# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_CaCl2_Mehatonin_hydrate
_database_code_depnum_ccdc_archive 'CCDC 1900948'
loop_
_audit_author_name
_audit_author_address
'Oleksii Shemchuk'
;University of Bologna
Italy
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C26 H32 Ca Cl2 N4 O6'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C26 H32 Ca Cl2 N4 O6'
_chemical_formula_weight         611.57
_cell_formula_units_Z            2
_pd_char_colour                  white
_exptl_crystal_density_diffrn    1.299
_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     1.5418
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0374
_pd_proc_ls_prof_wR_factor       0.0483
_pd_proc_ls_prof_wR_expected     0.0217
_refine_ls_R_I_factor            0.0178
_refine_ls_goodness_of_fit_all   2.22789
_refine_ls_shift/su_max          1.65330873e-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                   18.9658(4)
_cell_length_b                   8.93532(14)
_cell_length_c                   8.98702(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.6349(17)
_cell_angle_gamma                90
_cell_volume                     1501.50(5)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y, -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
OW O 4 0.5139(5) 0.5273(14) 0.2391(12) 1 3
Cl1 Cl 4 0.5678(3) 0.2272(7) 0.5260(6) 1 2.3387
C1M C 4 0.2468(6) 0.3974(9) 0.3202(7) 1 2.87307
C2M C 4 0.2704(4) 0.6005(13) 0.6013(6) 1 2.87307
C3M C 4 -0.0170(12) 0.287(4) 0.7281(13) 1 2.87307
C4M C 4 0.3545(12) 0.280(3) 0.4554(13) 1 2.87307
C5M C 4 0.388(2) 0.136(4) 0.5149(19) 1 2.87307
C6M C 4 0.1874(3) 0.4639(8) 0.3901(5) 1 2.87307
C7M C 4 0.21080(12) 0.5216(4) 0.5463(5) 1 2.87307
C8M C 4 0.17350(19) 0.5009(7) 0.6696(5) 1 2.87307
C9M C 4 0.1092(5) 0.4280(18) 0.6831(7) 1 2.87307
C10M C 4 0.0885(5) 0.424(2) 0.8217(8) 1 2.87307
C11M C 4 0.1297(4) 0.4920(12) 0.9470(6) 1 2.87307
C12M C 4 0.1923(4) 0.5649(7) 0.9375(5) 1 2.87307
C13M C 4 0.2136(3) 0.5688(7) 0.7968(5) 1 2.87307
H1M H 4 0.2556(16) 0.2058(12) 0.4537(16) 1 3.447684
H2M H 4 0.3090(7) 0.673(2) 0.8127(8) 1 3.447684
H3M H 4 0.3106(6) 0.646(2) 0.5459(7) 1 3.447684
H4M H 4 -0.0371(9) 0.366(5) 0.6340(13) 1 3.447684
H5M H 4 -0.0572(14) 0.239(5) 0.7774(15) 1 3.447684
H6M H 4 0.0121(17) 0.209(4) 0.663(2) 1 3.447684
H7M H 4 0.349(2) 0.055(3) 0.542(2) 1 3.447684
H8M H 4 0.413(2) 0.086(5) 0.430(2) 1 3.447684
H9M H 4 0.423(2) 0.151(5) 0.6166(19) 1 3.447684
H10M H 4 0.2269(8) 0.3497(11) 0.2088(9) 1 3.447684
H11M H 4 0.2871(3) 0.4816(16) 0.3049(9) 1 3.447684
H12M H 4 0.1464(7) 0.3810(16) 0.3866(7) 1 3.447684
H13M H 4 0.1634(3) 0.5505(14) 0.3205(5) 1 3.447684
H14M H 4 0.0772(7) 0.377(3) 0.5897(8) 1 3.447684
H15M H 4 0.1104(5) 0.4888(15) 1.0496(7) 1 3.447684
H16M H 4 0.2227(6) 0.6187(13) 1.0344(6) 1 3.447684
N1M N 4 0.2839(12) 0.2820(17) 0.4161(11) 1 2.87307
N2M N 4 0.2721(5) 0.6317(16) 0.7511(6) 1 2.87307
O1M O 4 0.0274(9) 0.354(3) 0.8512(10) 1 2.87307
O2M O 4 0.3908(6) 0.392(4) 0.4422(16) 1 2.87307
Ca Ca 2 0.5 0.5 0.5 1 2.41464


#==============================================================================
# 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 3.00007 1896.27028 1936.00000 0.00052
2 3.01307 1893.62983 1962.48999 0.00051
3 3.02607 1891.00403 1866.24011 0.00054
4 3.03907 1888.41056 1980.25000 0.00050
5 3.05207 1885.84881 2007.03992 0.00050
6 3.06507 1883.31003 1971.36011 0.00051
7 3.07807 1880.58258 1892.25000 0.00053
8 3.09107 1877.84833 1831.83997 0.00055
9 3.10407 1875.10752 1900.95984 0.00053
10 3.11707 1872.36041 1797.76013 0.00056
11 3.13007 1869.60740 1892.25000 0.00053
12 3.14307 1866.84878 1892.25000 0.00053
13 3.15607 1864.08496 1883.56018 0.00053
14 3.16907 1861.31632 1936.00000 0.00052
15 3.18207 1858.54340 1892.25000 0.00053
16 3.19507 1855.76663 1918.43994 0.00052
17 3.20807 1852.98600 1849.00000 0.00054
18 3.22107 1850.20180 1823.29004 0.00055
19 3.23407 1847.41439 1892.25000 0.00053
20 3.24707 1844.62460 1892.25000 0.00053
21 3.26007 1841.83219 1831.83997 0.00055
22 3.27307 1839.03747 1823.29004 0.00055
23 3.28607 1836.24072 1900.95984 0.00053
24 3.29907 1833.44311 1814.75989 0.00055
25 3.31207 1830.64433 1722.25000 0.00058
26 3.32507 1827.84466 1772.40991 0.00056
27 3.33807 1825.04441 1780.84009 0.00056
28 3.35107 1822.24478 1797.76013 0.00056
29 3.36407 1819.44597 1814.75989 0.00055
30 3.37707 1816.64801 1806.25000 0.00055
31 3.39007 1813.85131 1789.28992 0.00056
32 3.40307 1811.05712 1797.76013 0.00056
33 3.41607 1808.26673 1806.25000 0.00055
34 3.42907 1805.47983 1730.55981 0.00058
35 3.44207 1802.69721 1755.61011 0.00057
36 3.45507 1799.92021 1780.84009 0.00056
37 3.46807 1797.15352 1780.84009 0.00056
38 3.48107 1794.39730 1780.84009 0.00056
39 3.49407 1791.65575 1789.28992 0.00056
40 3.50707 1788.93419 1764.00000 0.00057
41 3.52007 1786.27530 1772.40991 0.00056
42 3.53307 1783.65794 1797.76013 0.00056
43 3.54607 1780.98305 1789.28992 0.00056
44 3.55907 1778.20604 1755.61011 0.00057
45 3.57207 1775.43518 1713.96008 0.00058
46 3.58507 1772.67088 1722.25000 0.00058
47 3.59807 1769.91288 1764.00000 0.00057
48 3.61107 1767.16164 1755.61011 0.00057
49 3.62407 1764.41881 1772.40991 0.00056
50 3.63707 1761.68593 1772.40991 0.00056
51 3.65007 1758.96185 1705.68994 0.00059
52 3.66307 1756.24715 1722.25000 0.00058
53 3.67607 1753.54299 1738.89001 0.00058
54 3.68907 1750.85342 1705.68994 0.00059
55 3.70207 1748.17603 1697.44006 0.00059
56 3.71507 1745.51162 1705.68994 0.00059
57 3.72807 1742.86102 1705.68994 0.00059
58 3.74107 1740.23083 1672.81018 0.00060
59 3.75407 1737.61855 1713.96008 0.00058
60 3.76707 1735.02487 1755.61011 0.00057
61 3.78007 1732.45123 1705.68994 0.00059
62 3.79307 1729.90555 1648.35986 0.00061
63 3.80607 1727.38995 1672.81018 0.00060
64 3.81907 1724.90480 1681.00000 0.00059
65 3.83207 1722.45467 1689.20984 0.00059
66 3.84507 1720.05398 1730.55981 0.00058
67 3.85807 1717.74455 1697.44006 0.00059
68 3.87107 1715.50892 1705.68994 0.00059
69 3.88407 1713.29017 1738.89001 0.00058
70 3.89707 1710.99281 1755.61011 0.00057
71 3.91007 1708.80547 1697.44006 0.00059
72 3.92307 1706.70426 1656.49011 0.00060
73 3.93607 1704.62339 1648.35986 0.00061
74 3.94907 1702.50301 1689.20984 0.00059
75 3.96207 1700.48964 1730.55981 0.00058
76 3.97507 1698.40133 1713.96008 0.00058
77 3.98807 1696.31898 1656.49011 0.00060
78 4.00107 1694.29304 1705.68994 0.00059
79 4.01407 1692.34682 1722.25000 0.00058
80 4.02707 1690.48571 1713.96008 0.00058
81 4.04007 1688.70723 1672.81018 0.00060
82 4.05307 1687.01902 1730.55981 0.00058
83 4.06607 1685.44771 1747.23999 0.00057
84 4.07907 1684.02739 1747.23999 0.00057
85 4.09207 1682.74505 1664.63989 0.00060
86 4.10507 1681.61531 1722.25000 0.00058
87 4.11807 1680.66383 1722.25000 0.00058
88 4.13107 1679.99450 1713.96008 0.00058
89 4.14407 1679.57253 1747.23999 0.00057
90 4.15707 1679.43059 1780.84009 0.00056
91 4.17007 1679.60358 1900.95984 0.00053
92 4.18307 1680.31955 1831.83997 0.00055
93 4.19607 1681.58578 1874.88989 0.00053
94 4.20907 1683.51836 1892.25000 0.00053
95 4.22207 1686.35027 1883.56018 0.00053
96 4.23507 1691.19741 1823.29004 0.00055
97 4.24807 1702.32469 1874.88989 0.00053
98 4.26107 1726.36135 2052.08984 0.00049
99 4.27407 1769.08680 1989.15991 0.00050
100 4.28707 1842.16600 2079.35986 0.00048
101 4.30007 1944.44454 2106.81006 0.00047
102 4.31307 2062.12626 2237.29004 0.00045
103 4.32607 2192.08725 2294.41016 0.00044
104 4.33907 2332.17365 2313.60986 0.00043
105 4.35207 2484.86816 2440.36011 0.00041
106 4.36507 2647.33891 2631.68994 0.00038
107 4.37807 2820.27924 2590.81006 0.00039
108 4.39107 3004.43170 2766.75977 0.00036
109 4.40407 3206.21908 3080.25000 0.00032
110 4.41707 3423.84042 3192.25000 0.00031
111 4.43007 3658.01787 3306.25000 0.00030
112 4.44307 3910.38584 3516.48999 0.00028
113 4.45607 4189.45986 3893.76025 0.00026
114 4.46907 4498.68131 4225.00000 0.00024
115 4.48207 4838.08298 4395.69043 0.00023
116 4.49507 5211.80937 4970.25000 0.00020
117 4.50807 5632.32132 5285.28955 0.00019
118 4.52107 6120.96027 5867.55957 0.00017
119 4.53407 6678.36242 6400.00000 0.00016
120 4.54707 7319.55858 7208.01025 0.00014
121 4.56007 8067.19052 8190.25000 0.00012
122 4.57307 9032.57221 9235.20996 0.00011
123 4.58607 10259.52821 10588.41016 0.00009
124 4.59907 11890.53878 12343.20996 0.00008
125 4.61207 14090.13199 14762.25000 0.00007
126 4.62507 17700.80922 18306.09180 0.00005
127 4.63807 21944.20196 22861.43945 0.00004
128 4.65107 24481.32784 25728.15820 0.00004
129 4.66407 23553.29731 23104.00000 0.00004
130 4.67707 16092.22818 16078.24121 0.00006
131 4.69007 9414.20750 9331.55957 0.00011
132 4.70307 4985.80786 5241.76025 0.00019
133 4.71607 2914.38941 3283.28979 0.00030
134 4.72907 2273.12107 2430.48999 0.00041
135 4.74207 2039.99705 2070.25000 0.00048
136 4.75507 1912.40065 1823.29004 0.00055
137 4.76807 1833.98152 1780.84009 0.00056
138 4.78107 1777.93237 1738.89001 0.00058
139 4.79407 1737.43552 1689.20984 0.00059
140 4.80707 1703.95064 1648.35986 0.00061
141 4.82007 1676.13191 1608.00989 0.00062
142 4.83307 1652.77772 1544.48999 0.00065
143 4.84607 1633.81877 1536.64001 0.00065
144 4.85907 1617.38186 1536.64001 0.00065
145 4.87207 1602.93782 1521.00000 0.00066
146 4.88507 1590.20104 1568.15991 0.00064
147 4.89807 1579.20183 1552.36011 0.00064
148 4.91107 1569.49392 1521.00000 0.00066
149 4.92407 1560.71514 1560.25000 0.00064
150 4.93707 1552.75848 1544.48999 0.00065
151 4.95007 1545.60681 1513.21008 0.00066
152 4.96307 1539.19125 1497.69006 0.00067
153 4.97607 1533.25480 1489.95984 0.00067
154 4.98907 1527.74689 1474.56006 0.00068
155 5.00207 1522.62984 1444.00000 0.00069
156 5.01507 1517.94491 1459.24011 0.00069
157 5.02807 1513.51633 1474.56006 0.00068
158 5.04107 1509.31896 1482.25000 0.00067
159 5.05407 1505.32870 1489.95984 0.00067
160 5.06707 1501.57272 1489.95984 0.00067
161 5.08007 1497.97290 1513.21008 0.00066
162 5.09307 1494.50436 1513.21008 0.00066
163 5.10607 1491.15535 1444.00000 0.00069
164 5.11907 1487.93515 1406.25000 0.00071
165 5.13207 1484.82014 1451.60986 0.00069
166 5.14507 1481.78625 1505.43994 0.00066
167 5.15807 1478.82752 1489.95984 0.00067
168 5.17107 1475.94541 1421.29004 0.00070
169 5.18407 1473.13865 1406.25000 0.00071
170 5.19707 1470.38629 1459.24011 0.00069
171 5.21007 1467.68497 1466.88989 0.00068
172 5.22307 1465.03242 1436.41016 0.00070
173 5.23607 1462.43584 1451.60986 0.00069
174 5.24907 1459.87744 1474.56006 0.00068
175 5.26207 1457.35486 1459.24011 0.00069
176 5.27507 1454.86577 1459.24011 0.00069
177 5.28807 1452.41339 1436.41016 0.00070
178 5.30107 1449.98745 1391.28992 0.00072
179 5.31407 1447.58318 1383.84009 0.00072
180 5.32707 1445.19672 1444.00000 0.00069
181 5.34007 1442.82047 1459.24011 0.00069
182 5.35307 1440.42317 1376.40991 0.00073
183 5.36607 1438.01171 1406.25000 0.00071
184 5.37907 1435.63010 1383.84009 0.00072
185 5.39207 1433.39297 1383.84009 0.00072
186 5.40507 1431.11664 1451.60986 0.00069
187 5.41807 1428.79898 1421.29004 0.00070
188 5.43107 1426.50555 1428.83997 0.00070
189 5.44407 1424.33330 1466.88989 0.00068
190 5.45707 1422.36076 1361.61011 0.00073
191 5.47007 1420.40794 1398.76013 0.00071
192 5.48307 1418.47129 1444.00000 0.00069
193 5.49607 1416.55051 1406.25000 0.00071
194 5.50907 1414.64698 1391.28992 0.00072
195 5.52207 1412.75879 1436.41016 0.00070
196 5.53507 1410.88526 1421.29004 0.00070
197 5.54807 1409.02616 1428.83997 0.00070
198 5.56107 1407.18209 1376.40991 0.00073
199 5.57407 1405.35240 1421.29004 0.00070
200 5.58707 1403.53612 1376.40991 0.00073
201 5.60007 1401.73304 1428.83997 0.00070
202 5.61307 1399.94325 1361.61011 0.00073
203 5.62607 1398.16673 1317.68994 0.00076
204 5.63907 1396.40241 1436.41016 0.00070
205 5.65207 1394.65007 1428.83997 0.00070
