.44019 0.00027
1833 54.63310 3993.85184 3684.48999 0.00027
1834 54.65910 3975.97539 3721.00000 0.00027
1835 54.68510 3949.39480 3564.09009 0.00028
1836 54.71110 3922.16591 3600.00000 0.00028
1837 54.73710 3902.07720 3612.00977 0.00028
1838 54.76310 3890.00562 3612.00977 0.00028
1839 54.78910 3881.50050 3600.00000 0.00028
1840 54.81510 3872.00337 3757.68994 0.00027
1841 54.84110 3860.11918 3684.48999 0.00027
1842 54.86710 3847.34120 3636.08984 0.00028
1843 54.89310 3836.37736 3600.00000 0.00028
1844 54.91910 3829.51302 3564.09009 0.00028
1845 54.94510 3827.32061 3552.15991 0.00028
1846 54.97110 3828.89303 3481.00000 0.00029
1847 54.99710 3832.73869 3445.69019 0.00029
1848 55.02310 3837.66511 3540.25000 0.00028
1849 55.04910 3843.23912 3588.01025 0.00028
1850 55.07510 3849.53167 3516.48999 0.00028
1851 55.10110 3856.45911 3469.21021 0.00029
1852 55.12710 3863.66939 3445.69019 0.00029
1853 55.15310 3870.79216 3516.48999 0.00028
1854 55.17910 3877.69848 3516.48999 0.00028
1855 55.20510 3884.73219 3469.21021 0.00029
1856 55.23110 3892.66319 3481.00000 0.00029
1857 55.25710 3902.67581 3576.03979 0.00028
1858 55.28310 3916.75271 3552.15991 0.00028
1859 55.30910 3938.57422 3612.00977 0.00028
1860 55.33510 3975.46539 3612.00977 0.00028
1861 55.36110 4043.14901 3672.35986 0.00027
1862 55.38710 4174.33362 3757.68994 0.00027
1863 55.41310 4427.74582 4032.25000 0.00025
1864 55.43910 4875.02140 4692.25000 0.00021
1865 55.46510 5524.62603 5821.69043 0.00017
1866 55.49110 6198.59065 7208.01025 0.00014
1867 55.51710 6540.99554 7992.36035 0.00013
1868 55.54310 6329.34986 7396.00000 0.00014
1869 55.56910 5780.68937 6146.56006 0.00016
1870 55.59510 5329.12050 5343.60986 0.00019
1871 55.62110 5167.37706 5387.56006 0.00019
1872 55.64710 5175.35797 5745.64063 0.00017
1873 55.67310 5124.73025 5685.16016 0.00018
1874 55.69910 4896.70513 5140.88965 0.00019
1875 55.72510 4561.65008 4422.25000 0.00023
1876 55.75110 4261.63111 3943.83984 0.00025
1877 55.77710 4068.20657 3696.63989 0.00027
1878 55.80310 3974.20478 3612.00977 0.00028
1879 55.82910 3947.48842 3672.35986 0.00027
1880 55.85510 3959.73567 3636.08984 0.00028
1881 55.88110 3980.45019 3576.03979 0.00028
1882 55.90710 3978.56941 3564.09009 0.00028
1883 55.93310 3953.72781 3516.48999 0.00028
1884 55.95910 3936.35306 3516.48999 0.00028
1885 55.98510 3944.65876 3528.36011 0.00028
1886 56.01110 3975.18305 3516.48999 0.00028
1887 56.03710 4018.49292 3552.15991 0.00028
1888 56.06310 4072.34412 3600.00000 0.00028
1889 56.08910 4153.25477 3745.44019 0.00027
1890 56.11510 4294.99896 3794.55981 0.00026
1891 56.14110 4538.02591 4070.43994 0.00025
1892 56.16710 4924.54968 4569.75977 0.00022
1893 56.19310 5485.05197 5535.36035 0.00018
1894 56.21910 6187.80373 7056.00000 0.00014
1895 56.24510 6863.49792 8172.16016 0.00012
1896 56.27110 7215.05177 8427.24023 0.00012
1897 56.29710 7039.09462 7903.21045 0.00013
1898 56.32310 6507.17500 7022.44043 0.00014
1899 56.34910 6048.92921 6288.49072 0.00016
1900 56.37510 5900.82584 6272.63965 0.00016
1901 56.40110 5993.41539 6642.25000 0.00015
1902 56.42710 6123.35890 6642.25000 0.00015
1903 56.45310 6146.37175 6400.00000 0.00016
1904 56.47910 6120.47611 6162.25000 0.00016
1905 56.50510 6278.59889 6336.15967 0.00016
1906 56.53110 6737.40156 6889.00000 0.00015
1907 56.55710 7224.16590 7938.80957 0.00013
1908 56.58310 7322.15595 8519.29102 0.00012
1909 56.60910 7111.78862 7832.25000 0.00013
1910 56.63510 7221.88455 7123.36035 0.00014
1911 56.66110 8079.91472 7039.21045 0.00014
1912 56.68710 9438.61292 7921.00000 0.00013
1913 56.71310 10429.19679 8968.08984 0.00011
1914 56.73910 10244.28416 9101.16016 0.00011
1915 56.76510 9099.12434 8190.25000 0.00012
1916 56.79110 8074.00556 6938.89063 0.00014
1917 56.81710 7834.21399 6544.81006 0.00015
1918 56.84310 8119.15564 6839.28955 0.00015
1919 56.86910 8190.81879 7259.03955 0.00014
1920 56.89510 7612.46776 7106.49072 0.00014
1921 56.92110 6648.05415 6099.60986 0.00016
1922 56.94710 5844.21811 5314.41016 0.00019
1923 56.97310 5468.74238 5026.81006 0.00020
1924 56.99910 5425.40159 5314.41016 0.00019
1925 57.02510 5440.91690 5640.00977 0.00018
1926 57.05110 5285.11022 5836.96045 0.00017
1927 57.07710 4937.79174 5299.84033 0.00019
1928 57.10310 4567.00820 4610.41016 0.00022
1929 57.12910 4335.38658 4238.00977 0.00024
1930 57.15510 4269.72304 4147.36035 0.00024
1931 57.18110 4300.70681 4329.64063 0.00023
1932 57.20710 4353.81604 4303.35986 0.00023
1933 57.23310 4422.86438 4290.25000 0.00023
1934 57.25910 4604.66172 4160.25000 0.00024
1935 57.28510 5056.48531 4624.00000 0.00022
1936 57.31110 5866.28679 5097.96045 0.00020
1937 57.33710 6855.84748 5836.96045 0.00017
1938 57.36310 7505.80484 6352.08936 0.00016
1939 57.38910 7341.71364 6352.08936 0.00016
1940 57.41510 6535.74609 5730.48975 0.00017
1941 57.44110 5770.23548 5097.96045 0.00020
1942 57.46710 5458.44464 4886.01025 0.00020
1943 57.49310 5512.19014 4816.36035 0.00021
1944 57.51910 5599.47265 4956.16016 0.00020
1945 57.54510 5463.63718 4956.16016 0.00020
1946 57.57110 5149.34997 4802.49023 0.00021
1947 57.59710 4974.05504 4816.36035 0.00021
1948 57.62310 5299.73258 5476.00000 0.00018
1949 57.64910 6302.88665 6988.95996 0.00014
1950 57.67510 7643.11680 8611.84082 0.00012
1951 57.70110 8389.80706 9467.29102 0.00011
1952 57.72710 7893.67064 9044.00977 0.00011
1953 57.75310 6663.30069 7586.40967 0.00013
1954 57.77910 5732.21442 6304.36035 0.00016
1955 57.80510 5545.05443 5990.76025 0.00017
1956 57.83110 5838.69147 6400.00000 0.00016
1957 57.85710 6070.38146 6544.81006 0.00015
1958 57.88310 5870.40207 6288.49072 0.00016
1959 57.90910 5321.73879 5490.80957 0.00018
1960 57.93510 4795.09015 4624.00000 0.00022
1961 57.96110 4558.24009 4212.01025 0.00024
1962 57.98710 4607.38356 4083.21021 0.00024
1963 58.01310 4744.43598 4006.88989 0.00025
1964 58.03910 4744.80944 3881.28979 0.00026
1965 58.06510 4555.46388 3844.00000 0.00026
1966 58.09110 4323.82796 3733.20972 0.00027
1967 58.11710 4195.07711 3696.63989 0.00027
1968 58.14310 4196.49097 3721.00000 0.00027
1969 58.16910 4274.15817 3819.23999 0.00026
1970 58.19510 4367.14766 3931.29004 0.00025
1971 58.22110 4454.62911 3943.83984 0.00025
1972 58.24710 4530.03466 4019.56030 0.00025
1973 58.27310 4545.75646 4186.08984 0.00024
1974 58.29910 4459.27216 4147.36035 0.00024
1975 58.32510 4316.33427 3969.00000 0.00025
1976 58.35110 4221.12449 3844.00000 0.00026
1977 58.37710 4243.47525 3819.23999 0.00026
1978 58.40310 4359.11142 3956.41016 0.00025
1979 58.42910 4468.85466 4096.00000 0.00024
1980 58.45510 4493.26897 4070.43994 0.00025
1981 58.48110 4452.06216 4032.25000 0.00025
1982 58.50710 4425.49923 4083.21021 0.00024
1983 58.53310 4454.50251 4251.03955 0.00024
1984 58.55910 4502.23888 4369.20996 0.00023
1985 58.58510 4501.94787 4290.25000 0.00023
1986 58.61110 4424.83082 4212.01025 0.00024
1987 58.63710 4300.56759 4032.25000 0.00025
1988 58.66310 4184.18364 3893.76025 0.00026
1989 58.68910 4106.72357 3906.25000 0.00026
1990 58.71510 4058.59692 3844.00000 0.00026
1991 58.74110 4012.71148 3757.68994 0.00027
1992 58.76710 3953.38525 3733.20972 0.00027
1993 58.79310 3884.49251 3696.63989 0.00027
1994 58.81910 3820.11634 3600.00000 0.00028
1995 58.84510 3772.55809 3600.00000 0.00028
1996 58.87110 3747.99019 3624.04004 0.00028
1997 58.89710 3751.48856 3636.08984 0.00028
1998 58.92310 3796.86291 3696.63989 0.00027
1999 58.94910 3910.94287 3893.76025 0.00026
2000 58.97510 4107.14463 4019.56030 0.00025
2001 59.00110 4322.48789 4225.00000 0.00024
2002 59.02710 4416.56827 4448.88965 0.00022
2003 59.05310 4320.03246 4422.25000 0.00023
2004 59.07910 4137.65552 4121.63965 0.00024
2005 59.10510 4020.32001 4032.25000 0.00025
2006 59.13110 4019.32144 3956.41016 0.00025
2007 59.15710 4093.95536 4057.69019 0.00025
2008 59.18310 4177.43239 4096.00000 0.00024
2009 59.20910 4241.80262 4147.36035 0.00024
2010 59.23510 4326.47618 4199.04053 0.00024
2011 59.26110 4479.74551 4542.76025 0.00022
2012 59.28710 4665.20198 4719.68945 0.00021
2013 59.31310 4761.57709 4998.48975 0.00020
2014 59.33910 4688.36282 4844.15967 0.00021
2015 59.36510 4511.08501 4719.68945 0.00021
2016 59.39110 4370.41638 4342.81006 0.00023
2017 59.41710 4339.32692 4277.16016 0.00023
2018 59.44310 4393.84820 4515.83936 0.00022
2019 59.46910 4467.55507 4529.29053 0.00022
2020 59.49510 4519.14142 4448.88965 0.00022
2021 59.52110 4583.17095 4448.88965 0.00022
2022 59.54710 4780.00028 4462.24023 0.00022
2023 59.57310 5313.21955 4774.80957 0.00021
2024 59.59910 6506.47160 5476.00000 0.00018
2025 59.62510 8788.08225 7039.21045 0.00014
2026 59.65110 12354.02308 9920.16016 0.00010
2027 59.67710 16442.01268 13595.55957 0.00007
2028 59.70310 19062.07348 16770.25000 0.00006
2029 59.72910 18461.27460 17161.00000 0.00006
2030 59.75510 15299.08044 15301.68945 0.00007
2031 59.78110 12144.35378 12188.16016 0.00008
2032 59.80710 10692.91008 10221.20996 0.00010
2033 59.83310 10812.81222 9860.49023 0.00010
2034 59.85910 11324.73684 10588.41016 0.00009
2035 59.88510 11055.09668 10857.63965 0.00009
2036 59.91110 9699.47083 9801.00000 0.00010
2037 59.93710 7906.95844 8100.00000 0.00012
2038 59.96310 6458.84181 6544.81006 0.00015