206 5.66507 1392.90948 1383.84009 0.00072
207 5.67807 1391.18054 1428.83997 0.00070
208 5.69107 1389.46227 1369.00000 0.00073
209 5.70407 1387.75425 1421.29004 0.00070
210 5.71707 1386.05604 1361.61011 0.00073
211 5.73007 1384.36625 1339.55994 0.00075
212 5.74307 1382.68349 1398.76013 0.00071
213 5.75607 1381.00619 1428.83997 0.00070
214 5.76907 1379.33195 1383.84009 0.00072
215 5.78207 1377.65236 1369.00000 0.00073
216 5.79507 1375.93881 1421.29004 0.00070
217 5.80807 1374.20454 1406.25000 0.00071
218 5.82107 1372.50237 1398.76013 0.00071
219 5.83407 1370.95994 1413.75989 0.00071
220 5.84707 1369.42895 1413.75989 0.00071
221 5.86007 1367.90901 1383.84009 0.00072
222 5.87307 1366.40004 1428.83997 0.00070
223 5.88607 1364.90197 1376.40991 0.00073
224 5.89907 1363.41457 1346.89001 0.00074
225 5.91207 1361.93749 1376.40991 0.00073
226 5.92507 1360.47069 1303.20984 0.00077
227 5.93807 1359.01411 1339.55994 0.00075
228 5.95107 1357.56772 1310.44006 0.00076
229 5.96407 1356.13138 1324.96008 0.00075
230 5.97707 1354.70501 1332.25000 0.00075
231 5.99007 1353.28856 1361.61011 0.00073
232 6.00307 1351.88192 1361.61011 0.00073
233 6.01607 1350.48495 1332.25000 0.00075
234 6.02907 1349.09760 1346.89001 0.00074
235 6.04207 1347.71979 1332.25000 0.00075
236 6.05507 1346.35136 1339.55994 0.00075
237 6.06807 1344.99204 1354.23999 0.00074
238 6.08107 1343.64184 1332.25000 0.00075
239 6.09407 1342.30062 1310.44006 0.00076
240 6.10707 1340.96826 1317.68994 0.00076
241 6.12007 1339.64398 1281.63989 0.00078
242 6.13307 1338.32795 1303.20984 0.00077
243 6.14607 1337.01991 1317.68994 0.00076
244 6.15907 1335.71957 1339.55994 0.00075
245 6.17207 1334.42551 1332.25000 0.00075
246 6.18507 1333.13731 1317.68994 0.00076
247 6.19807 1331.85432 1339.55994 0.00075
248 6.21107 1330.57540 1339.55994 0.00075
249 6.22407 1329.29655 1303.20984 0.00077
250 6.23707 1328.00965 1317.68994 0.00076
251 6.25007 1326.69898 1317.68994 0.00076
252 6.26307 1325.40410 1310.44006 0.00076
253 6.27607 1324.23105 1303.20984 0.00077
254 6.28907 1322.81856 1324.96008 0.00075
255 6.30207 1321.66437 1369.00000 0.00073
256 6.31507 1320.51957 1369.00000 0.00073
257 6.32807 1319.38414 1361.61011 0.00073
258 6.34107 1318.25805 1376.40991 0.00073
259 6.35407 1317.14128 1361.61011 0.00073
260 6.36707 1316.03380 1317.68994 0.00076
261 6.38007 1314.93559 1324.96008 0.00075
262 6.39307 1313.84661 1324.96008 0.00075
263 6.40607 1312.76684 1317.68994 0.00076
264 6.41907 1311.69626 1288.81006 0.00078
265 6.43207 1310.63483 1324.96008 0.00075
266 6.44507 1309.58254 1339.55994 0.00075
267 6.45807 1308.53935 1310.44006 0.00076
268 6.47107 1307.50523 1324.96008 0.00075
269 6.48407 1306.48016 1339.55994 0.00075
270 6.49707 1305.46411 1369.00000 0.00073
271 6.51007 1304.45705 1346.89001 0.00074
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1789 26.24407 1894.22355 1944.80981 0.00051
1790 26.25707 1891.87291 1953.64001 0.00051
1791 26.27007 1889.90063 1936.00000 0.00052
1792 26.28307 1888.13565 1944.80981 0.00051
1793 26.29607 1886.51433 1883.56018 0.00053
1794 26.30907 1885.02075 1849.00000 0.00054
1795 26.32207 1883.65012 1806.25000 0.00055
1796 26.33507 1882.38919 1900.95984 0.00053
1797 26.34807 1881.24043 1857.60986 0.00054
1798 26.36107 1880.21101 1849.00000 0.00054
1799 26.37407 1879.22220 1764.00000 0.00057
1800 26.38707 1878.30866 1797.76013 0.00056
1801 26.40007 1877.51470 1918.43994 0.00052
1802 26.41307 1877.08963 1971.36011 0.00051
1803 26.42607 1876.87221 1823.29004 0.00055
1804 26.43907 1877.46546 1755.61011 0.00057
1805 26.45207 1878.44701 1857.60986 0.00054
1806 26.46507 1879.50766 1849.00000 0.00054
1807 26.47807 1879.42046 1849.00000 0.00054
1808 26.49107 1878.17134 1849.00000 0.00054
1809 26.50407 1876.15092 1840.41016 0.00054
1810 26.51707 1874.24514 1874.88989 0.00053
1811 26.53007 1873.03081 1831.83997 0.00055
1812 26.54307 1871.75692 1840.41016 0.00054
1813 26.55607 1870.17914 1789.28992 0.00056
1814 26.56907 1868.77249 1814.75989 0.00055
1815 26.58207 1867.71182 1814.75989 0.00055
1816 26.59507 1866.99306 1831.83997 0.00055
1817 26.60807 1866.41967 1789.28992 0.00056
1818 26.62107 1866.13665 1900.95984 0.00053
1819 26.63407 1866.07388 1806.25000 0.00055
1820 26.64707 1866.19698 1831.83997 0.00055
1821 26.66007 1866.47620 1814.75989 0.00055
1822 26.67307 1866.92531 1857.60986 0.00054
1823 26.68607 1867.52423 1730.55981 0.00058
1824 26.69907 1868.28244 1823.29004 0.00055
1825 26.71207 1869.27315 1874.88989 0.00053
1826 26.72507 1870.46038 1789.28992 0.00056
1827 26.73807 1871.87207 1874.88989 0.00053
1828 26.75107 1873.53276 1823.29004 0.00055
1829 26.76407 1875.56992 1814.75989 0.00055
1830 26.77707 1877.94904 1857.60986 0.00054
1831 26.79007 1880.54722 1840.41016 0.00054
1832 26.80307 1883.50821 1814.75989 0.00055
1833 26.81607 1886.99815 1789.28992 0.00056
1834 26.82907 1891.09522 1840.41016 0.00054
1835 26.84207 1895.79981 1814.75989 0.00055
1836 26.85507 1901.18230 1806.25000 0.00055
1837 26.86807 1907.48341 1857.60986 0.00054
1838 26.88107 1915.10123 1866.24011 0.00054
1839 26.89407 1923.99046 1823.29004 0.00055
1840 26.90707 1934.37004 1857.60986 0.00054
1841 26.92007 1946.56215 1849.00000 0.00054
1842 26.93307 1962.14310 1874.88989 0.00053
1843 26.94607 1981.10341 1909.69006 0.00052
1844 26.95907 2004.60032 1927.21008 0.00052
1845 26.97207 2033.44992 2007.03992 0.00050
1846 26.98507 2073.23413 2070.25000 0.00048
1847 26.99807 2127.28823 2190.23999 0.00046
1848 27.01107 2201.42043 2284.83984 0.00044
1849 27.02407 2304.32900 2460.15991 0.00041
1850 27.03707 2469.69487 2693.61011 0.00037
1851 27.05007 2757.19014 3069.16016 0.00033
1852 27.06307 3205.04340 3576.03979 0.00028
1853 27.07607 3841.64513 4199.04053 0.00024
1854 27.08907 4717.81570 4733.44043 0.00021
1855 27.10207 5636.66898 5112.25000 0.00020
1856 27.11507 6164.79707 5461.21045 0.00018
1857 27.12807 6143.54758 5550.25000 0.00018
1858 27.14107 5424.14825 5329.00000 0.00019
1859 27.15407 4817.39867 5083.69043 0.00020
1860 27.16707 4483.21598 4802.49023 0.00021
1861 27.18007 4283.38845 4435.55957 0.00023
1862 27.19307 4069.41015 4070.43994 0.00025
1863 27.20607 3620.74639 3696.63989 0.00027
1864 27.21907 3164.54757 3283.28979 0.00030
1865 27.23207 2773.37083 2862.25000 0.00035
1866 27.24507 2486.17509 2580.63989 0.00039
1867 27.25807 2310.83272 2371.69019 0.00042
1868 27.27107 2196.85283 2180.89014 0.00046
1869 27.28407 2117.13957 2106.81006 0.00047
1870 27.29707 2061.86686 2070.25000 0.00048
1871 27.31007 2024.41125 1962.48999 0.00051
1872 27.32307 1998.91494 1936.00000 0.00052
1873 27.33607 1979.84092 1918.43994 0.00052
1874 27.34907 1961.56328 1900.95984 0.00053
1875 27.36207 1944.13625 1909.69006 0.00052
1876 27.37507 1927.02239 1883.56018 0.00053
1877 27.38807 1912.75440 1849.00000 0.00054
1878 27.40107 1902.61628 1831.83997 0.00055
1879 27.41407 1894.92665 1892.25000 0.00053
1880 27.42707 1889.24064 1874.88989 0.00053
1881 27.44007 1884.56303 1849.00000 0.00054
1882 27.45307 1882.58145 1857.60986 0.00054
1883 27.46607 1886.29282 1953.64001 0.00051
1884 27.47907 1899.13161 1953.64001 0.00051
1885 27.49207 1920.56722 2052.08984 0.00049
1886 27.50507 1948.74822 2070.25000 0.00048
1887 27.51807 1979.37711 2034.00989 0.00049
1888 27.53107 1987.99670 2143.68994 0.00047
1889 27.54407 1972.52435 2116.00000 0.00047
1890 27.55707 1944.18269 2134.44019 0.00047
1891 27.57007 1919.89466 2097.63989 0.00048
1892 27.58307 1911.57649 1962.48999 0.00051
1893 27.59607 1903.90763 1971.36011 0.00051
1894 27.60907 1892.80044 1953.64001 0.00051
1895 27.62207 1875.54371 1962.48999 0.00051
1896 27.63507 1857.46635 1892.25000 0.00053
1897 27.64807 1844.01237 1780.84009 0.00056
1898 27.66107 1834.31925 1780.84009 0.00056
1899 27.67407 1827.86500 1747.23999 0.00057
1900 27.68707 1823.94155 1755.61011 0.00057
1901 27.70007 1821.37523 1722.25000 0.00058
1902 27.71307 1819.62970 1722.25000 0.00058
1903 27.72607 1818.70164 1755.61011 0.00057
1904 27.73907 1818.14443 1755.61011 0.00057
1905 27.75207 1818.36611 1681.00000 0.00059
1906 27.76507 1818.98186 1713.96008 0.00058
1907 27.77807 1820.00949 1689.20984 0.00059
1908 27.79107 1821.52241 1823.29004 0.00055
1909 27.80407 1823.48120 1780.84009 0.00056
1910 27.81707 1825.89127 1755.61011 0.00057
1911 27.83007 1828.86972 1689.20984 0.00059
1912 27.84307 1832.63910 1689.20984 0.00059
1913 27.85607 1837.15487 1831.83997 0.00055
1914 27.86907 1842.42335 1780.84009 0.00056
1915 27.88207 1848.63792 1772.40991 0.00056
1916 27.89507 1856.21087 1722.25000 0.00058
1917 27.90807 1865.32978 1789.28992 0.00056
1918 27.92107 1876.19414 1866.24011 0.00054
1919 27.93407 1889.17113 1823.29004 0.00055
1920 27.94707 1905.32568 1962.48999 0.00051
1921 27.96007 1926.16820 1953.64001 0.00051
1922 27.97307 1952.35063 1998.09009 0.00050
1923 27.98607 1985.58244 2025.00000 0.00049
1924 27.99907 2029.03923 2070.25000 0.00048
1925 28.01207 2094.45280 2227.84009 0.00045
1926 28.02507 2190.29578 2440.36011 0.00041
1927 28.03807 2334.25499 2580.63989 0.00039
1928 28.05107 2546.01135 2937.64014 0.00034
1929 28.06407 2936.04696 3192.25000 0.00031
1930 28.07707 3485.84013 3588.01025 0.00028
1931 28.09007 4132.59224 3994.23999 0.00025
1932 28.10307 4782.63990 4160.25000 0.00024
1933 28.11607 4992.48971 4290.25000 0.00023
1934 28.12907 4604.95674 4435.55957 0.00023
1935 28.14207 4116.00792 4356.00000 0.00023
1936 28.15507 3765.46944 4160.25000 0.00024
1937 28.16807 3711.82749 3918.75977 0.00026
1938 28.18107 3683.25902 3856.40991 0.00026
1939 28.19407 3547.57588 3636.08984 0.00028
1940 28.20707 3305.55686 3552.15991 0.00028
1941 28.22007 3039.76484 3398.88989 0.00029
1942 28.23307 2929.68572 3294.76025 0.00030
1943 28.24607 2950.78880 3329.29004 0.00030
1944 28.25907 3131.06641 3504.64014 0.00029
1945 28.27207 3472.84980 3806.89014 0.00026
1946 28.28507 3880.51155 4057.69019 0.00025
1947 28.29807 4302.35369 4316.48975 0.00023
1948 28.31107 4760.14733 4475.61035 0.00022
1949 28.32407 4895.10039 4475.61035 0.00022
1950 28.33707 4661.87939 4382.43945 0.00023
1951 28.35007 4156.07510 4212.01025 0.00024
1952 28.36307 3734.19340 3918.75977 0.00026
1953 28.37607 3575.97987 3660.25000 0.00027
1954 28.38907 3448.06397 3469.21021 0.00029
1955 28.40207 3291.77785 3237.61011 0.00031
1956 28.41507 3018.97792 3014.01025 0.00033
1957 28.42807 2719.23996 2756.25000 0.00036
1958 28.44107 2504.27664 2520.04004 0.00040
1959 28.45407 2342.46072 2371.69019 0.00042
1960 28.46707 2217.04274 2171.55981 0.00046
1961 28.48007 2123.45667 1998.09009 0.00050
1962 28.49307 2057.14784 1989.15991 0.00050
1963 28.50607 2022.64990 1944.80981 0.00051
1964 28.51907 2002.92763 1849.00000 0.00054
1965 28.53207 1990.43392 1806.25000 0.00055
1966 28.54507 1976.85948 1797.76013 0.00056
1967 28.55807 1952.84658 1806.25000 0.00055
1968 28.57107 1920.70334 1831.83997 0.00055
1969 28.58407 1890.70982 1789.28992 0.00056
1970 28.59707 1868.97298 1705.68994 0.00059
1971 28.61007 1859.21909 1713.96008 0.00058
1972 28.62307 1852.97875 1764.00000 0.00057
1973 28.63607 1846.71733 1814.75989 0.00055
1974 28.64907 1840.42955 1789.28992 0.00056
1975 28.66207 1837.13444 1772.40991 0.00056
1976 28.67507 1843.77335 1840.41016 0.00054
1977 28.68807 1862.47267 1900.95984 0.00053
1978 28.70107 1897.61523 1936.00000 0.00052
1979 28.71407 1956.79397 1989.15991 0.00050
1980 28.72707 2055.21973 2043.04004 0.00049
1981 28.74007 2167.00657 2061.16016 0.00049
1982 28.75307 2257.84325 2134.44019 0.00047
1983 28.76607 2289.83238 2162.25000 0.00046
1984 28.77907 2179.61645 2125.20996 0.00047
1985 28.79207 2091.91555 2088.48999 0.00048
1986 28.80507 2039.73742 2088.48999 0.00048
1987 28.81807 2027.21812 2079.35986 0.00048
1988 28.83107 2020.36284 2034.00989 0.00049
1989 28.84407 1980.00457 2016.01013 0.00050
1990 28.85707 1924.59811 1892.25000 0.00053
1991 28.87007 1866.65276 1849.00000 0.00054
1992 28.88307 1827.49409 1764.00000 0.00057
1993 28.89607 1803.89241 1747.23999 0.00057
1994 28.90907 1788.37815 1764.00000 0.00057
1995 28.92207 1778.96650 1747.23999 0.00057
1996 28.93507 1774.40542 1738.89001 0.00058
1997 28.94807 1773.60484 1713.96008 0.00058
1998 28.96107 1775.47790 1764.00000 0.00057
1999 28.97407 1780.30061 1689.20984 0.00059
2000 28.98707 1789.90554 1738.89001 0.00058
2001 29.00007 1805.15982 1747.23999 0.00057
2002 29.01307 1828.06329 1789.28992 0.00056
2003 29.02607 1861.31016 1823.29004 0.00055
2004 29.03907 1922.61725 1780.84009 0.00056
2005 29.05207 2023.03297 1874.88989 0.00053
2006 29.06507 2167.87971 2052.08984 0.00049
2007 29.07807 2357.12561 2209.00000 0.00045
2008 29.09107 2567.78656 2265.75977 0.00044
2009 29.10407 2663.40684 2371.69019 0.00042
2010 29.11707 2615.09332 2371.69019 0.00042
2011 29.13007 2453.82129 2294.41016 0.00044
2012 29.14307 2329.27008 2199.61011 0.00045
2013 29.15607 2305.68560 2218.40991 0.00045
2014 29.16907 2314.88895 2256.25000 0.00044
2015 29.18207 2329.45625 2180.89014 0.00046
2016 29.19507 2316.07425 2256.25000 0.00044
2017 29.20807 2321.66015 2294.41016 0.00044
2018 29.22107 2401.14427 2246.76025 0.00045
2019 29.23407 2525.07612 2246.76025 0.00045
2020 29.24707 2651.70274 2361.95996 0.00042
2021 29.26007 2682.46866 2284.83984 0.00044
2022 29.27307 2521.97931 2361.95996 0.00042
2023 29.28607 2362.06544 2275.29004 0.00044
2024 29.29907 2248.03232 2143.68994 0.00047
2025 29.31207 2211.04507 2106.81006 0.00047
2026 29.32507 2191.88126 2152.96021 0.00046
2027 29.33807 2134.27287 2034.00989 0.00049
2028 29.35107 2046.66823 2007.03992 0.00050
2029 29.36407 1942.46375 1936.00000 0.00052
2030 29.37707 1867.05881 1831.83997 0.00055
2031 29.39007 1813.90454 1764.00000 0.00057
2032 29.40307 1776.51484 1730.55981 0.00058
2033 29.41607 1750.73475 1697.44006 0.00059
2034 29.42907 1733.68813 1713.96008 0.00058
2035 29.44207 1721.05977 1697.44006 0.00059
2036 29.45507 1711.00585 1697.44006 0.00059
2037 29.46807 1702.98981 1681.00000 0.00059
2038 29.48107 1696.82230 1656.49011 0.00060
2039 29.49407 1691.95928 1648.35986 0.00061
2040 29.50707 1687.91443 1648.35986 0.00061
2041 29.52007 1684.57344 1747.23999 0.00057
2042 29.53307 1681.86162 1664.63989 0.00060
2043 29.54607 1679.76535 1640.25000 0.00061
2044 29.55907 1678.09171 1648.35986 0.00061
2045 29.57207 1676.79069 1664.63989 0.00060
2046 29.58507 1675.84150 1648.35986 0.00061
2047 29.59807 1675.28602 1632.16016 0.00061
2048 29.61107 1675.10921 1681.00000 0.00059
2049 29.62407 1675.26538 1689.20984 0.00059
2050 29.63707 1675.87279 1640.25000 0.00061
2051 29.65007 1676.84902 1648.35986 0.00061
2052 29.66307 1678.33343 1664.63989 0.00060
2053 29.67607 1680.31115 1689.20984 0.00059
2054 29.68907 1682.82373 1664.63989 0.00060
2055 29.70207 1685.93676 1664.63989 0.00060
2056 29.71507 1689.86412 1672.81018 0.00060
2057 29.72807 1694.78872 1640.25000 0.00061
2058 29.74107 1700.77421 1664.63989 0.00060
2059 29.75407 1708.00908 1730.55981 0.00058
2060 29.76707 1717.02805 1697.44006 0.00059
2061 29.78007 1728.92095 1672.81018 0.00060
2062 29.79307 1744.01136 1755.61011 0.00057
2063 29.80607 1763.29862 1823.29004 0.00055
2064 29.81907 1788.15523 1823.29004 0.00055
2065 29.83207 1826.32798 1883.56018 0.00053
2066 29.84507 1882.39842 1989.15991 0.00050
2067 29.85807 1966.98878 2143.68994 0.00047
2068 29.87107 2091.24086 2284.83984 0.00044
2069 29.88407 2306.87875 2440.36011 0.00041
2070 29.89707 2609.39996 2693.61011 0.00037
2071 29.91007 2949.42404 2883.69019 0.00035
2072 29.92307 3266.58479 2970.25000 0.00034
2073 29.93607 3364.25598 3003.03979 0.00033
2074 29.94907 3163.56084 3025.00000 0.00033
2075 29.96207 2913.94226 2992.09009 0.00033
2076 29.97507 2713.58855 2872.95972 0.00035
2077 29.98807 2647.29038 2735.29004 0.00037
2078 30.00107 2622.88489 2672.89014 0.00037
2079 30.01407 2553.47053 2590.81006 0.00039
2080 30.02707 2433.40580 2401.00000 0.00042
2081 30.04007 2272.85445 2294.41016 0.00044
2082 30.05307 2151.87690 2171.55981 0.00046
2083 30.06607 2072.80234 2134.44019 0.00047
2084 30.07907 2032.16697 2152.96021 0.00046
2085 30.09207 2028.61782 2106.81006 0.00047
2086 30.10507 2073.13955 2218.40991 0.00045
2087 30.11807 2167.35716 2440.36011 0.00041
2088 30.13107 2325.56026 2530.08984 0.00040
2089 30.14407 2568.81104 2840.88989 0.00035
2090 30.15707 2944.02761 3124.81006 0.00032
2091 30.17007 3337.46416 3306.25000 0.00030
2092 30.18307 3641.32080 3552.15991 0.00028
2093 30.19607 3752.07226 3588.01025 0.00028
2094 30.20907 3495.36231 3576.03979 0.00028
2095 30.22207 3278.22646 3516.48999 0.00028
2096 30.23507 3192.59891 3588.01025 0.00028
2097 30.24807 3260.03156 3504.64014 0.00029
2098 30.26107 3405.09917 3422.25000 0.00029
2099 30.27407 3484.41460 3457.43994 0.00029
2100 30.28707 3387.22281 3410.56006 0.00029
2101 30.30007 3139.78613 3058.08984 0.00033
2102 30.31307 2861.26262 2948.48999 0.00034
2103 30.32607 2649.03067 2798.41016 0.00036
2104 30.33907 2562.53627 2693.61011 0.00037
2105 30.35207 2533.05665 2601.00000 0.00038
2106 30.36507 2540.87925 2704.00000 0.00037
2107 30.37807 2591.39820 2601.00000 0.00038
2108 30.39107 2688.62103 2862.25000 0.00035
2109 30.40407 2884.61337 3058.08984 0.00033
2110 30.41707 3194.85046 3340.83984 0.00030
2111 30.43007 3532.72604 3469.21021 0.00029
2112 30.44307 3701.69666 3636.08984 0.00028
2113 30.45607 3643.51695 3528.36011 0.00028
2114 30.46907 3329.61795 3445.69019 0.00029
2115 30.48207 3030.13293 3294.76025 0.00030
2116 30.49507 2864.31585 3058.08984 0.00033
2117 30.50807 2776.50748 2959.36011 0.00034
2118 30.52107 2717.88623 2756.25000 0.00036
2119 30.53407 2586.99928 2560.35986 0.00039
2120 30.54707 2397.47207 2430.48999 0.00041
2121 30.56007 2207.17758 2237.29004 0.00045
2122 30.57307 2041.96376 2007.03992 0.00050
2123 30.58607 1924.51378 1953.64001 0.00051
2124 30.59907 1846.28574 1755.61011 0.00057
2125 30.61207 1789.35575 1705.68994 0.00059
2126 30.62507 1748.37481 1722.25000 0.00058
2127 30.63807 1718.98762 1730.55981 0.00058
2128 30.65107 1698.13747 1713.96008 0.00058
2129 30.66407 1681.27431 1681.00000 0.00059
2130 30.67707 1667.50204 1681.00000 0.00059
2131 30.69007 1656.24968 1656.49011 0.00060
2132 30.70307 1647.45932 1689.20984 0.00059
2133 30.71607 1640.17411 1681.00000 0.00059
2134 30.72907 1633.93575 1689.20984 0.00059
2135 30.74207 1628.96782 1697.44006 0.00059
2136 30.75507 1625.13758 1664.63989 0.00060
2137 30.76807 1622.22340 1689.20984 0.00059
2138 30.78107 1620.09170 1681.00000 0.00059
2139 30.79407 1618.90943 1624.08997 0.00062
2140 30.80707 1618.69438 1640.25000 0.00061
2141 30.82007 1619.48115 1697.44006 0.00059
2142 30.83307 1621.33047 1664.63989 0.00060
2143 30.84607 1625.09872 1656.49011 0.00060
2144 30.85907 1631.27779 1681.00000 0.00059
2145 30.87207 1640.82583 1697.44006 0.00059
2146 30.88507 1654.85672 1632.16016 0.00061
2147 30.89807 1678.74281 1697.44006 0.00059
2148 30.91107 1716.56094 1705.68994 0.00059
2149 30.92407 1767.23629 1764.00000 0.00057
2150 30.93707 1828.45753 1797.76013 0.00056
2151 30.95007 1890.58010 1823.29004 0.00055
2152 30.96307 1920.54291 1806.25000 0.00055
2153 30.97607 1918.45496 1849.00000 0.00054
2154 30.98907 1896.51199 1857.60986 0.00054
2155 31.00207 1879.84067 1866.24011 0.00054
2156 31.01507 1902.36648 1909.69006 0.00052
2157 31.02807 1956.80397 2052.08984 0.00049
2158 31.04107 2043.88790 2162.25000 0.00046
2159 31.05407 2163.18502 2304.00000 0.00043
2160 31.06707 2327.40851 2450.25000 0.00041
2161 31.08007 2491.35536 2601.00000 0.00038
2162 31.09307 2597.46031 2756.25000 0.00036
2163 31.10607 2608.41515 2724.84009 0.00037
2164 31.11907 2464.83620 2601.00000 0.00038
2165 31.13207 2320.91453 2510.00977 0.00040
2166 31.14507 2217.45047 2440.36011 0.00041
2167 31.15807 2162.65322 2430.48999 0.00041
2168 31.17107 2137.65371 2332.88989 0.00043
2169 31.18407 2086.35915 2218.40991 0.00045
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4034 55.42907 1383.43556 1391.28992 0.00072
4035 55.44207 1407.06930 1474.56006 0.00068
4036 55.45507 1425.06280 1436.41016 0.00070
4037 55.46807 1437.18804 1383.84009 0.00072
4038 55.48107 1443.44609 1466.88989 0.00068
4039 55.49407 1443.15751 1376.40991 0.00073
4040 55.50707 1435.92415 1361.61011 0.00073
4041 55.52007 1425.16482 1391.28992 0.00072
4042 55.53307 1411.30748 1398.76013 0.00071
4043 55.54607 1395.36792 1428.83997 0.00070
4044 55.55907 1378.97336 1361.61011 0.00073
4045 55.57207 1363.11835 1339.55994 0.00075
4046 55.58507 1347.92404 1332.25000 0.00075
4047 55.59807 1334.04912 1332.25000 0.00075
4048 55.61107 1321.81665 1296.00000 0.00077
4049 55.62407 1310.83560 1317.68994 0.00076
4050 55.63707 1300.90819 1310.44006 0.00076
4051 55.65007 1291.82820 1281.63989 0.00078
4052 55.66307 1282.77635 1281.63989 0.00078
4053 55.67607 1273.65106 1260.25000 0.00079
4054 55.68907 1264.11070 1232.00989 0.00081
4055 55.70207 1253.72511 1274.49011 0.00078
4056 55.71507 1241.68364 1204.09009 0.00083
4057 55.72807 1229.30147 1204.09009 0.00083
4058 55.74107 1216.36130 1176.48999 0.00085
4059 55.75407 1203.51556 1142.43994 0.00088
4060 55.76707 1191.12596 1142.43994 0.00088
4061 55.78007 1180.48072 1082.41016 0.00092
4062 55.79307 1171.27895 1122.25000 0.00089
4063 55.80607 1164.03748 1156.00000 0.00087
4064 55.81907 1158.85786 1128.95984 0.00089
4065 55.83207 1155.73862 1142.43994 0.00088
4066 55.84507 1153.99300 1128.95984 0.00089
4067 55.85807 1153.22261 1089.00000 0.00092
4068 55.87107 1153.12296 1142.43994 0.00088
4069 55.88407 1152.48807 1149.21008 0.00087
4070 55.89707 1150.84413 1169.64001 0.00085
4071 55.91007 1148.18066 1183.36011 0.00085
4072 55.92307 1144.62382 1128.95984 0.00089
4073 55.93607 1139.67012 1115.56006 0.00090
4074 55.94907 1134.03677 1122.25000 0.00089
4075 55.96207 1128.17266 1128.95984 0.00089
4076 55.97507 1122.06632 1122.25000 0.00089
4077 55.98807 1115.62396 1043.28992 0.00096
4078 56.00107 1109.00531 992.25000 0.00101
4079 56.01407 1102.03936 1075.83997 0.00093
4080 56.02707 1094.57861 1095.60986 0.00091
4081 56.04007 1086.51631 1036.84009 0.00096
4082 56.05307 1078.32461 1036.84009 0.00096
4083 56.06607 1070.07010 1030.40991 0.00097
4084 56.07907 1061.85854 1011.23993 0.00099
4085 56.09207 1053.88150 985.95996 0.00101
4086 56.10507 1046.25199 961.00000 0.00104
4087 56.11807 1039.01395 992.25000 0.00101
4088 56.13107 1032.15362 992.25000 0.00101
4089 56.14407 1025.70972 967.21002 0.00103
4090 56.15707 1019.68894 948.63995 0.00105
4091 56.17007 1014.02212 961.00000 0.00104
4092 56.18307 1008.75942 973.44006 0.00103
4093 56.19607 1003.92486 973.44006 0.00103
4094 56.20907 999.71109 992.25000 0.00101
4095 56.22207 996.02485 985.95996 0.00101
4096 56.23507 992.87776 948.63995 0.00105
4097 56.24807 990.30175 936.36005 0.00107
4098 56.26107 988.56691 954.81000 0.00105
4099 56.27407 987.58164 967.21002 0.00103
4100 56.28707 987.37131 954.81000 0.00105
4101 56.30007 988.08441 942.49005 0.00106
4102 56.31307 990.08993 961.00000 0.00104
4103 56.32607 993.36854 985.95996 0.00101
4104 56.33907 997.93601 961.00000 0.00104
4105 56.35207 1003.88436 918.08997 0.00109
4106 56.36507 1011.54829 979.68994 0.00102
4107 56.37807 1020.70583 1011.23993 0.00099
4108 56.39107 1031.22352 973.44006 0.00103
4109 56.40407 1043.04273 948.63995 0.00105
4110 56.41707 1056.16180 1036.84009 0.00096
4111 56.43007 1069.88102 1043.28992 0.00096
4112 56.44307 1084.11334 1024.00000 0.00098
4113 56.45607 1098.89593 1062.75989 0.00094
4114 56.46907 1113.73651 1082.41016 0.00092
4115 56.48207 1127.80466 1149.21008 0.00087
4116 56.49507 1141.23631 1135.69006 0.00088
4117 56.50807 1154.08665 1122.25000 0.00089
4118 56.52107 1165.31072 1190.25000 0.00084
4119 56.53407 1174.15847 1260.25000 0.00079