2039 59.98910 5671.39625 5476.00000 0.00018
2040 60.01510 5515.67285 4956.16016 0.00020
2041 60.04110 5837.28798 4984.35986 0.00020
2042 60.06710 6323.83997 5372.89063 0.00019
2043 60.09310 6565.03249 5760.81006 0.00017
2044 60.11910 6457.92439 6052.84033 0.00017
2045 60.14510 6284.62399 6084.00000 0.00016
2046 60.17110 6256.46280 6272.63965 0.00016
2047 60.19710 6335.65055 6352.08936 0.00016
2048 60.22310 6364.68034 6528.64063 0.00015
2049 60.24910 6201.83144 6336.15967 0.00016
2050 60.27510 5865.82899 5944.40967 0.00017
2051 60.30110 5523.66007 5505.63965 0.00018
2052 60.32710 5332.01422 5490.80957 0.00018
2053 60.35310 5341.99726 5745.64063 0.00017
2054 60.37910 5530.15743 6384.01025 0.00016
2055 60.40510 5848.65896 7191.04053 0.00014
2056 60.43110 6250.70919 7832.25000 0.00013
2057 60.45710 6741.46364 8262.81055 0.00012
2058 60.48310 7409.62107 8500.83984 0.00012
2059 60.50910 8258.88155 8686.23926 0.00012
2060 60.53510 8982.21808 9292.95996 0.00011
2061 60.56110 9155.29869 9545.28906 0.00010
2062 60.58710 8716.58992 8836.00000 0.00011
2063 60.61310 8079.60849 7938.80957 0.00013
2064 60.63910 7739.00314 7327.35986 0.00014
2065 60.66510 7915.41787 7361.64063 0.00014
2066 60.69110 8495.19075 8299.20996 0.00012
2067 60.71710 9170.25618 9741.68945 0.00010
2068 60.74310 9723.39505 11151.35938 0.00009
2069 60.76910 10294.27168 12056.04102 0.00008
2070 60.79510 11195.35924 12409.95996 0.00008
2071 60.82110 12152.85759 12656.25000 0.00008
2072 60.84710 12127.60776 12950.44043 0.00008
2073 60.87310 10657.25776 12409.95996 0.00008
2074 60.89910 8698.67208 11004.01074 0.00009
2075 60.92510 7399.13304 9702.25000 0.00010
2076 60.95110 7013.89346 8836.00000 0.00011
2077 60.97710 7133.92577 8299.20996 0.00012
2078 61.00310 7147.56905 8100.00000 0.00012
2079 61.02910 6637.59210 7673.75977 0.00013
2080 61.05510 5701.91985 6707.61035 0.00015
2081 61.08110 4778.28500 5580.08936 0.00018
2082 61.10710 4168.36171 4610.41016 0.00022
2083 61.13310 3871.83017 4057.69019 0.00025
2084 61.15910 3755.38383 3868.84009 0.00026
2085 61.18510 3712.68042 3745.44019 0.00027
2086 61.21110 3695.73597 3636.08984 0.00028
2087 61.23710 3690.96952 3588.01025 0.00028
2088 61.26310 3699.13576 3624.04004 0.00028
2089 61.28910 3727.67783 3588.01025 0.00028
2090 61.31510 3785.99634 3624.04004 0.00028
2091 61.34110 3875.34836 3684.48999 0.00027
2092 61.36710 3973.36867 3733.20972 0.00027
2093 61.39310 4032.13801 3769.96021 0.00027
2094 61.41910 4012.10662 3721.00000 0.00027
2095 61.44510 3928.33018 3600.00000 0.00028
2096 61.47110 3839.89953 3588.01025 0.00028
2097 61.49710 3789.96429 3636.08984 0.00028
2098 61.52310 3781.52462 3612.00977 0.00028
2099 61.54910 3791.00428 3636.08984 0.00028
2100 61.57510 3790.89230 3624.04004 0.00028
2101 61.60110 3772.35797 3624.04004 0.00028
2102 61.62710 3754.30860 3624.04004 0.00028
2103 61.65310 3765.73560 3708.81030 0.00027
2104 61.67910 3814.64041 3745.44019 0.00027
2105 61.70510 3873.58113 3844.00000 0.00026
2106 61.73110 3912.38626 3906.25000 0.00026
2107 61.75710 3959.04538 3931.29004 0.00025
2108 61.78310 4098.26885 4108.80957 0.00024
2109 61.80910 4403.96494 4502.40967 0.00022
2110 61.83510 4883.82071 5184.00000 0.00019
2111 61.86110 5429.80886 6368.04053 0.00016
2112 61.88710 5805.58073 7276.09033 0.00014
2113 61.91310 5792.05460 7464.96045 0.00013
2114 61.93910 5427.29736 6658.55957 0.00015
2115 61.96510 4996.77691 5745.64063 0.00017
2116 61.99110 4742.69686 5184.00000 0.00019
2117 62.01710 4723.63125 5314.41016 0.00019
2118 62.04310 4862.45023 5867.55957 0.00017
2119 62.06910 5004.69035 6384.01025 0.00016
2120 62.09510 4969.11897 6256.80957 0.00016
2121 62.12110 4694.56824 5595.04053 0.00018
2122 62.14710 4334.28980 4830.25000 0.00021
2123 62.17310 4053.10182 4395.69043 0.00023
2124 62.19910 3891.38692 4329.64063 0.00023
2125 62.22510 3831.46977 4006.88989 0.00025
2126 62.25110 3828.19184 4070.43994 0.00025
2127 62.27710 3810.08324 3906.25000 0.00026
2128 62.30310 3751.39505 3856.40991 0.00026
2129 62.32910 3698.60990 3721.00000 0.00027
2130 62.35510 3686.55467 3648.16016 0.00027
2131 62.38110 3724.97925 3672.35986 0.00027
2132 62.40710 3824.28086 3918.75977 0.00026
2133 62.43310 3974.74694 4006.88989 0.00025
2134 62.45910 4117.15876 4448.88965 0.00022
2135 62.48510 4164.22974 4651.23975 0.00021
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3240 91.21510 3036.64286 3091.35986 0.00032
3241 91.24110 3008.91155 2937.64014 0.00034
3242 91.26710 2997.12431 2862.25000 0.00035
3243 91.29310 3004.75525 2959.36011 0.00034
3244 91.31910 3033.07435 2840.88989 0.00035
3245 91.34510 3082.39190 2766.75977 0.00036
3246 91.37110 3152.08987 3036.00977 0.00033
3247 91.39710 3239.76000 3136.00000 0.00032
3248 91.42310 3340.33571 3169.68994 0.00032
3249 91.44910 3445.07038 3214.89014 0.00031
3250 91.47510 3540.35123 3422.25000 0.00029
3251 91.50110 3609.82863 3576.03979 0.00028
3252 91.52710 3642.99470 3757.68994 0.00027
3253 91.55310 3643.56844 3893.76025 0.00026
3254 91.57910 3627.68884 3819.23999 0.00026
3255 91.60510 3613.80088 3708.81030 0.00027
3256 91.63110 3614.29038 3481.00000 0.00029
3257 91.65710 3636.16026 3352.41016 0.00030
3258 91.68310 3690.30557 3364.00000 0.00030
3259 91.70910 3799.01392 3422.25000 0.00029
3260 91.73510 3990.35664 3469.21021 0.00029
3261 91.76110 4276.85989 3696.63989 0.00027
3262 91.78710 4626.74425 3906.25000 0.00026
3263 91.81310 4950.47581 4316.48975 0.00023
3264 91.83910 5129.48342 4583.28955 0.00022
3265 91.86510 5088.78388 4858.08936 0.00021
3266 91.89110 4853.92450 4830.25000 0.00021
3267 91.91710 4525.74824 4664.89063 0.00021
3268 91.94310 4207.76164 4382.43945 0.00023
3269 91.96910 3963.18131 4070.43994 0.00025
3270 91.99510 3813.92565 3757.68994 0.00027
3271 92.02110 3755.38717 3612.00977 0.00028
3272 92.04710 3768.62829 3564.09009 0.00028
3273 92.07310 3824.72670 3648.16016 0.00027
3274 92.09910 3885.46530 3721.00000 0.00027
3275 92.12510 3909.12705 3844.00000 0.00026
3276 92.15110 3865.25882 3893.76025 0.00026
3277 92.17710 3750.76179 3844.00000 0.00026
3278 92.20310 3591.26009 3733.20972 0.00027
3279 92.22910 3424.15318 3552.15991 0.00028
3280 92.25510 3279.31045 3364.00000 0.00030
3281 92.28110 3170.53457 3214.89014 0.00031
3282 92.30710 3097.02839 3136.00000 0.00032
3283 92.33310 3049.42826 3102.48999 0.00032
3284 92.35910 3016.65216 3091.35986 0.00032
3285 92.38510 2991.27862 3036.00977 0.00033
3286 92.41110 2971.73929 3003.03979 0.00033
3287 92.43710 2960.97732 3025.00000 0.00033
3288 92.46310 2963.22163 2959.36011 0.00034
3289 92.48910 2980.85595 2894.43994 0.00035
3290 92.51510 3012.40136 2970.25000 0.00034
3291 92.54110 3052.07060 3025.00000 0.00033
3292 92.56710 3091.24586 2970.25000 0.00034
3293 92.59310 3122.05223 3025.00000 0.00033
3294 92.61910 3142.86536 3169.68994 0.00032
3295 92.64510 3161.70492 3192.25000 0.00031
3296 92.67110 3192.46067 3113.63989 0.00032
3297 92.69710 3247.57336 3069.16016 0.00033
3298 92.72310 3332.01389 3047.04004 0.00033
3299 92.74910 3437.78229 3091.35986 0.00032
3300 92.77510 3540.06889 3214.89014 0.00031
3301 92.80110 3603.50003 3260.40991 0.00031
3302 92.82710 3602.51688 3306.25000 0.00030
3303 92.85310 3540.35262 3387.23999 0.00030
3304 92.87910 3445.06757 3364.00000 0.00030
3305 92.90510 3346.11628 3237.61011 0.00031
3306 92.93110 3258.50660 3226.23999 0.00031
3307 92.95710 3187.45814 3192.25000 0.00031
3308 92.98310 3137.55232 3047.04004 0.00033
3309 93.00910 3112.53344 2926.80981 0.00034
3310 93.03510 3111.19077 2959.36011 0.00034
3311 93.06110 3125.73609 2981.15991 0.00034
3312 93.08710 3143.97964 2948.48999 0.00034
3313 93.11310 3154.29350 2981.15991 0.00034
3314 93.13910 3150.01953 2926.80981 0.00034
3315 93.16510 3129.95148 3014.01025 0.00033
3316 93.19110 3095.73168 3003.03979 0.00033
3317 93.21710 3050.37854 3080.25000 0.00032
3318 93.24310 2999.40627 3091.35986 0.00032
3319 93.26910 2950.71292 3047.04004 0.00033
3320 93.29510 2911.59784 2926.80981 0.00034
3321 93.32110 2886.28031 2905.21021 0.00034
3322 93.34710 2875.72270 2840.88989 0.00035
3323 93.37310 2878.97861 2916.00000 0.00034
3324 93.39910 2894.83990 2894.43994 0.00035
3325 93.42510 2922.42426 2851.56006 0.00035
3326 93.45110 2959.88791 2851.56006 0.00035
3327 93.47710 3002.61600 2926.80981 0.00034
3328 93.50310 3044.00751 2905.21021 0.00034
3329 93.52910 3079.01310 3124.81006 0.00032
3330 93.55510 3105.01510 3169.68994 0.00032
3331 93.58110 3118.56819 3352.41016 0.00030
3332 93.60710 3114.64015 3260.40991 0.00031
3333 93.63310 3089.92122 3387.23999 0.00030
3334 93.65910 3047.22204 3260.40991 0.00031
3335 93.68510 2998.70342 3169.68994 0.00032
3336 93.71110 2961.84334 3147.20972 0.00032
3337 93.73710 2948.91869 2926.80981 0.00034
3338 93.76310 2961.23041 3014.01025 0.00033
3339 93.78910 2990.42303 3047.04004 0.00033
3340 93.81510 3023.18506 3113.63989 0.00032
3341 93.84110 3046.11191 3169.68994 0.00032
3342 93.86710 3050.28596 3124.81006 0.00032
3343 93.89310 3034.28746 3136.00000 0.00032
3344 93.91910 3004.19371 3158.44019 0.00032
3345 93.94510 2971.77412 3136.00000 0.00032
3346 93.97110 2954.81215 3091.35986 0.00032
3347 93.99710 2977.72716 3069.16016 0.00033
3348 94.02310 3062.48596 3203.55981 0.00031