4120 56.54707 1181.45252 1239.04004 0.00081
4121 56.56007 1186.79059 1274.49011 0.00078
4122 56.57307 1189.77541 1281.63989 0.00078
4123 56.58607 1190.47747 1332.25000 0.00075
4124 56.59907 1189.18906 1324.96008 0.00075
4125 56.61207 1184.77956 1232.00989 0.00081
4126 56.62507 1177.77926 1218.01013 0.00082
4127 56.63807 1168.94862 1225.00000 0.00082
4128 56.65107 1158.50466 1260.25000 0.00079
4129 56.66407 1146.67388 1225.00000 0.00082
4130 56.67707 1134.42633 1197.15991 0.00084
4131 56.69007 1122.25758 1190.25000 0.00084
4132 56.70307 1110.42826 1162.80994 0.00086
4133 56.71607 1099.23452 1169.64001 0.00085
4134 56.72907 1088.89910 1149.21008 0.00087
4135 56.74207 1079.50697 1062.75989 0.00094
4136 56.75507 1071.09227 1075.83997 0.00093
4137 56.76807 1063.61385 1036.84009 0.00096
4138 56.78107 1057.17163 1089.00000 0.00092
4139 56.79407 1051.89854 1082.41016 0.00092
4140 56.80707 1047.91042 1036.84009 0.00096
4141 56.82007 1045.07537 1062.75989 0.00094
4142 56.83307 1043.52493 1069.29004 0.00094
4143 56.84607 1043.20041 1049.76013 0.00095
4144 56.85907 1044.07995 1056.25000 0.00095
4145 56.87207 1045.68297 1024.00000 0.00098
4146 56.88507 1047.81980 1024.00000 0.00098
4147 56.89807 1049.91990 1011.23993 0.00099
4148 56.91107 1051.41628 1056.25000 0.00095
4149 56.92407 1052.04680 1011.23993 0.00099
4150 56.93707 1051.74863 998.56000 0.00100
4151 56.95007 1050.30882 985.95996 0.00101
4152 56.96307 1047.80299 1004.89008 0.00100
4153 56.97607 1044.46571 1004.89008 0.00100
4154 56.98907 1040.67425 992.25000 0.00101
4155 57.00207 1036.57495 985.95996 0.00101
4156 57.01507 1032.21604 985.95996 0.00101
4157 57.02807 1027.41940 1004.89008 0.00100
4158 57.04107 1022.48383 992.25000 0.00101
4159 57.05407 1017.58657 961.00000 0.00104
4160 57.06707 1012.69974 1004.89008 0.00100
4161 57.08007 1007.83564 1056.25000 0.00095
4162 57.09307 1003.15298 1004.89008 0.00100
4163 57.10607 998.83959 992.25000 0.00101
4164 57.11907 994.88251 985.95996 0.00101
4165 57.13207 991.32765 961.00000 0.00104
4166 57.14507 988.23532 961.00000 0.00104
4167 57.15807 985.57798 954.81000 0.00105
4168 57.17107 983.26745 967.21002 0.00103
4169 57.18407 981.30858 961.00000 0.00104
4170 57.19707 979.67453 936.36005 0.00107
4171 57.21007 978.23868 924.15997 0.00108
4172 57.22307 976.84838 930.25000 0.00107
4173 57.23607 975.82230 954.81000 0.00105
4174 57.24907 975.33629 967.21002 0.00103
4175 57.26207 975.44900 967.21002 0.00103
4176 57.27507 976.24420 973.44006 0.00103
4177 57.28807 978.16337 961.00000 0.00104
4178 57.30107 981.39036 948.63995 0.00105
4179 57.31407 985.81902 954.81000 0.00105
4180 57.32707 991.39565 967.21002 0.00103
4181 57.34007 998.10564 967.21002 0.00103
4182 57.35307 1005.75704 998.56000 0.00100
4183 57.36607 1013.90685 1049.76013 0.00095
4184 57.37907 1022.20300 1062.75989 0.00094
4185 57.39207 1030.01153 1036.84009 0.00096
4186 57.40507 1036.72904 1017.60999 0.00098
4187 57.41807 1041.84716 1004.89008 0.00100
4188 57.43107 1045.21473 1024.00000 0.00098
4189 57.44407 1046.56322 1036.84009 0.00096
4190 57.45707 1045.55080 1017.60999 0.00098
4191 57.47007 1042.59488 1004.89008 0.00100
4192 57.48307 1038.44795 992.25000 0.00101
4193 57.49607 1033.39736 992.25000 0.00101
4194 57.50907 1027.75525 998.56000 0.00100
4195 57.52207 1021.95067 998.56000 0.00100
4196 57.53507 1016.28983 973.44006 0.00103
4197 57.54807 1010.70515 998.56000 0.00100
4198 57.56107 1005.42867 967.21002 0.00103
4199 57.57407 1000.45759 936.36005 0.00107
4200 57.58707 995.78032 948.63995 0.00105
4201 57.60007 991.36223 924.15997 0.00108
4202 57.61307 987.38831 918.08997 0.00109
4203 57.62607 983.81286 954.81000 0.00105
4204 57.63907 980.68628 992.25000 0.00101
4205 57.65207 978.01130 961.00000 0.00104
4206 57.66507 975.79449 954.81000 0.00105
4207 57.67807 973.93513 992.25000 0.00101
4208 57.69107 972.33329 992.25000 0.00101
4209 57.70407 970.80284 985.95996 0.00101
4210 57.71707 969.08838 948.63995 0.00105
4211 57.73007 967.05515 992.25000 0.00101
4212 57.74307 964.71087 979.68994 0.00102
4213 57.75607 962.00912 961.00000 0.00104
4214 57.76907 959.04174 936.36005 0.00107
4215 57.78207 956.08065 942.49005 0.00106
4216 57.79507 953.40205 954.81000 0.00105
4217 57.80807 951.17374 961.00000 0.00104
4218 57.82107 949.53232 961.00000 0.00104
4219 57.83407 948.59095 973.44006 0.00103
4220 57.84707 948.38058 992.25000 0.00101
4221 57.86007 948.89392 1056.25000 0.00095
4222 57.87307 950.01919 961.00000 0.00104
4223 57.88607 951.63502 942.49005 0.00106
4224 57.89907 953.63107 973.44006 0.00103
4225 57.91207 955.99815 961.00000 0.00104
4226 57.92507 958.40593 985.95996 0.00101
4227 57.93807 960.91562 961.00000 0.00104
4228 57.95107 963.60906 942.49005 0.00106
4229 57.96407 966.73634 961.00000 0.00104
4230 57.97707 970.51517 985.95996 0.00101
4231 57.99007 975.21105 985.95996 0.00101
4232 58.00307 981.35448 985.95996 0.00101
4233 58.01607 989.28125 998.56000 0.00100
4234 58.02907 999.40710 985.95996 0.00101
4235 58.04207 1011.61191 1024.00000 0.00098
4236 58.05507 1026.13340 1030.40991 0.00097
4237 58.06807 1042.98552 1102.23999 0.00091
4238 58.08107 1061.92593 1075.83997 0.00093
4239 58.09407 1082.21478 1156.00000 0.00087
4240 58.10707 1103.45711 1156.00000 0.00087
4241 58.12007 1125.18692 1197.15991 0.00084
4242 58.13307 1145.78439 1190.25000 0.00084
4243 58.14607 1164.05342 1232.00989 0.00081
4244 58.15907 1179.73052 1267.35986 0.00079
4245 58.17207 1191.65229 1169.64001 0.00085
4246 58.18507 1198.82448 1253.16016 0.00080
4247 58.19807 1201.34323 1239.04004 0.00081
4248 58.21107 1200.19144 1253.16016 0.00080
4249 58.22407 1194.77564 1218.01013 0.00082
4250 58.23707 1186.38074 1225.00000 0.00082
4251 58.25007 1176.22807 1183.36011 0.00085
4252 58.26307 1165.07291 1218.01013 0.00082
4253 58.27607 1153.31628 1218.01013 0.00082
4254 58.28907 1141.68161 1176.48999 0.00085
4255 58.30207 1130.65262 1190.25000 0.00084
4256 58.31507 1120.23828 1239.04004 0.00081
4257 58.32807 1110.58686 1156.00000 0.00087
4258 58.34107 1101.81651 1169.64001 0.00085
4259 58.35407 1093.69872 1197.15991 0.00084
4260 58.36707 1086.19484 1183.36011 0.00085
4261 58.38007 1079.35372 1115.56006 0.00090
4262 58.39307 1073.20096 1135.69006 0.00088
4263 58.40607 1067.56698 1156.00000 0.00087
4264 58.41907 1062.44317 1135.69006 0.00088
4265 58.43207 1058.01130 1102.23999 0.00091
4266 58.44507 1054.16360 1108.88989 0.00090
4267 58.45807 1050.83892 1095.60986 0.00091
4268 58.47107 1048.32013 1069.29004 0.00094
4269 58.48407 1046.75231 1049.76013 0.00095
4270 58.49707 1046.10723 1049.76013 0.00095
4271 58.51007 1046.48535 1049.76013 0.00095
4272 58.52307 1048.13111 1056.25000 0.00095
4273 58.53607 1051.08713 1069.29004 0.00094
4274 58.54907 1054.72051 1049.76013 0.00095
4275 58.56207 1058.92299 1082.41016 0.00092
4276 58.57507 1063.47422 1089.00000 0.00092
4277 58.58807 1068.18201 1062.75989 0.00094
4278 58.60107 1072.26872 1056.25000 0.00095
4279 58.61407 1076.03880 1049.76013 0.00095
4280 58.62707 1079.56892 1075.83997 0.00093
4281 58.64007 1082.58157 1102.23999 0.00091
4282 58.65307 1085.15281 1108.88989 0.00090
4283 58.66607 1087.20644 1108.88989 0.00090
4284 58.67907 1088.58126 1122.25000 0.00089
4285 58.69207 1088.67180 1122.25000 0.00089
4286 58.70507 1087.92328 1122.25000 0.00089
4287 58.71807 1086.04325 1128.95984 0.00089
4288 58.73107 1083.07247 1115.56006 0.00090
4289 58.74407 1078.97672 1108.88989 0.00090
4290 58.75707 1073.75505 1115.56006 0.00090
4291 58.77007 1067.01476 1115.56006 0.00090
4292 58.78307 1059.27362 1062.75989 0.00094
4293 58.79607 1050.72660 1089.00000 0.00092
4294 58.80907 1041.47830 1075.83997 0.00093
4295 58.82207 1031.59287 1036.84009 0.00096
4296 58.83507 1021.77883 1011.23993 0.00099
4297 58.84807 1012.15569 1017.60999 0.00098
4298 58.86107 1002.86357 1004.89008 0.00100
4299 58.87407 994.15055 1017.60999 0.00098
4300 58.88707 986.05729 992.25000 0.00101
4301 58.90007 978.57659 998.56000 0.00100
4302 58.91307 971.72822 998.56000 0.00100
4303 58.92607 965.55954 1011.23993 0.00099
4304 58.93907 959.95106 973.44006 0.00103
4305 58.95207 954.83161 967.21002 0.00103
4306 58.96507 950.14887 973.44006 0.00103
4307 58.97807 946.03921 973.44006 0.00103
4308 58.99107 942.48065 985.95996 0.00101
4309 59.00407 939.49981 918.08997 0.00109
4310 59.01707 937.21816 967.21002 0.00103
4311 59.03007 935.85463 954.81000 0.00105
4312 59.04307 935.42687 918.08997 0.00109
4313 59.05607 936.02666 954.81000 0.00105
4314 59.06907 937.68495 967.21002 0.00103
4315 59.08207 940.47766 992.25000 0.00101
4316 59.09507 944.31133 973.44006 0.00103
4317 59.10807 949.27562 973.44006 0.00103
4318 59.12107 955.26558 967.21002 0.00103
4319 59.13407 962.32955 979.68994 0.00102
4320 59.14707 970.41673 961.00000 0.00104
4321 59.16007 979.59816 948.63995 0.00105
4322 59.17307 989.72388 998.56000 0.00100
4323 59.18607 1000.75050 1049.76013 0.00095
4324 59.19907 1012.37941 1030.40991 0.00097
4325 59.21207 1024.20093 1062.75989 0.00094
4326 59.22507 1035.77240 1062.75989 0.00094
4327 59.23807 1046.54177 1095.60986 0.00091
4328 59.25107 1055.43463 1122.25000 0.00089
4329 59.26407 1062.35962 1089.00000 0.00092
4330 59.27707 1067.09026 1102.23999 0.00091
4331 59.29007 1069.57974 1069.29004 0.00094
4332 59.30307 1069.81644 1095.60986 0.00091
4333 59.31607 1069.00240 1062.75989 0.00094
4334 59.32907 1067.70497 1115.56006 0.00090
4335 59.34207 1066.44970 1102.23999 0.00091
4336 59.35507 1065.95485 1102.23999 0.00091
4337 59.36807 1066.69786 1089.00000 0.00092
4338 59.38107 1068.79115 1036.84009 0.00096
4339 59.39407 1072.27124 1075.83997 0.00093
4340 59.40707 1077.37749 1062.75989 0.00094
4341 59.42007 1084.08651 1115.56006 0.00090
4342 59.43307 1091.82408 1095.60986 0.00091
4343 59.44607 1100.49710 1115.56006 0.00090
4344 59.45907 1110.01219 1149.21008 0.00087
4345 59.47207 1120.34812 1190.25000 0.00084
4346 59.48507 1130.56429 1232.00989 0.00081
4347 59.49807 1140.85269 1183.36011 0.00085
4348 59.51107 1151.08843 1190.25000 0.00084
4349 59.52407 1160.54761 1183.36011 0.00085
4350 59.53707 1168.80687 1197.15991 0.00084
4351 59.55007 1175.72940 1149.21008 0.00087
4352 59.56307 1181.05928 1218.01013 0.00082
4353 59.57607 1184.02865 1232.00989 0.00081
4354 59.58907 1184.09938 1197.15991 0.00084
4355 59.60207 1181.90766 1204.09009 0.00083
4356 59.61507 1177.49130 1197.15991 0.00084
4357 59.62807 1170.90153 1176.48999 0.00085
4358 59.64107 1162.19743 1183.36011 0.00085
4359 59.65407 1152.37325 1156.00000 0.00087
4360 59.66707 1141.68241 1128.95984 0.00089
4361 59.68007 1130.33368 1095.60986 0.00091
4362 59.69307 1118.88223 1095.60986 0.00091
4363 59.70607 1107.61782 1089.00000 0.00092
4364 59.71907 1096.60146 1024.00000 0.00098
4365 59.73207 1085.95477 1043.28992 0.00096
4366 59.74507 1075.80171 1049.76013 0.00095
4367 59.75807 1066.10571 1056.25000 0.00095
4368 59.77107 1056.82725 1036.84009 0.00096
4369 59.78407 1048.04008 1024.00000 0.00098
4370 59.79707 1039.74760 979.68994 0.00102
4371 59.81007 1031.97801 967.21002 0.00103
4372 59.82307 1024.75035 985.95996 0.00101
4373 59.83607 1018.13811 948.63995 0.00105
4374 59.84907 1012.19499 973.44006 0.00103
4375 59.86207 1006.99585 954.81000 0.00105
4376 59.87507 1002.58551 906.01001 0.00110
4377 59.88807 998.94866 894.00995 0.00112
4378 59.90107 996.14624 906.01001 0.00110
4379 59.91407 994.13445 942.49005 0.00106
4380 59.92707 992.97002 942.49005 0.00106
4381 59.94007 992.55549 900.00000 0.00111
4382 59.95307 992.89388 906.01001 0.00110
4383 59.96607 993.93741 912.04004 0.00110

#==============================================================================
# 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
;
_vrf_GEOM001_I                   
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Topas is used for Rietveld refinement. 
The list of bonds generated by Topas is not suitable for checkcif
;
_vrf_GEOM003_I                   
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Topas is used for Rietveld refinement. 
The list of bonds generated by Topas is not suitable for checkcif
;
_vrf_GEOM006_I                   
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Topas is used for Rietveld refinement. 
The list of angles generated by Topas is not suitable for checkcif
;
_vrf_GEOM007_I                   
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Topas is used for Rietveld refinement. 
The list of angles generated by Topas is not suitable for checkcif
;
# end Validation Reply Form
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
####################################################################### 
# 
# 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_Piperazine_melatonin
_database_code_depnum_ccdc_archive 'CCDC 1900949'
loop_
_audit_author_name
_audit_author_address
'Oleksii Shemchuk'
;University of Bologna
Italy
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;



#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C30 H42 N6 O4'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C30 H42 N6 O4'
_chemical_formula_weight         550.69
_cell_formula_units_Z            2
_pd_char_colour                  white
_exptl_crystal_density_diffrn    1.210
_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     1.5418
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0358
_pd_proc_ls_prof_wR_factor       0.0453
_pd_proc_ls_prof_wR_expected     0.0118
_refine_ls_R_I_factor            0.0115
_refine_ls_goodness_of_fit_all   3.84067
_refine_ls_shift/su_max          0.0138088926
_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                   17.0500(7)
_cell_length_b                   9.8304(4)
_cell_length_c                   9.3339(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.097(2)
_cell_angle_gamma                90
_cell_volume                     1510.44(10)
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y, -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
C1M C 4 0.0912(2) 0.3340(6) 0.1163(4) 1 3.63976
C2M C 4 0.2835(2) 0.1944(4) 0.1252(4) 1 3.63976
C3M C 4 0.2087(7) 0.8267(4) -0.0063(8) 1 3.63976
C4M C 4 -0.0034(3) 0.4295(9) 0.2449(6) 1 3.63976
C5M C 4 -0.0703(3) 0.4036(11) 0.3173(8) 1 3.63976
C6M C 4 0.1739(2) 0.3156(4) 0.2207(3) 1 3.63976
C7M C 4 0.24071(19) 0.3057(3) 0.1451(3) 1 3.63976
C8M C 4 0.2713(2) 0.4155(4) 0.0763(3) 1 3.63976
C9M C 4 0.2512(4) 0.5543(4) 0.0596(5) 1 3.63976
C10M C 4 0.2913(4) 0.6345(4) -0.0181(5) 1 3.63976
C11M C 4 0.3515(4) 0.5802(5) -0.0783(5) 1 3.63976
C12M C 4 0.3730(3) 0.4458(6) -0.0632(5) 1 3.63976
C13M C 4 0.3322(2) 0.3640(5) 0.0155(4) 1 3.63976
H1M H 4 0.0101(2) 0.2323(9) 0.2112(5) 1 4.367712
H2M H 4 0.3704(3) 0.1694(6) 0.0152(5) 1 4.367712
H3M H 4 0.2829(3) 0.0938(4) 0.1654(4) 1 4.367712
H4M H 4 0.2157(7) 0.8133(4) 0.1122(8) 1 4.367712
H5M H 4 0.2041(8) 0.9347(4) -0.0331(9) 1 4.367712
H6M H 4 0.1538(6) 0.7749(5) -0.0681(7) 1 4.367712
H7M H 4 -0.0769(3) 0.2969(11) 0.3422(7) 1 4.367712
H8M H 4 -0.1262(3) 0.4344(13) 0.2430(9) 1 4.367712
H9M H 4 -0.0597(4) 0.4521(11) 0.4206(8) 1 4.367712
H10M H 4 0.0797(2) 0.2594(7) 0.0261(4) 1 4.367712
H11M H 4 0.0842(3) 0.4352(7) 0.0650(5) 1 4.367712
H12M H 4 0.1837(3) 0.3976(4) 0.2987(4) 1 4.367712
H13M H 4 0.1734(2) 0.2281(4) 0.2849(4) 1 4.367712
H14M H 4 0.2066(4) 0.5970(4) 0.1054(5) 1 4.367712
H15M H 4 0.3817(5) 0.6469(6) -0.1337(6) 1 4.367712
H16M H 4 0.4204(3) 0.4063(7) -0.1080(5) 1 4.367712
N1M N 4 0.0283(2) 0.3222(8) 0.1943(5) 1 3.63976
N2M N 4 0.3395(2) 0.2286(5) 0.0496(4) 1 3.63976
O1M O 4 0.2766(6) 0.7713(4) -0.0450(7) 1 3.63976
O2M O 4 0.0215(4) 0.5456(8) 0.2313(7) 1 3.63976
CD C 4 0.5296(12) 0.495(4) 0.667(3) 1 5.61787
H1 H 4 0.560(2) 0.546(3) 0.758(3) 1 6.741444
H9 H 4 0.520(2) 0.386(4) 0.693(3) 1 6.741444
H12 H 4 0.6318(10) 0.455(3) 0.592(2) 1 6.741444
N1 N 4 0.5784(6) 0.4935(15) 0.5593(19) 1 5.61787
C2B C 4 0.5358(19) 0.416(3) 0.429(2) 1 5.61787
H10B H 4 0.569(2) 0.422(3) 0.349(2) 1 6.741444
H11B H 4 0.526(4) 0.313(3) 0.472(3) 1 6.741444


#==============================================================================
# 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 3.00700 7897.54212 7344.48926 0.00014
2 3.02000 7861.64234 7259.03955 0.00014
3 3.03300 7826.17390 7361.64063 0.00014
4 3.04600 7791.13274 7430.43945 0.00013
5 3.05900 7756.51485 7293.16016 0.00014
6 3.07200 7722.31624 7361.64063 0.00014
7 3.08500 7688.53295 7378.81006 0.00014
8 3.09800 7655.16104 7327.35986 0.00014
9 3.11100 7622.19661 7276.09033 0.00014
10 3.12400 7589.63578 7072.80957 0.00014
11 3.13700 7557.47469 7089.63965 0.00014
12 3.15000 7525.70952 7056.00000 0.00014
13 3.16300 7494.33647 7174.08936 0.00014
14 3.17600 7463.35176 7106.49072 0.00014
15 3.18900 7432.75165 7123.36035 0.00014
16 3.20200 7402.53242 7106.49072 0.00014
17 3.21500 7372.69037 7140.25000 0.00014
18 3.22800 7343.22184 6988.95996 0.00014
19 3.24100 7314.12318 7039.21045 0.00014
20 3.25400 7285.39078 7022.44043 0.00014
21 3.26700 7257.02105 7039.21045 0.00014
22 3.28000 7229.01042 6938.89063 0.00014
23 3.29300 7201.35534 6889.00000 0.00015
24 3.30600 7174.05231 6955.56006 0.00014
25 3.31900 7147.09784 6938.89063 0.00014
26 3.33200 7120.48845 6938.89063 0.00014
27 3.34500 7094.22072 6889.00000 0.00015
28 3.35800 7068.29122 6972.25000 0.00014
29 3.37100 7042.69656 6938.89063 0.00014
30 3.38400 7017.43338 6905.60986 0.00014
31 3.39700 6992.49833 6789.76025 0.00015
32 3.41000 6967.88810 6822.75977 0.00015
33 3.42300 6943.59939 6756.83936 0.00015
34 3.43600 6919.62894 6756.83936 0.00015
35 3.44900 6895.97349 6773.29053 0.00015
36 3.46200 6872.62982 6740.40967 0.00015
37 3.47500 6849.59474 6724.00000 0.00015
38 3.48800 6826.86506 6773.29053 0.00015
39 3.50100 6804.43764 6855.84033 0.00015
40 3.51400 6782.30935 6822.75977 0.00015
41 3.52700 6760.47708 6855.84033 0.00015
42 3.54000 6738.93775 6855.84033 0.00015
43 3.55300 6717.68830 6773.29053 0.00015
44 3.56600 6696.72569 6740.40967 0.00015
45 3.57900 6676.04691 6724.00000 0.00015
46 3.59200 6655.64897 6691.24072 0.00015
47 3.60500 6635.52892 6691.24072 0.00015
48 3.61800 6615.68380 6724.00000 0.00015
49 3.63100 6596.11071 6658.55957 0.00015
50 3.64400 6576.80677 6625.96045 0.00015
51 3.65700 6557.76911 6674.88965 0.00015
52 3.67000 6538.99490 6658.55957 0.00015
53 3.68300 6520.48129 6740.40967 0.00015
54 3.69600 6502.22547 6691.24072 0.00015
55 3.70900 6484.22467 6609.69043 0.00015
56 3.72200 6466.47617 6674.88965 0.00015
57 3.73500 6448.97718 6561.00000 0.00015
58 3.74800 6431.72499 6464.16016 0.00015
59 3.76100 6414.71691 6512.48975 0.00015
60 3.77400 6397.95037 6561.00000 0.00015
61 3.78700 6381.42268 6528.64063 0.00015
62 3.80000 6365.13122 6464.16016 0.00015
63 3.81300 6349.07340 6480.25000 0.00015
64 3.82600 6333.24686 6464.16016 0.00015
65 3.83900 6317.64900 6448.09033 0.00016
66 3.85200 6302.27736 6448.09033 0.00016
67 3.86500 6287.12952 6464.16016 0.00015
68 3.87800 6272.20341 6336.15967 0.00016
69 3.89100 6257.49669 6416.00977 0.00016
70 3.90400 6243.00659 6416.00977 0.00016
71 3.91700 6228.73021 6448.09033 0.00016
72 3.93000 6214.66420 6432.03955 0.00016
73 3.94300 6200.80270 6432.03955 0.00016
74 3.95600 6187.14513 6288.49072 0.00016
75 3.96900 6173.68963 6368.04053 0.00016
76 3.98200 6160.43428 6320.25000 0.00016
77 3.99500 6147.37715 6352.08936 0.00016
78 4.00800 6134.51620 6432.03955 0.00016
79 4.02100 6121.84918 6384.01025 0.00016
80 4.03400 6109.37384 6225.21045 0.00016
81 4.04700 6097.08801 6272.63965 0.00016
82 4.06000 6084.98941 6193.68945 0.00016
83 4.07300 6073.07581 6384.01025 0.00016
84 4.08600 6061.34500 6241.00000 0.00016
85 4.09900 6049.79482 6177.95996 0.00016
86 4.11200 6038.42312 6241.00000 0.00016
87 4.12500 6027.22770 6288.49072 0.00016
88 4.13800 6016.20642 6256.80957 0.00016
89 4.15100 6005.35721 6193.68945 0.00016
90 4.16400 5994.67803 6272.63965 0.00016
91 4.17700 5984.16675 6193.68945 0.00016
92 4.19000 5973.82132 6130.89063 0.00016
93 4.20300 5963.63973 6115.23975 0.00016
94 4.21600 5953.62020 6115.23975 0.00016
95 4.22900 5943.76061 6193.68945 0.00016
96 4.24200 5934.05901 6209.44043 0.00016
97 4.25500 5924.51348 6130.89063 0.00016
98 4.26800 5915.12261 6052.84033 0.00017
99 4.28100 5905.88450 6068.41016 0.00016
100 4.29400 5896.79721 6115.23975 0.00016
101 4.30700 5887.85888 6068.41016 0.00016
102 4.32000 5879.06792 5944.40967 0.00017
103 4.33300 5870.42084 5959.83936 0.00017
104 4.34600 5861.91375 6006.25000 0.00017
105 4.35900 5853.54452 6037.28955 0.00017
106 4.37200 5845.31191 6146.56006 0.00016
107 4.38500 5837.21500 6177.95996 0.00016
108 4.39800 5829.25256 6068.41016 0.00016
109 4.41100 5821.42298 5913.61035 0.00017
110 4.42400 5813.72461 5975.29053 0.00017
111 4.43700 5806.15605 5990.76025 0.00017
112 4.45000 5798.71546 6084.00000 0.00016
113 4.46300 5791.40119 6006.25000 0.00017
114 4.47600 5784.21160 5836.96045 0.00017
115 4.48900 5777.14550 5806.43945 0.00017
116 4.50200 5770.20127 6006.25000 0.00017
117 4.51500 5763.37735 5975.29053 0.00017
118 4.52800 5756.67224 5929.00000 0.00017
119 4.54100 5750.08496 5929.00000 0.00017
120 4.55400 5743.61378 6006.25000 0.00017
121 4.56700 5737.25673 6037.28955 0.00017
122 4.58000 5731.01220 5913.61035 0.00017
123 4.59300 5724.87893 5806.43945 0.00017
124 4.60600 5718.85595 5944.40967 0.00017
125 4.61900 5712.94135 5975.29053 0.00017
126 4.63200 5707.13381 5867.55957 0.00017
127 4.64500 5701.43217 5836.96045 0.00017
128 4.65800 5695.83713 5944.40967 0.00017
129 4.67100 5690.34666 5867.55957 0.00017
130 4.68400 5684.95994 5913.61035 0.00017
131 4.69700 5679.67615 5959.83936 0.00017
132 4.71000 5674.49738 5867.55957 0.00017
133 4.72300 5669.42115 5836.96045 0.00017
134 4.73600 5664.44573 5806.43945 0.00017
135 4.74900 5659.57028 5791.20996 0.00017
136 4.76200 5654.79722 5852.25000 0.00017
137 4.77500 5650.12113 5791.20996 0.00017
138 4.78800 5645.53078 5882.88965 0.00017
139 4.80100 5641.01405 5882.88965 0.00017
140 4.81400 5636.54773 5852.25000 0.00017
141 4.82700 5632.08825 5745.64063 0.00017
142 4.84000 5627.67971 5700.25000 0.00018
143 4.85300 5623.34974 5715.35986 0.00017
144 4.86600 5619.13184 5791.20996 0.00017
145 4.87900 5615.04776 5852.25000 0.00017
146 4.89200 5611.07440 5836.96045 0.00017
147 4.90500 5607.20880 5821.69043 0.00017
148 4.91800 5603.44876 5791.20996 0.00017
149 4.93100 5599.81051 5791.20996 0.00017
150 4.94400 5596.29736 5806.43945 0.00017
151 4.95700 5592.91745 5806.43945 0.00017
152 4.97000 5589.68473 5821.69043 0.00017
153 4.98300 5586.65563 5836.96045 0.00017
154 4.99600 5583.90548 5760.81006 0.00017
155 5.00900 5581.48171 5655.03955 0.00018
156 5.02200 5579.46018 5730.48975 0.00017
157 5.03500 5578.01187 5791.20996 0.00017
158 5.04800 5577.44270 5745.64063 0.00017
159 5.06100 5577.60915 5715.35986 0.00017
160 5.07400 5578.49400 5730.48975 0.00017
161 5.08700 5580.07856 5745.64063 0.00017
162 5.10000 5582.53256 5730.48975 0.00017
163 5.11300 5585.62145 5700.25000 0.00018
164 5.12600 5589.37971 5715.35986 0.00017
165 5.13900 5593.84847 5776.00000 0.00017
166 5.15200 5599.41896 5715.35986 0.00017
167 5.16500 5606.10694 5685.16016 0.00018