3349 94.04910 3208.72751 3203.55981 0.00031
3350 94.07510 3379.41968 3340.83984 0.00030
3351 94.10110 3510.57721 3504.64014 0.00029
3352 94.12710 3546.47642 3660.25000 0.00027
3353 94.15310 3475.14980 3721.00000 0.00027
3354 94.17910 3332.93124 3868.84009 0.00026
3355 94.20510 3176.67045 3721.00000 0.00027
3356 94.23110 3052.18907 3528.36011 0.00028
3357 94.25710 2982.27941 3340.83984 0.00030
3358 94.28310 2971.94786 3158.44019 0.00032
3359 94.30910 3015.88987 3091.35986 0.00032
3360 94.33510 3100.10563 3069.16016 0.00033
3361 94.36110 3200.94671 3091.35986 0.00032
3362 94.38710 3289.74448 3203.55981 0.00031
3363 94.41310 3344.78627 3294.76025 0.00030
3364 94.43910 3360.84460 3422.25000 0.00029
3365 94.46510 3348.26824 3469.21021 0.00029
3366 94.49110 3324.22582 3492.80981 0.00029
3367 94.51710 3300.18298 3445.69019 0.00029
3368 94.54310 3273.73272 3364.00000 0.00030
3369 94.56910 3234.27589 3410.56006 0.00029
3370 94.59510 3177.66385 3329.29004 0.00030
3371 94.62110 3112.54907 3260.40991 0.00031
3372 94.64710 3052.41887 3136.00000 0.00032
3373 94.67310 3005.53364 3069.16016 0.00033
3374 94.69910 2973.88945 2937.64014 0.00034
3375 94.72510 2958.35872 3003.03979 0.00033
3376 94.75110 2961.91959 3003.03979 0.00033
3377 94.77710 2988.44936 2959.36011 0.00034
3378 94.80310 3039.54634 3003.03979 0.00033
3379 94.82910 3111.24361 3047.04004 0.00033
3380 94.85510 3191.80439 3080.25000 0.00032
3381 94.88110 3262.42716 3102.48999 0.00032
3382 94.90710 3302.98608 3124.81006 0.00032
3383 94.93310 3301.99386 3102.48999 0.00032
3384 94.95910 3264.52767 3102.48999 0.00032
3385 94.98510 3210.99910 3069.16016 0.00033
3386 95.01110 3166.72582 3025.00000 0.00033
3387 95.03710 3149.72565 2992.09009 0.00033
3388 95.06310 3164.38282 3113.63989 0.00032
3389 95.08910 3201.64175 3237.61011 0.00031
3390 95.11510 3244.21262 3271.84009 0.00031
3391 95.14110 3275.96495 3422.25000 0.00029
3392 95.16710 3290.05622 3600.00000 0.00028
3393 95.19310 3288.08465 3612.00977 0.00028
3394 95.21910 3273.57726 3612.00977 0.00028
3395 95.24510 3249.51994 3528.36011 0.00028
3396 95.27110 3219.89844 3340.83984 0.00030
3397 95.29710 3189.86509 3249.00000 0.00031
3398 95.32310 3163.98728 3180.96021 0.00031
3399 95.34910 3146.06485 3192.25000 0.00031
3400 95.37510 3140.69450 3147.20972 0.00032
3401 95.40110 3152.84980 3169.68994 0.00032
3402 95.42710 3185.41537 3226.23999 0.00031
3403 95.45310 3238.42622 3306.25000 0.00030
3404 95.47910 3310.06432 3398.88989 0.00029
3405 95.50510 3395.40219 3516.48999 0.00028
3406 95.53110 3482.34598 3552.15991 0.00028
3407 95.55710 3550.11683 3564.09009 0.00028
3408 95.58310 3576.10803 3648.16016 0.00027
3409 95.60910 3549.47994 3696.63989 0.00027
3410 95.63510 3479.26560 3745.44019 0.00027
3411 95.66110 3388.99885 3564.09009 0.00028
3412 95.68710 3305.92431 3516.48999 0.00028
3413 95.71310 3253.94162 3352.41016 0.00030
3414 95.73910 3250.74289 3203.55981 0.00031
3415 95.76510 3305.93569 3192.25000 0.00031
3416 95.79110 3417.68712 3306.25000 0.00030
3417 95.81710 3568.28291 3433.95972 0.00029
3418 95.84310 3723.09466 3648.16016 0.00027
3419 95.86910 3838.47058 3819.23999 0.00026
3420 95.89510 3878.19987 4173.15967 0.00024
3421 95.92110 3831.54633 4277.16016 0.00023
3422 95.94710 3720.58457 4173.15967 0.00024
3423 95.97310 3586.78497 4225.00000 0.00024
3424 95.99910 3468.17195 4134.49023 0.00024
3425 96.02510 3387.14319 3994.23999 0.00025
3426 96.05110 3352.55761 3956.41016 0.00025
3427 96.07710 3366.44669 3893.76025 0.00026
3428 96.10310 3424.20340 3868.84009 0.00026
3429 96.12910 3508.73530 3981.60986 0.00025
3430 96.15510 3590.62407 3856.40991 0.00026
3431 96.18110 3638.98228 4057.69019 0.00025
3432 96.20710 3634.31809 4044.95972 0.00025
3433 96.23310 3574.76793 4032.25000 0.00025
3434 96.25910 3475.07495 3981.60986 0.00025
3435 96.28510 3359.54080 3819.23999 0.00026
3436 96.31110 3252.52140 3660.25000 0.00027
3437 96.33710 3173.05632 3600.00000 0.00028
3438 96.36310 3134.39618 3492.80981 0.00029
3439 96.38910 3143.43920 3340.83984 0.00030
3440 96.41510 3195.73195 3271.84009 0.00031
3441 96.44110 3269.38082 3294.76025 0.00030
3442 96.46710 3329.22284 3398.88989 0.00029
3443 96.49310 3345.46957 3457.43994 0.00029
3444 96.51910 3311.86414 3481.00000 0.00029
3445 96.54510 3244.93746 3375.60986 0.00030
3446 96.57110 3167.41315 3387.23999 0.00030
3447 96.59710 3095.06320 3306.25000 0.00030
3448 96.62310 3036.23341 3203.55981 0.00031
3449 96.64910 2996.59226 3091.35986 0.00032
3450 96.67510 2980.90917 2959.36011 0.00034
3451 96.70110 2991.71782 2840.88989 0.00035
3452 96.72710 3026.97896 2905.21021 0.00034