168 5.17800 5614.03028 5745.64063 0.00017
169 5.19100 5623.38713 5745.64063 0.00017
170 5.20400 5634.95454 5730.48975 0.00017
171 5.21700 5649.19331 5715.35986 0.00017
172 5.23000 5666.00444 5776.00000 0.00017
173 5.24300 5685.73088 5852.25000 0.00017
174 5.25600 5709.36213 5852.25000 0.00017
175 5.26900 5738.88303 5898.24023 0.00017
176 5.28200 5772.90621 5959.83936 0.00017
177 5.29500 5809.89917 5975.29053 0.00017
178 5.30800 5847.75867 6130.89063 0.00016
179 5.32100 5873.33893 6193.68945 0.00016
180 5.33400 5871.69238 6320.25000 0.00016
181 5.34700 5836.48817 6115.23975 0.00016
182 5.36000 5765.28802 5836.96045 0.00017
183 5.37300 5685.18877 5760.81006 0.00017
184 5.38600 5622.95963 5655.03955 0.00018
185 5.39900 5576.92467 5655.03955 0.00018
186 5.41200 5545.78798 5730.48975 0.00017
187 5.42500 5527.40273 5625.00000 0.00018
188 5.43800 5515.72435 5565.15967 0.00018
189 5.45100 5507.59373 5490.80957 0.00018
190 5.46400 5501.85589 5565.15967 0.00018
191 5.47700 5497.62209 5595.04053 0.00018
192 5.49000 5494.21094 5625.00000 0.00018
193 5.50300 5491.20049 5580.08936 0.00018
194 5.51600 5488.49890 5476.00000 0.00018
195 5.52900 5486.03612 5431.68945 0.00018
196 5.54200 5483.79274 5580.08936 0.00018
197 5.55500 5481.67165 5520.49023 0.00018
198 5.56800 5479.65804 5610.01025 0.00018
199 5.58100 5477.73811 5343.60986 0.00019
200 5.59400 5475.91373 5595.04053 0.00018
201 5.60700 5474.15766 5595.04053 0.00018
202 5.62000 5472.45915 5565.15967 0.00018
203 5.63300 5470.81239 5490.80957 0.00018
204 5.64600 5469.21682 5416.95996 0.00018
205 5.65900 5467.66433 5461.21045 0.00018
206 5.67200 5466.14787 5490.80957 0.00018
207 5.68500 5464.66503 5314.41016 0.00019
208 5.69800 5463.21495 5446.44043 0.00018
209 5.71100 5461.79628 5431.68945 0.00018
210 5.72400 5460.40390 5505.63965 0.00018
211 5.73700 5459.03642 5343.60986 0.00019
212 5.75000 5457.69266 5461.21045 0.00018
213 5.76300 5456.37327 5476.00000 0.00018
214 5.77600 5455.07432 5490.80957 0.00018
215 5.78900 5453.79482 5372.89063 0.00019
216 5.80200 5452.53381 5476.00000 0.00018
217 5.81500 5451.29157 5372.89063 0.00019
218 5.82800 5450.06594 5461.21045 0.00018
219 5.84100 5448.85584 5343.60986 0.00019
220 5.85400 5447.66050 5358.23975 0.00019
221 5.86700 5446.47975 5402.25000 0.00019
222 5.88000 5445.31256 5431.68945 0.00018
223 5.89300 5444.15779 5520.49023 0.00018
224 5.90600 5443.01480 5416.95996 0.00018
225 5.91900 5441.88317 5550.25000 0.00018
226 5.93200 5440.76246 5490.80957 0.00018
227 5.94500 5439.65157 5476.00000 0.00018
228 5.95800 5438.54992 5329.00000 0.00019
229 5.97100 5437.45700 5416.95996 0.00018
230 5.98400 5436.37265 5461.21045 0.00018
231 5.99700 5435.29584 5372.89063 0.00019
232 6.01000 5434.22606 5343.60986 0.00019
233 6.02300 5433.16281 5431.68945 0.00018
234 6.03600 5432.10588 5402.25000 0.00019
235 6.04900 5431.05452 5402.25000 0.00019
236 6.06200 5430.00819 5372.89063 0.00019
237 6.07500 5428.96644 5358.23975 0.00019
238 6.08800 5427.92896 5358.23975 0.00019
239 6.10100 5426.89521 5343.60986 0.00019
240 6.11400 5425.86465 5329.00000 0.00019
241 6.12700 5424.83685 5329.00000 0.00019
242 6.14000 5423.81145 5343.60986 0.00019
243 6.15300 5422.78807 5314.41016 0.00019
244 6.16600 5421.76620 5329.00000 0.00019
245 6.17900 5420.74545 5270.75977 0.00019
246 6.19200 5419.72544 5227.29053 0.00019
247 6.20500 5418.70586 5299.84033 0.00019
248 6.21800 5417.68623 5314.41016 0.00019
249 6.23100 5416.66617 5329.00000 0.00019
250 6.24400 5415.64533 5329.00000 0.00019
251 6.25700 5414.62334 5285.28955 0.00019
252 6.27000 5413.59977 5241.76025 0.00019
253 6.28300 5412.57425 5285.28955 0.00019
254 6.29600 5411.54644 5299.84033 0.00019
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1760 25.87400 8021.42283 7796.89063 0.00013
1761 25.88700 8020.02229 7885.44043 0.00013
1762 25.90000 8019.71219 7832.25000 0.00013
1763 25.91300 8020.74301 7867.68945 0.00013
1764 25.92600 8022.87933 7974.49072 0.00013
1765 25.93900 8026.01189 7849.95996 0.00013
1766 25.95200 8030.42780 7708.84033 0.00013
1767 25.96500 8036.58280 7726.41016 0.00013
1768 25.97800 8044.74840 7761.60986 0.00013
1769 25.99100 8055.00735 7796.89063 0.00013
1770 26.00400 8067.18431 7867.68945 0.00013
1771 26.01700 8081.84642 7992.36035 0.00013
1772 26.03000 8099.95474 8028.15967 0.00012
1773 26.04300 8121.90918 8082.01025 0.00012
1774 26.05600 8148.03986 8299.20996 0.00012
1775 26.06900 8179.15600 8464.00000 0.00012
1776 26.08200 8217.92166 8630.41016 0.00012
1777 26.09500 8265.07570 8930.25000 0.00011
1778 26.10800 8321.56053 9082.09082 0.00011
1779 26.12100 8389.04773 9063.03906 0.00011
1780 26.13400 8476.83846 9177.64063 0.00011
1781 26.14700 8587.49062 9312.25000 0.00011
1782 26.16000 8725.71612 9331.55957 0.00011
1783 26.17300 8898.02537 9447.83984 0.00011
1784 26.18600 9132.59879 9643.23926 0.00010
1785 26.19900 9457.99527 9960.04102 0.00010
1786 26.21200 9894.55403 10424.41016 0.00010
1787 26.22500 10464.39947 11025.00000 0.00009
1788 26.23800 11223.51195 11664.00000 0.00009
1789 26.25100 12135.93166 12611.29102 0.00008
1790 26.26400 13024.71507 13225.00000 0.00008
1791 26.27700 13755.48747 13806.25000 0.00007
1792 26.29000 14129.89379 14256.36035 0.00007
1793 26.30300 14029.32711 14232.49121 0.00007
1794 26.31600 13891.24414 14113.44043 0.00007
1795 26.32900 13808.48086 13994.89063 0.00007
1796 26.34200 13866.35188 13782.76074 0.00007
1797 26.35500 13946.01978 14018.56055 0.00007
1798 26.36800 14162.89614 14304.15918 0.00007
1799 26.38100 14629.21595 14713.69043 0.00007
1800 26.39400 15463.02818 15650.00977 0.00006
1801 26.40700 16821.94807 17371.24023 0.00006
1802 26.42000 18704.36658 19348.81250 0.00005
1803 26.43300 20458.40049 21316.00000 0.00005
1804 26.44600 21690.50029 22650.25000 0.00004
1805 26.45900 22070.38373 22952.25000 0.00004
1806 26.47200 21171.74158 22081.96094 0.00005
1807 26.48500 20086.43189 20967.04102 0.00005
1808 26.49800 19036.66702 19852.80859 0.00005
1809 26.51100 18090.12215 18441.64063 0.00005
1810 26.52400 16923.94619 16926.01172 0.00006
1811 26.53700 15414.59417 15227.56055 0.00007
1812 26.55000 13857.21598 13618.88965 0.00007
1813 26.56300 12409.95799 12232.35938 0.00008
1814 26.57600 11306.80698 11067.03906 0.00009
1815 26.58900 10527.03308 10241.43945 0.00010
1816 26.60200 9939.16530 9447.83984 0.00011
1817 26.61500 9503.58627 8968.08984 0.00011
1818 26.62800 9191.15080 8704.89063 0.00011
1819 26.64100 8972.94433 8464.00000 0.00012
1820 26.65400 8809.66465 8208.35938 0.00012
1821 26.66700 8694.05267 7992.36035 0.00013
1822 26.68000 8622.12554 8082.01025 0.00012
1823 26.69300 8604.25693 8082.01025 0.00012
1824 26.70600 8638.42215 8190.25000 0.00012
1825 26.71900 8726.78218 8372.25000 0.00012
1826 26.73200 8873.30049 8445.61035 0.00012
1827 26.74500 9087.98048 8630.41016 0.00012
1828 26.75800 9329.85602 8911.36035 0.00011
1829 26.77100 9535.59381 8854.80957 0.00011
1830 26.78400 9661.67515 8892.49023 0.00011
1831 26.79700 9656.01203 8836.00000 0.00011
1832 26.81000 9553.67711 8742.25000 0.00011
1833 26.82300 9453.81728 8556.25000 0.00012
1834 26.83600 9380.88403 8500.83984 0.00012
1835 26.84900 9343.41742 8537.76074 0.00012
1836 26.86200 9290.06829 8372.25000 0.00012
1837 26.87500 9212.07675 8154.09033 0.00012
1838 26.88800 9114.35993 8028.15967 0.00012
1839 26.90100 8958.08191 7885.44043 0.00013
1840 26.91400 8783.92851 7621.29053 0.00013
1841 26.92700 8605.63852 7569.00000 0.00013
1842 26.94000 8441.53030 7344.48926 0.00014
1843 26.95300 8312.88529 7259.03955 0.00014
1844 26.96600 8188.42019 7293.16016 0.00014
1845 26.97900 8056.46360 7242.00977 0.00014
1846 26.99200 7912.61936 7157.15967 0.00014
1847 27.00500 7779.39024 7056.00000 0.00014
1848 27.01800 7670.23311 7089.63965 0.00014
1849 27.03100 7581.57354 6955.56006 0.00014
1850 27.04400 7511.81978 6855.84033 0.00015
1851 27.05700 7460.41172 6872.41016 0.00015
1852 27.07000 7417.74441 6889.00000 0.00015
1853 27.08300 7381.45703 6889.00000 0.00015
1854 27.09600 7350.75087 6773.29053 0.00015
1855 27.10900 7325.47060 6822.75977 0.00015
1856 27.12200 7303.36752 6724.00000 0.00015
1857 27.13500 7282.65040 6674.88965 0.00015
1858 27.14800 7262.29153 6740.40967 0.00015
1859 27.16100 7242.48822 6756.83936 0.00015
1860 27.17400 7222.93190 6674.88965 0.00015
1861 27.18700 7203.93565 6544.81006 0.00015
1862 27.20000 7186.38957 6642.25000 0.00015
1863 27.21300 7170.43064 6724.00000 0.00015
1864 27.22600 7155.83483 6625.96045 0.00015
1865 27.23900 7142.56109 6593.43945 0.00015
1866 27.25200 7130.26522 6642.25000 0.00015
1867 27.26500 7118.89841 6609.69043 0.00015
1868 27.27800 7108.30649 6496.35986 0.00015
1869 27.29100 7098.45531 6496.35986 0.00015
1870 27.30400 7089.23925 6561.00000 0.00015
1871 27.31700 7080.68553 6464.16016 0.00015
1872 27.33000 7072.73922 6512.48975 0.00015
1873 27.34300 7065.60961 6658.55957 0.00015
1874 27.35600 7059.17463 6642.25000 0.00015
1875 27.36900 7053.64631 6625.96045 0.00015
1876 27.38200 7049.07347 6512.48975 0.00015
1877 27.39500 7045.50108 6448.09033 0.00016
1878 27.40800 7042.97205 6561.00000 0.00015
1879 27.42100 7041.64448 6593.43945 0.00015
1880 27.43400 7042.06690 6593.43945 0.00015
1881 27.44700 7044.44675 6544.81006 0.00015
1882 27.46000 7049.55442 6496.35986 0.00015
1883 27.47300 7057.69133 6561.00000 0.00015
1884 27.48600 7070.82559 6658.55957 0.00015
1885 27.49900 7089.49305 6528.64063 0.00015
1886 27.51200 7113.14580 6544.81006 0.00015
1887 27.52500 7141.00629 6593.43945 0.00015
1888 27.53800 7170.94330 6707.61035 0.00015
1889 27.55100 7195.96707 6789.76025 0.00015
1890 27.56400 7218.74014 6609.69043 0.00015
1891 27.57700 7242.54272 6756.83936 0.00015
1892 27.59000 7276.93361 6889.00000 0.00015
1893 27.60300 7327.29023 6988.95996 0.00014
1894 27.61600 7396.07014 7106.49072 0.00014
1895 27.62900 7487.41105 7225.00000 0.00014
1896 27.64200 7620.72858 7378.81006 0.00014
1897 27.65500 7799.58945 7867.68945 0.00013
1898 27.66800 8023.21282 8390.55957 0.00012
1899 27.68100 8286.04666 8723.56055 0.00011
1900 27.69400 8547.81069 9486.76074 0.00011
1901 27.70700 8743.79055 9940.08984 0.00010
1902 27.72000 8904.48083 10060.09082 0.00010
1903 27.73300 9064.61846 10100.25000 0.00010
1904 27.74600 9263.64002 10080.16016 0.00010
1905 27.75900 9532.32001 10281.95996 0.00010
1906 27.77200 9794.95424 10322.55957 0.00010
1907 27.78500 9934.85212 10322.55957 0.00010
1908 27.79800 9878.25238 9980.01074 0.00010
1909 27.81100 9667.00937 9584.41016 0.00010
1910 27.82400 9379.06417 9082.09082 0.00011
1911 27.83700 9110.02889 8760.95996 0.00011
1912 27.85000 8886.21396 8500.83984 0.00012
1913 27.86300 8675.75068 8226.48926 0.00012
1914 27.87600 8433.82608 7814.56006 0.00013
1915 27.88900 8163.15135 7464.96045 0.00013
1916 27.90200 7914.77078 7447.69043 0.00013
1917 27.91500 7722.61970 7361.64063 0.00014
1918 27.92800 7595.51606 7242.00977 0.00014
1919 27.94100 7530.98878 7140.25000 0.00014
1920 27.95400 7508.73016 7191.04053 0.00014
1921 27.96700 7498.61451 7293.16016 0.00014
1922 27.98000 7469.65033 7310.25000 0.00014
1923 27.99300 7421.39979 7344.48926 0.00014
1924 28.00600 7352.72058 7106.49072 0.00014
1925 28.01900 7281.07893 6938.89063 0.00014
1926 28.03200 7222.46136 6872.41016 0.00015
1927 28.04500 7167.94391 6872.41016 0.00015
1928 28.05800 7111.53191 6773.29053 0.00015