3453 96.75310 3078.39344 2937.64014 0.00034
3454 96.77910 3132.31632 2970.25000 0.00034
3455 96.80510 3174.11077 3003.03979 0.00033
3456 96.83110 3193.73823 3058.08984 0.00033
3457 96.85710 3188.84225 3147.20972 0.00032
3458 96.88310 3164.49863 3080.25000 0.00032
3459 96.90910 3131.15753 3069.16016 0.00033
3460 96.93510 3100.92940 3025.00000 0.00033
3461 96.96110 3083.54670 3047.04004 0.00033
3462 96.98710 3083.89805 2992.09009 0.00033
3463 97.01310 3100.70468 3025.00000 0.00033
3464 97.03910 3126.06340 3047.04004 0.00033
3465 97.06510 3147.41304 3047.04004 0.00033
3466 97.09110 3152.98357 3069.16016 0.00033
3467 97.11710 3138.12016 3080.25000 0.00032
3468 97.14310 3107.13389 3091.35986 0.00032
3469 97.16910 3068.87284 3102.48999 0.00032
3470 97.19510 3030.80595 3069.16016 0.00033
3471 97.22110 2996.95968 3047.04004 0.00033
3472 97.24710 2969.34934 2926.80981 0.00034
3473 97.27310 2949.34765 2830.23999 0.00035
3474 97.29910 2937.54513 2777.29004 0.00036
3475 97.32510 2932.92227 2787.83984 0.00036
3476 97.35110 2932.48825 2787.83984 0.00036
3477 97.37710 2931.94029 2809.00000 0.00036
3478 97.40310 2927.27171 2840.88989 0.00035
3479 97.42910 2916.51348 2830.23999 0.00035
3480 97.45510 2900.51474 2809.00000 0.00036
3481 97.48110 2882.34161 2830.23999 0.00035
3482 97.50710 2865.97833 2840.88989 0.00035
3483 97.53310 2855.77261 2787.83984 0.00036
3484 97.55910 2858.01352 2756.25000 0.00036
3485 97.58510 2884.98631 2756.25000 0.00036
3486 97.61110 2958.81950 2883.69019 0.00035
3487 97.63710 3107.47444 2937.64014 0.00034
3488 97.66310 3344.31048 2981.15991 0.00034
3489 97.68910 3638.45156 3203.55981 0.00031
3490 97.71510 3908.18434 3410.56006 0.00029
3491 97.74110 4063.12351 3612.00977 0.00028
3492 97.76710 4065.42087 3769.96021 0.00027
3493 97.79310 3946.56021 3906.25000 0.00026
3494 97.81910 3767.33674 3981.60986 0.00025
3495 97.84510 3574.67968 3943.83984 0.00025
3496 97.87110 3395.44929 3782.25000 0.00026
3497 97.89710 3250.18743 3540.25000 0.00028
3498 97.92310 3157.91069 3410.56006 0.00029
3499 97.94910 3131.64433 3249.00000 0.00031
3500 97.97510 3173.10093 3091.35986 0.00032
3501 98.00110 3269.42754 3080.25000 0.00032
3502 98.02710 3393.51658 3102.48999 0.00032
3503 98.05310 3510.46389 3124.81006 0.00032
3504 98.07910 3589.24236 3271.84009 0.00031
3505 98.10510 3612.85657 3352.41016 0.00030
3506 98.13110 3581.45873 3422.25000 0.00029
3507 98.15710 3509.00773 3516.48999 0.00028
3508 98.18310 3415.50552 3504.64014 0.00029
3509 98.20910 3318.22705 3433.95972 0.00029
3510 98.23510 3227.66983 3329.29004 0.00030
3511 98.26110 3148.74369 3237.61011 0.00031
3512 98.28710 3083.88951 3169.68994 0.00032
3513 98.31310 3034.86055 3047.04004 0.00033
3514 98.33910 3002.46434 2970.25000 0.00034
3515 98.36510 2985.99962 2798.41016 0.00036
3516 98.39110 2983.34721 2714.40991 0.00037
3517 98.41710 2991.71592 2714.40991 0.00037
3518 98.44310 3008.88759 2745.76025 0.00036
3519 98.46910 3034.39123 2819.60986 0.00035
3520 98.49510 3069.12807 2851.56006 0.00035
3521 98.52110 3112.25525 2883.69019 0.00035
3522 98.54710 3156.95891 2851.56006 0.00035
3523 98.57310 3189.26619 2905.21021 0.00034
3524 98.59910 3193.62601 3069.16016 0.00033
3525 98.62510 3163.52133 3014.01025 0.00033
3526 98.65110 3106.63929 2948.48999 0.00034
3527 98.67710 3038.66101 2992.09009 0.00033
3528 98.70310 2974.17650 2959.36011 0.00034
3529 98.72910 2922.21720 2862.25000 0.00035
3530 98.75510 2886.32436 2798.41016 0.00036
3531 98.78110 2866.56629 2745.76025 0.00036
3532 98.80710 2861.33059 2756.25000 0.00036
3533 98.83310 2868.00193 2756.25000 0.00036
3534 98.85910 2882.76899 2756.25000 0.00036
3535 98.88510 2900.43708 2724.84009 0.00037
3536 98.91110 2915.14525 2819.60986 0.00035
3537 98.93710 2922.54062 2809.00000 0.00036
3538 98.96310 2922.52865 2872.95972 0.00035
3539 98.98910 2920.14779 2809.00000 0.00036
3540 99.01510 2923.53491 2809.00000 0.00036
3541 99.04110 2940.57665 2745.76025 0.00036
3542 99.06710 2975.90196 2872.95972 0.00035
3543 99.09310 3028.64709 2840.88989 0.00035
3544 99.11910 3091.06840 2787.83984 0.00036
3545 99.14510 3148.99292 2777.29004 0.00036
3546 99.17110 3186.47497 2894.43994 0.00035
3547 99.19710 3194.19895 2862.25000 0.00035
3548 99.22310 3174.09650 3003.03979 0.00033
3549 99.24910 3135.27649 3014.01025 0.00033
3550 99.27510 3088.22727 2970.25000 0.00034
3551 99.30110 3043.74628 3025.00000 0.00033
3552 99.32710 3012.72896 3058.08984 0.00033
3553 99.35310 3001.47915 3058.08984 0.00033
3554 99.37910 3006.77839 3136.00000 0.00032
3555 99.40510 3020.64027 3147.20972 0.00032
3556 99.43110 3043.10211 3113.63989 0.00032
3557 99.45710 3086.06039 3158.44019 0.00032
3558 99.48310 3162.74221 3192.25000 0.00031
3559 99.50910 3275.76021 3214.89014 0.00031
3560 99.53510 3411.44499 3410.56006 0.00029
3561 99.56110 3543.14964 3445.69019 0.00029
3562 99.58710 3640.38969 3672.35986 0.00027
3563 99.61310 3679.91581 3819.23999 0.00026
3564 99.63910 3655.03521 3782.25000 0.00026
3565 99.66510 3579.51492 3931.29004 0.00025
3566 99.69110 3480.18262 3906.25000 0.00026
3567 99.71710 3381.76381 3819.23999 0.00026
3568 99.74310 3299.44076 3721.00000 0.00027
3569 99.76910 3242.37640 3636.08984 0.00028
3570 99.79510 3216.43089 3564.09009 0.00028
3571 99.82110 3220.17908 3540.25000 0.00028
3572 99.84710 3242.46312 3636.08984 0.00028
3573 99.87310 3267.21257 3721.00000 0.00027
3574 99.89910 3280.66653 3794.55981 0.00026
3575 99.92510 3275.22871 3806.89014 0.00026

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             
? #Can find this by looking at line numbers in table below
_reflns_limit_h_min              ? #All of these - see table below
_reflns_limit_h_max              ?
_reflns_limit_k_min              ?
_reflns_limit_k_max              ?
_reflns_limit_l_min              ?
_reflns_limit_l_max              ?
_reflns_d_resolution_high        ? #Look in column 4 below
_reflns_d_resolution_low         ?
# start Validation Reply Form
_vrf_ATOM006_I                   
;
PROBLEM: _atom_site_U_iso_or_equiv is missing
RESPONSE: Thermal parameters quoted in Beq
;
# end Validation Reply Form
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_exptl_crystal_colour            'white powder'
_exptl_crystal_description       powder
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rosette_1
_database_code_depnum_ccdc_archive 'CCDC 1461795'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4 Br0.50 N2 O3 Rb0.50'
_chemical_formula_weight         210.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   8.2776(4)
_cell_length_b                   21.885(3)
_cell_length_c                   7.1600(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1297.10(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2308
_cell_measurement_theta_min      2.6197
_cell_measurement_theta_max      28.8796

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    6.929
_exptl_absorpt_correction_T_min  0.44680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
Empirical absorption correction using spherical harmonics,hombic
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7626
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         28.91
_reflns_number_total             1608
_reflns_number_gt                1174
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0263P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1608
_refine_ls_number_parameters     102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0476
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6064(2) 0.56080(10) 0.2216(3) 0.0291(5) Uani 1 1 d . . .
C2 C 0.5095(3) 0.60663(10) 0.2905(3) 0.0272(5) Uani 1 1 d . . .
N3 N 0.4250(2) 0.63899(9) 0.1600(2) 0.0245(4) Uani 1 1 d . . .
C4 C 0.4483(3) 0.63739(10) -0.0296(3) 0.0250(5) Uani 1 1 d . . .
C5 C 0.5771(3) 0.59493(11) -0.0969(3) 0.0310(5) Uani 1 1 d . . .
H5A H 0.5360 0.5733 -0.2052 0.037 Uiso 1 1 calc R . .
H5B H 0.6681 0.6193 -0.1382 0.037 Uiso 1 1 calc R . .
C6 C 0.6376(3) 0.54889(11) 0.0387(3) 0.0282(5) Uani 1 1 d . . .
O2 O 0.4960(2) 0.61640(8) 0.4566(2) 0.0475(5) Uani 1 1 d . . .
O4 O 0.3707(2) 0.66996(8) -0.13400(19) 0.0362(4) Uani 1 1 d . . .
O6 O 0.7137(2) 0.50374(8) -0.0049(2) 0.0452(4) Uani 1 1 d . . .
H100 H 0.650(2) 0.5401(9) 0.296(3) 0.012(6) Uiso 1 1 d . . .
H300 H 0.372(3) 0.6681(11) 0.197(3) 0.028(7) Uiso 1 1 d . . .
Br1 Br 0.71287(4) 0.7500 -0.87066(4) 0.03060(10) Uani 1 2 d S . .
Rb2 Rb 0.57234(4) 0.7500 -0.38970(4) 0.03154(10) Uani 1 2 d S . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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
N1 C6 1.360(3) . ?
N1 C2 1.375(3) . ?
N1 H100 0.78(2) . ?
C2 O2 1.214(2) . ?
C2 N3 1.365(3) . ?
N3 C4 1.372(3) . ?
N3 H300 0.81(2) . ?
C4 O4 1.216(3) . ?
C4 C5 1.494(3) . ?
C4 Rb2 3.711(2) . ?
C5 C6 1.486(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O6 1.212(2) . ?
O2 Rb2 3.1876(18) 1_556 ?
O4 Rb2 3.0327(16) 6 ?
O4 Rb2 3.0341(16) . ?
Br1 Rb2 3.4348(5) 6_654 ?
Br1 Rb2 3.6349(5) . ?
Br1 Rb2 3.8941(5) 1_554 ?
Rb2 O4 3.0327(16) 3_564 ?
Rb2 O4 3.0327(16) 6_655 ?
Rb2 O4 3.0341(16) 8_575 ?
Rb2 O2 3.1876(18) 1_554 ?
Rb2 O2 3.1876(18) 8_574 ?
Rb2 Br1 3.4348(5) 6_554 ?
Rb2 C4 3.711(2) 8_575 ?