1929 28.07100 7042.11061 6658.55957 0.00015
1930 28.08400 6972.78858 6528.64063 0.00015
1931 28.09700 6911.22610 6496.35986 0.00015
1932 28.11000 6860.78074 6496.35986 0.00015
1933 28.12300 6824.16517 6368.04053 0.00016
1934 28.13600 6797.74145 6272.63965 0.00016
1935 28.14900 6778.21500 6241.00000 0.00016
1936 28.16200 6764.84012 6352.08936 0.00016
1937 28.17500 6756.84188 6336.15967 0.00016
1938 28.18800 6753.18409 6304.36035 0.00016
1939 28.20100 6753.03194 6384.01025 0.00016
1940 28.21400 6756.26305 6272.63965 0.00016
1941 28.22700 6762.64263 6288.49072 0.00016
1942 28.24000 6772.05845 6288.49072 0.00016
1943 28.25300 6784.77209 6288.49072 0.00016
1944 28.26600 6802.14743 6368.04053 0.00016
1945 28.27900 6826.27228 6368.04053 0.00016
1946 28.29200 6857.25677 6480.25000 0.00015
1947 28.30500 6896.70893 6336.15967 0.00016
1948 28.31800 6945.36843 6320.25000 0.00016
1949 28.33100 7006.31633 6400.00000 0.00016
1950 28.34400 7074.22021 6480.25000 0.00015
1951 28.35700 7148.58981 6544.81006 0.00015
1952 28.37000 7228.24714 6691.24072 0.00015
1953 28.38300 7316.10094 6905.60986 0.00014
1954 28.39600 7425.16788 6922.23926 0.00014
1955 28.40900 7564.83648 7106.49072 0.00014
1956 28.42200 7745.45258 7378.81006 0.00014
1957 28.43500 7981.38226 7656.25000 0.00013
1958 28.44800 8291.05738 8064.04053 0.00012
1959 28.46100 8699.93230 8630.41016 0.00012
1960 28.47400 9262.62300 9292.95996 0.00011
1961 28.48700 10017.17110 10060.09082 0.00010
1962 28.50000 11048.35885 11067.03906 0.00009
1963 28.51300 12329.31045 12476.88965 0.00008
1964 28.52600 13728.56392 13994.89063 0.00007
1965 28.53900 15108.13985 15400.80957 0.00006
1966 28.55200 16153.22270 16486.55859 0.00006
1967 28.56500 16577.98562 17082.48828 0.00006
1968 28.57800 16476.50849 17082.48828 0.00006
1969 28.59100 15980.46829 16563.68945 0.00006
1970 28.60400 15384.25070 16078.24121 0.00006
1971 28.61700 14928.37176 15625.00000 0.00006
1972 28.63000 14451.28916 15104.41016 0.00007
1973 28.64300 13917.86948 14424.00977 0.00007
1974 28.65600 13145.68622 13759.29102 0.00007
1975 28.66900 12241.77192 12927.68945 0.00008
1976 28.68200 11345.58829 11946.49023 0.00008
1977 28.69500 10491.42755 11046.00977 0.00009
1978 28.70800 9793.63029 10221.20996 0.00010
1979 28.72100 9277.78463 9584.41016 0.00010
1980 28.73400 8864.51683 9158.48926 0.00011
1981 28.74700 8518.13316 8779.68945 0.00011
1982 28.76000 8165.23176 8335.69043 0.00012
1983 28.77300 7842.72794 7779.23926 0.00013
1984 28.78600 7550.26161 7396.00000 0.00014
1985 28.79900 7303.90256 7039.21045 0.00014
1986 28.81200 7119.76960 6872.41016 0.00015
1987 28.82500 6979.47434 6707.61035 0.00015
1988 28.83800 6870.64457 6577.20996 0.00015
1989 28.85100 6788.26640 6368.04053 0.00016
1990 28.86400 6730.24461 6272.63965 0.00016
1991 28.87700 6694.98046 6304.36035 0.00016
1992 28.89000 6679.91505 6304.36035 0.00016
1993 28.90300 6679.54026 6400.00000 0.00016
1994 28.91600 6689.81604 6400.00000 0.00016
1995 28.92900 6699.34492 6400.00000 0.00016
1996 28.94200 6686.71105 6384.01025 0.00016
1997 28.95500 6654.72512 6561.00000 0.00015
1998 28.96800 6607.01078 6400.00000 0.00016
1999 28.98100 6555.28442 6304.36035 0.00016
2000 28.99400 6511.71766 6320.25000 0.00016
2001 29.00700 6469.44522 6288.49072 0.00016
2002 29.02000 6425.43682 6209.44043 0.00016
2003 29.03300 6373.58456 6272.63965 0.00016
2004 29.04600 6318.82442 6193.68945 0.00016
2005 29.05900 6268.18078 6052.84033 0.00017
2006 29.07200 6223.36917 5959.83936 0.00017
2007 29.08500 6186.60087 5944.40967 0.00017
2008 29.09800 6157.40211 5929.00000 0.00017
2009 29.11100 6132.58615 5944.40967 0.00017
2010 29.12400 6111.54517 5791.20996 0.00017
2011 29.13700 6093.67564 5715.35986 0.00017
2012 29.15000 6078.66873 5791.20996 0.00017
2013 29.16300 6065.49192 5806.43945 0.00017
2014 29.17600 6054.16761 5610.01025 0.00018
2015 29.18900 6044.93527 5760.81006 0.00017
2016 29.20200 6038.83076 5685.16016 0.00018
2017 29.21500 6035.69500 5655.03955 0.00018
2018 29.22800 6035.69973 5821.69043 0.00017
2019 29.24100 6038.96736 5867.55957 0.00017
2020 29.25400 6045.36183 5898.24023 0.00017
2021 29.26700 6050.54557 5959.83936 0.00017
2022 29.28000 6051.17198 5882.88965 0.00017
2023 29.29300 6045.63039 5791.20996 0.00017
2024 29.30600 6033.15483 5959.83936 0.00017
2025 29.31900 6018.62141 5836.96045 0.00017
2026 29.33200 6005.79807 5929.00000 0.00017
2027 29.34500 5993.98958 5867.55957 0.00017
2028 29.35800 5982.11211 5806.43945 0.00017
2029 29.37100 5967.60361 5806.43945 0.00017
2030 29.38400 5951.77566 5913.61035 0.00017
2031 29.39700 5936.98568 5715.35986 0.00017
2032 29.41000 5924.09958 5760.81006 0.00017
2033 29.42300 5913.77778 5791.20996 0.00017
2034 29.43600 5905.72487 5625.00000 0.00018
2035 29.44900 5899.01236 5580.08936 0.00018
2036 29.46200 5893.41892 5580.08936 0.00018
2037 29.47500 5888.89224 5625.00000 0.00018
2038 29.48800 5885.38968 5625.00000 0.00018
2039 29.50100 5883.03762 5610.01025 0.00018
2040 29.51400 5881.53627 5640.00977 0.00018
2041 29.52700 5880.28621 5685.16016 0.00018
2042 29.54000 5879.78798 5550.25000 0.00018
2043 29.55300 5880.18639 5520.49023 0.00018
2044 29.56600 5881.45499 5655.03955 0.00018
2045 29.57900 5884.19836 5625.00000 0.00018
2046 29.59200 5888.23386 5595.04053 0.00018
2047 29.60500 5893.42706 5565.15967 0.00018
2048 29.61800 5899.75136 5565.15967 0.00018
2049 29.63100 5907.44529 5610.01025 0.00018
2050 29.64400 5916.70497 5610.01025 0.00018
2051 29.65700 5927.59961 5685.16016 0.00018
2052 29.67000 5940.33911 5610.01025 0.00018
2053 29.68300 5955.23564 5610.01025 0.00018
2054 29.69600 5972.77772 5685.16016 0.00018
2055 29.70900 5993.17449 5715.35986 0.00017
2056 29.72200 6017.32921 5715.35986 0.00017
2057 29.73500 6045.42783 5610.01025 0.00018
2058 29.74800 6078.24400 5745.64063 0.00017
2059 29.76100 6115.69993 5745.64063 0.00017
2060 29.77400 6160.17723 5715.35986 0.00017
2061 29.78700 6211.97634 5730.48975 0.00017
2062 29.80000 6273.59576 5791.20996 0.00017
2063 29.81300 6346.17378 5898.24023 0.00017
2064 29.82600 6435.07991 6052.84033 0.00017
2065 29.83900 6544.06099 6162.25000 0.00016
2066 29.85200 6679.36530 6130.89063 0.00016
2067 29.86500 6845.06491 6241.00000 0.00016
2068 29.87800 7052.91367 6432.03955 0.00016
2069 29.89100 7317.83038 6496.35986 0.00015
2070 29.90400 7648.72910 6806.25000 0.00015
2071 29.91700 8049.11102 7344.48926 0.00014
2072 29.93000 8542.06436 7849.95996 0.00013
2073 29.94300 9176.95947 8500.83984 0.00012
2074 29.95600 9944.63355 9370.24023 0.00011
2075 29.96900 10880.65655 10567.84082 0.00009
2076 29.98200 11977.43544 12056.04102 0.00008
2077 29.99500 13036.13900 13525.69043 0.00007
2078 30.00800 13879.27680 14689.43945 0.00007
2079 30.02100 14576.22663 15475.36035 0.00006
2080 30.03400 15143.53846 16078.24121 0.00006
2081 30.04700 15847.32116 16692.63867 0.00006
2082 30.06000 16943.95877 17609.28906 0.00006
2083 30.07300 18384.20372 18550.43945 0.00005
2084 30.08600 19648.10445 19516.08984 0.00005
2085 30.09900 20310.98634 20135.60742 0.00005
2086 30.11200 20193.79429 19824.64063 0.00005
2087 30.12500 19067.96503 18906.25000 0.00005
2088 30.13800 17819.79367 17768.89063 0.00006
2089 30.15100 16734.27798 16512.25000 0.00006
2090 30.16400 15886.07095 15252.25000 0.00007
2091 30.17700 15089.53339 14376.01074 0.00007
2092 30.19000 14020.96201 13432.81055 0.00007
2093 30.20300 12784.93571 12232.35938 0.00008
2094 30.21600 11477.47838 10983.04102 0.00009
2095 30.22900 10298.41726 9860.49023 0.00010
2096 30.24200 9376.11375 8930.25000 0.00011
2097 30.25500 8624.96519 8262.81055 0.00012
2098 30.26800 8028.73516 7691.28955 0.00013
2099 30.28100 7571.39406 7327.35986 0.00014
2100 30.29400 7226.09616 7005.68945 0.00014
2101 30.30700 6945.95910 6691.24072 0.00015
2102 30.32000 6719.77124 6544.81006 0.00015
2103 30.33300 6533.75747 6272.63965 0.00016
2104 30.34600 6384.60661 6146.56006 0.00016
2105 30.35900 6258.22677 6068.41016 0.00016
2106 30.37200 6152.54152 5898.24023 0.00017
2107 30.38500 6063.60081 5867.55957 0.00017
2108 30.39800 5991.60358 5821.69043 0.00017
2109 30.41100 5931.81672 5730.48975 0.00017
2110 30.42400 5883.36030 5791.20996 0.00017
2111 30.43700 5844.44565 5745.64063 0.00017
2112 30.45000 5814.98846 5898.24023 0.00017
2113 30.46300 5792.66905 5730.48975 0.00017
2114 30.47600 5771.55839 5640.00977 0.00018
2115 30.48900 5746.59289 5730.48975 0.00017
2116 30.50200 5717.32327 5745.64063 0.00017
2117 30.51500 5683.94632 5700.25000 0.00018
2118 30.52800 5650.38822 5610.01025 0.00018
2119 30.54100 5621.64067 5476.00000 0.00018
2120 30.55400 5596.10033 5505.63965 0.00018
2121 30.56700 5572.33014 5535.36035 0.00018
2122 30.58000 5547.64487 5431.68945 0.00018
2123 30.59300 5521.61597 5446.44043 0.00018
2124 30.60600 5497.64585 5387.56006 0.00019
2125 30.61900 5476.93248 5431.68945 0.00018
2126 30.63200 5460.75340 5387.56006 0.00019
2127 30.64500 5449.74889 5372.89063 0.00019
2128 30.65800 5442.85090 5329.00000 0.00019
2129 30.67100 5440.10054 5227.29053 0.00019
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4340 59.41400 2949.93448 2819.60986 0.00035
4341 59.42700 2936.62802 2862.25000 0.00035
4342 59.44000 2914.41807 2883.69019 0.00035
4343 59.45300 2889.96951 2809.00000 0.00036
4344 59.46600 2866.71997 2830.23999 0.00035
4345 59.47900 2846.39166 2798.41016 0.00036
4346 59.49200 2830.94530 2777.29004 0.00036
4347 59.50500 2821.34092 2787.83984 0.00036
4348 59.51800 2814.81020 2798.41016 0.00036
4349 59.53100 2809.86564 2819.60986 0.00035
4350 59.54400 2804.59402 2862.25000 0.00035
4351 59.55700 2795.43766 2756.25000 0.00036
4352 59.57000 2781.43369 2894.43994 0.00035
4353 59.58300 2762.89940 2840.88989 0.00035
4354 59.59600 2740.34450 2787.83984 0.00036
4355 59.60900 2714.97177 2735.29004 0.00037
4356 59.62200 2689.95063 2756.25000 0.00036
4357 59.63500 2666.40447 2745.76025 0.00036
4358 59.64800 2645.11985 2683.23999 0.00037
4359 59.66100 2626.99341 2704.00000 0.00037
4360 59.67400 2612.03244 2683.23999 0.00037
4361 59.68700 2599.18477 2641.96021 0.00038
4362 59.70000 2587.98962 2570.48999 0.00039
4363 59.71300 2577.66090 2704.00000 0.00037
4364 59.72600 2567.71317 2724.84009 0.00037
4365 59.73900 2557.32711 2693.61011 0.00037
4366 59.75200 2546.24965 2683.23999 0.00037
4367 59.76500 2534.39632 2714.40991 0.00037
4368 59.77800 2522.18385 2704.00000 0.00037
4369 59.79100 2510.25298 2652.25000 0.00038
4370 59.80400 2498.87911 2641.96021 0.00038
4371 59.81700 2488.45716 2652.25000 0.00038
4372 59.83000 2479.45093 2621.44019 0.00038
4373 59.84300 2471.66365 2550.25000 0.00039
4374 59.85600 2464.93647 2550.25000 0.00039
4375 59.86900 2459.18111 2621.44019 0.00038
4376 59.88200 2454.13624 2652.25000 0.00038
4377 59.89500 2449.45374 2672.89014 0.00037
4378 59.90800 2444.96162 2735.29004 0.00037
4379 59.92100 2440.55500 2662.55981 0.00038
4380 59.93400 2436.03719 2672.89014 0.00037
4381 59.94700 2431.66431 2693.61011 0.00037
4382 59.96000 2427.66480 2621.44019 0.00038
4383 59.97300 2423.85777 2631.68994 0.00038

#==============================================================================
# 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
;
_vrf_GEOM001_I                   
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Topas is used for Rietveld refinement. 