Rb2 Br1 3.8941(5) 1_556 ?
Rb2 Rb2 4.5969(3) 6_655 ?

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
C6 N1 C2 126.6(2) . . ?
C6 N1 H100 117.0(15) . . ?
C2 N1 H100 116.4(15) . . ?
O2 C2 N3 122.1(2) . . ?
O2 C2 N1 122.2(2) . . ?
N3 C2 N1 115.6(2) . . ?
C2 N3 C4 126.3(2) . . ?
C2 N3 H300 117.3(15) . . ?
C4 N3 H300 114.4(16) . . ?
O4 C4 N3 121.3(2) . . ?
O4 C4 C5 122.9(2) . . ?
N3 C4 C5 115.79(19) . . ?
O4 C4 Rb2 47.94(11) . . ?
N3 C4 Rb2 135.18(14) . . ?
C5 C4 Rb2 89.53(13) . . ?
C6 C5 C4 116.87(18) . . ?
C6 C5 H5A 108.1 . . ?
C4 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
O6 C6 N1 120.2(2) . . ?
O6 C6 C5 124.0(2) . . ?
N1 C6 C5 115.8(2) . . ?
C2 O2 Rb2 118.79(15) . 1_556 ?
C4 O4 Rb2 137.25(14) . 6 ?
C4 O4 Rb2 114.75(14) . . ?
Rb2 O4 Rb2 98.53(5) 6 . ?
Rb2 Br1 Rb2 138.636(12) 6_654 . ?
Rb2 Br1 Rb2 77.411(8) 6_654 1_554 ?
Rb2 Br1 Rb2 143.953(13) . 1_554 ?
O4 Rb2 O4 70.57(7) 3_564 6_655 ?
O4 Rb2 O4 138.39(3) 3_564 . ?
O4 Rb2 O4 94.63(4) 6_655 . ?
O4 Rb2 O4 94.63(4) 3_564 8_575 ?
O4 Rb2 O4 138.39(3) 6_655 8_575 ?
O4 Rb2 O4 70.53(6) . 8_575 ?
O4 Rb2 O2 135.29(5) 3_564 1_554 ?
O4 Rb2 O2 69.57(5) 6_655 1_554 ?
O4 Rb2 O2 64.51(4) . 1_554 ?
O4 Rb2 O2 128.97(5) 8_575 1_554 ?
O4 Rb2 O2 69.57(5) 3_564 8_574 ?
O4 Rb2 O2 135.29(5) 6_655 8_574 ?
O4 Rb2 O2 128.97(5) . 8_574 ?
O4 Rb2 O2 64.51(4) 8_575 8_574 ?
O2 Rb2 O2 133.07(6) 1_554 8_574 ?
O4 Rb2 Br1 137.18(3) 3_564 6_554 ?
O4 Rb2 Br1 137.18(3) 6_655 6_554 ?
O4 Rb2 Br1 79.92(3) . 6_554 ?
O4 Rb2 Br1 79.92(3) 8_575 6_554 ?
O2 Rb2 Br1 69.86(3) 1_554 6_554 ?
O2 Rb2 Br1 69.86(3) 8_574 6_554 ?
O4 Rb2 Br1 78.02(3) 3_564 . ?
O4 Rb2 Br1 78.02(3) 6_655 . ?
O4 Rb2 Br1 138.39(3) . . ?
O4 Rb2 Br1 138.39(3) 8_575 . ?
O2 Rb2 Br1 74.71(3) 1_554 . ?
O2 Rb2 Br1 74.71(3) 8_574 . ?
Br1 Rb2 Br1 78.695(8) 6_554 . ?
O4 Rb2 C4 78.63(4) 3_564 8_575 ?
O4 Rb2 C4 124.75(4) 6_655 8_575 ?
O4 Rb2 C4 79.17(5) . 8_575 ?
O4 Rb2 C4 17.31(4) 8_575 8_575 ?
O2 Rb2 C4 142.57(5) 1_554 8_575 ?
O2 Rb2 C4 64.90(4) 8_574 8_575 ?
Br1 Rb2 C4 96.16(3) 6_554 8_575 ?
Br1 Rb2 C4 138.30(3) . 8_575 ?
O4 Rb2 C4 124.75(4) 3_564 . ?
O4 Rb2 C4 78.63(4) 6_655 . ?
O4 Rb2 C4 17.31(4) . . ?
O4 Rb2 C4 79.17(5) 8_575 . ?
O2 Rb2 C4 64.90(4) 1_554 . ?
O2 Rb2 C4 142.57(5) 8_574 . ?
Br1 Rb2 C4 96.16(3) 6_554 . ?
Br1 Rb2 C4 138.30(3) . . ?
C4 Rb2 C4 83.22(7) 8_575 . ?
O4 Rb2 Br1 72.74(3) 3_564 1_556 ?
O4 Rb2 Br1 72.74(3) 6_655 1_556 ?
O4 Rb2 Br1 65.70(3) . 1_556 ?
O4 Rb2 Br1 65.70(3) 8_575 1_556 ?
O2 Rb2 Br1 112.88(3) 1_554 1_556 ?
O2 Rb2 Br1 112.88(3) 8_574 1_556 ?
Br1 Rb2 Br1 137.352(12) 6_554 1_556 ?
Br1 Rb2 Br1 143.953(13) . 1_556 ?
C4 Rb2 Br1 54.53(3) 8_575 1_556 ?
C4 Rb2 Br1 54.53(3) . 1_556 ?
O4 Rb2 Rb2 40.75(3) 3_564 6_655 ?
O4 Rb2 Rb2 40.75(3) 6_655 6_655 ?
O4 Rb2 Rb2 103.46(3) . 6_655 ?
O4 Rb2 Rb2 103.46(3) 8_575 6_655 ?
O2 Rb2 Rb2 109.20(3) 1_554 6_655 ?
O2 Rb2 Rb2 109.20(3) 8_574 6_655 ?
Br1 Rb2 Rb2 175.826(12) 6_554 6_655 ?
Br1 Rb2 Rb2 97.131(9) . 6_655 ?
C4 Rb2 Rb2 86.95(3) 8_575 6_655 ?
C4 Rb2 Rb2 86.95(3) . 6_655 ?
Br1 Rb2 Rb2 46.822(9) 1_556 6_655 ?

_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.073