The list of bonds generated by Topas is not suitable for checkcif
;
_vrf_GEOM002_I                   
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
 LRESPONSE: Topas is used for Rietveld refinement. 
The list of bonds generated by Topas is not suitable for checkcif
;
_vrf_GEOM003_I                   
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Topas is used for Rietveld refinement. 
The list of bonds generated by Topas is not suitable for checkcif
;
_vrf_GEOM006_I                   
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Topas is used for Rietveld refinement. 
The list of angles generated by Topas is not suitable for checkcif
;
_vrf_GEOM007_I                   
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Topas is used for Rietveld refinement. 
The list of angles generated by Topas is not suitable for checkcif
;
# end Validation Reply Form
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
####################################################################### 
# 
# 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_CaCl2_Melatonin_hydrate
_database_code_depnum_ccdc_archive 'CCDC 1900950'
loop_
_audit_author_name
_audit_author_address
'Oleksii Shemchuk'
;University of Bologna
Italy
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C26 H32 Ca Cl2 N4 O6'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C26 H32 Ca Cl2 N4 O6'
_chemical_formula_weight         611.57
_cell_formula_units_Z            2
_pd_char_colour                  white
_exptl_crystal_density_diffrn    1.299
_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     1.5418
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0374
_pd_proc_ls_prof_wR_factor       0.0483
_pd_proc_ls_prof_wR_expected     0.0217
_refine_ls_R_I_factor            0.0178
_refine_ls_goodness_of_fit_all   2.22789
_refine_ls_shift/su_max          0.00399572102
_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                   18.9658(4)
_cell_length_b                   8.93532(14)
_cell_length_c                   8.98702(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.6349(17)
_cell_angle_gamma                90
_cell_volume                     1501.50(5)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y, -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
OW O 4 0.5139(5) 0.5273(14) 0.2391(12) 1 3
Cl1 Cl 4 0.5678(3) 0.2272(7) 0.5260(6) 1 2.3387
C1M C 4 0.2468(6) 0.3974(9) 0.3202(7) 1 2.87307
C2M C 4 0.2704(4) 0.6005(13) 0.6013(6) 1 2.87307
C3M C 4 -0.0170(12) 0.287(4) 0.7281(13) 1 2.87307
C4M C 4 0.3545(12) 0.280(3) 0.4554(13) 1 2.87307
C5M C 4 0.388(2) 0.136(4) 0.5149(19) 1 2.87307
C6M C 4 0.1874(3) 0.4639(8) 0.3901(5) 1 2.87307
C7M C 4 0.21080(12) 0.5216(4) 0.5463(5) 1 2.87307
C8M C 4 0.17350(19) 0.5009(7) 0.6696(5) 1 2.87307
C9M C 4 0.1092(5) 0.4280(18) 0.6831(7) 1 2.87307
C10M C 4 0.0885(5) 0.424(2) 0.8217(8) 1 2.87307
C11M C 4 0.1297(4) 0.4920(12) 0.9470(6) 1 2.87307
C12M C 4 0.1923(4) 0.5649(7) 0.9375(5) 1 2.87307
C13M C 4 0.2136(3) 0.5688(7) 0.7968(5) 1 2.87307
H1M H 4 0.2556(16) 0.2058(12) 0.4537(16) 1 3.447684
H2M H 4 0.3090(7) 0.673(2) 0.8127(8) 1 3.447684
H3M H 4 0.3106(6) 0.646(2) 0.5459(7) 1 3.447684
H4M H 4 0.0129(9) 0.2013(5) 0.6789(13) 1 3.447684
H5M H 4 -0.0629(14) 0.2361(5) 0.7665(15) 1 3.447684
H6M H 4 -0.0354(17) 0.3718(4) 0.6433(2) 1 3.447684
H7M H 4 0.349(2) 0.055(3) 0.542(2) 1 3.447684
H8M H 4 0.413(2) 0.086(5) 0.430(2) 1 3.447684
H9M H 4 0.423(2) 0.151(5) 0.6166(19) 1 3.447684
H10M H 4 0.2269(8) 0.3497(11) 0.2088(9) 1 3.447684
H11M H 4 0.2871(3) 0.4816(16) 0.3049(9) 1 3.447684
H12M H 4 0.1464(7) 0.3810(16) 0.3866(7) 1 3.447684
H13M H 4 0.1634(3) 0.5505(14) 0.3205(5) 1 3.447684
H14M H 4 0.0772(7) 0.377(3) 0.5897(8) 1 3.447684
H15M H 4 0.1104(5) 0.4888(15) 1.0496(7) 1 3.447684
H16M H 4 0.2227(6) 0.6187(13) 1.0344(6) 1 3.447684
N1M N 4 0.2839(12) 0.2820(17) 0.4161(11) 1 2.87307
N2M N 4 0.2721(5) 0.6317(16) 0.7511(6) 1 2.87307
O1M O 4 0.0274(9) 0.354(3) 0.8512(10) 1 2.87307
O2M O 4 0.3908(6) 0.392(4) 0.4422(16) 1 2.87307
Ca Ca 2 0.5 0.5 0.5 1 2.41464


#==============================================================================
# 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 3.00007 1896.27028 1936.00000 0.00052
2 3.01307 1893.62983 1962.48999 0.00051
3 3.02607 1891.00403 1866.24011 0.00054
4 3.03907 1888.41056 1980.25000 0.00050
5 3.05207 1885.84881 2007.03992 0.00050
6 3.06507 1883.31003 1971.36011 0.00051
7 3.07807 1880.58258 1892.25000 0.00053
8 3.09107 1877.84833 1831.83997 0.00055
9 3.10407 1875.10752 1900.95984 0.00053
10 3.11707 1872.36041 1797.76013 0.00056
11 3.13007 1869.60740 1892.25000 0.00053
12 3.14307 1866.84878 1892.25000 0.00053
13 3.15607 1864.08496 1883.56018 0.00053
14 3.16907 1861.31632 1936.00000 0.00052
15 3.18207 1858.54340 1892.25000 0.00053
16 3.19507 1855.76663 1918.43994 0.00052
17 3.20807 1852.98600 1849.00000 0.00054
18 3.22107 1850.20180 1823.29004 0.00055
19 3.23407 1847.41439 1892.25000 0.00053
20 3.24707 1844.62460 1892.25000 0.00053
21 3.26007 1841.83219 1831.83997 0.00055
22 3.27307 1839.03747 1823.29004 0.00055
23 3.28607 1836.24072 1900.95984 0.00053
24 3.29907 1833.44311 1814.75989 0.00055
25 3.31207 1830.64433 1722.25000 0.00058
26 3.32507 1827.84466 1772.40991 0.00056
27 3.33807 1825.04441 1780.84009 0.00056
28 3.35107 1822.24478 1797.76013 0.00056
29 3.36407 1819.44597 1814.75989 0.00055
30 3.37707 1816.64801 1806.25000 0.00055
31 3.39007 1813.85131 1789.28992 0.00056
32 3.40307 1811.05712 1797.76013 0.00056
33 3.41607 1808.26673 1806.25000 0.00055
34 3.42907 1805.47983 1730.55981 0.00058
35 3.44207 1802.69721 1755.61011 0.00057
36 3.45507 1799.92021 1780.84009 0.00056
37 3.46807 1797.15352 1780.84009 0.00056
38 3.48107 1794.39730 1780.84009 0.00056
39 3.49407 1791.65575 1789.28992 0.00056
40 3.50707 1788.93419 1764.00000 0.00057
41 3.52007 1786.27530 1772.40991 0.00056
42 3.53307 1783.65794 1797.76013 0.00056
43 3.54607 1780.98305 1789.28992 0.00056
44 3.55907 1778.20604 1755.61011 0.00057
45 3.57207 1775.43518 1713.96008 0.00058
46 3.58507 1772.67088 1722.25000 0.00058
47 3.59807 1769.91288 1764.00000 0.00057
48 3.61107 1767.16164 1755.61011 0.00057
49 3.62407 1764.41881 1772.40991 0.00056
50 3.63707 1761.68593 1772.40991 0.00056
51 3.65007 1758.96185 1705.68994 0.00059
52 3.66307 1756.24715 1722.25000 0.00058
53 3.67607 1753.54299 1738.89001 0.00058
54 3.68907 1750.85342 1705.68994 0.00059
55 3.70207 1748.17603 1697.44006 0.00059
56 3.71507 1745.51162 1705.68994 0.00059
57 3.72807 1742.86102 1705.68994 0.00059
58 3.74107 1740.23083 1672.81018 0.00060
59 3.75407 1737.61855 1713.96008 0.00058
60 3.76707 1735.02487 1755.61011 0.00057
61 3.78007 1732.45123 1705.68994 0.00059
62 3.79307 1729.90555 1648.35986 0.00061
63 3.80607 1727.38995 1672.81018 0.00060
64 3.81907 1724.90480 1681.00000 0.00059
65 3.83207 1722.45467 1689.20984 0.00059
66 3.84507 1720.05398 1730.55981 0.00058
67 3.85807 1717.74455 1697.44006 0.00059
68 3.87107 1715.50892 1705.68994 0.00059
69 3.88407 1713.29017 1738.89001 0.00058
70 3.89707 1710.99281 1755.61011 0.00057
71 3.91007 1708.80547 1697.44006 0.00059
72 3.92307 1706.70426 1656.49011 0.00060
73 3.93607 1704.62339 1648.35986 0.00061
74 3.94907 1702.50301 1689.20984 0.00059
75 3.96207 1700.48964 1730.55981 0.00058
76 3.97507 1698.40133 1713.96008 0.00058
77 3.98807 1696.31898 1656.49011 0.00060
78 4.00107 1694.29304 1705.68994 0.00059
79 4.01407 1692.34682 1722.25000 0.00058
80 4.02707 1690.48571 1713.96008 0.00058
81 4.04007 1688.70723 1672.81018 0.00060
82 4.05307 1687.01902 1730.55981 0.00058
83 4.06607 1685.44771 1747.23999 0.00057
84 4.07907 1684.02739 1747.23999 0.00057
85 4.09207 1682.74505 1664.63989 0.00060
86 4.10507 1681.61531 1722.25000 0.00058
87 4.11807 1680.66383 1722.25000 0.00058
88 4.13107 1679.99450 1713.96008 0.00058
89 4.14407 1679.57253 1747.23999 0.00057
90 4.15707 1679.43059 1780.84009 0.00056
91 4.17007 1679.60358 1900.95984 0.00053
92 4.18307 1680.31955 1831.83997 0.00055
93 4.19607 1681.58578 1874.88989 0.00053
94 4.20907 1683.51836 1892.25000 0.00053
95 4.22207 1686.35027 1883.56018 0.00053
96 4.23507 1691.19741 1823.29004 0.00055
97 4.24807 1702.32469 1874.88989 0.00053
98 4.26107 1726.36135 2052.08984 0.00049
99 4.27407 1769.08680 1989.15991 0.00050
100 4.28707 1842.16600 2079.35986 0.00048
101 4.30007 1944.44454 2106.81006 0.00047
102 4.31307 2062.12626 2237.29004 0.00045
103 4.32607 2192.08725 2294.41016 0.00044
104 4.33907 2332.17365 2313.60986 0.00043
105 4.35207 2484.86816 2440.36011 0.00041
106 4.36507 2647.33891 2631.68994 0.00038
107 4.37807 2820.27924 2590.81006 0.00039
108 4.39107 3004.43170 2766.75977 0.00036
109 4.40407 3206.21908 3080.25000 0.00032
110 4.41707 3423.84042 3192.25000 0.00031
111 4.43007 3658.01787 3306.25000 0.00030
112 4.44307 3910.38584 3516.48999 0.00028
113 4.45607 4189.45986 3893.76025 0.00026
114 4.46907 4498.68131 4225.00000 0.00024
115 4.48207 4838.08298 4395.69043 0.00023
116 4.49507 5211.80937 4970.25000 0.00020
117 4.50807 5632.32132 5285.28955 0.00019
118 4.52107 6120.96027 5867.55957 0.00017
119 4.53407 6678.36242 6400.00000 0.00016
120 4.54707 7319.55858 7208.01025 0.00014
121 4.56007 8067.19052 8190.25000 0.00012
122 4.57307 9032.57221 9235.20996 0.00011
123 4.58607 10259.52821 10588.41016 0.00009
124 4.59907 11890.53878 12343.20996 0.00008
125 4.61207 14090.13199 14762.25000 0.00007
126 4.62507 17700.80922 18306.09180 0.00005
127 4.63807 21944.20196 22861.43945 0.00004
128 4.65107 24481.32784 25728.15820 0.00004
129 4.66407 23553.29731 23104.00000 0.00004
130 4.67707 16092.22818 16078.24121 0.00006
131 4.69007 9414.20750 9331.55957 0.00011
132 4.70307 4985.80786 5241.76025 0.00019
133 4.71607 2914.38941 3283.28979 0.00030
134 4.72907 2273.12107 2430.48999 0.00041
135 4.74207 2039.99705 2070.25000 0.00048
136 4.75507 1912.40065 1823.29004 0.00055
137 4.76807 1833.98152 1780.84009 0.00056
138 4.78107 1777.93237 1738.89001 0.00058
139 4.79407 1737.43552 1689.20984 0.00059
140 4.80707 1703.95064 1648.35986 0.00061
141 4.82007 1676.13191 1608.00989 0.00062
142 4.83307 1652.77772 1544.48999 0.00065
143 4.84607 1633.81877 1536.64001 0.00065
144 4.85907 1617.38186 1536.64001 0.00065
145 4.87207 1602.93782 1521.00000 0.00066
146 4.88507 1590.20104 1568.15991 0.00064
147 4.89807 1579.20183 1552.36011 0.00064
148 4.91107 1569.49392 1521.00000 0.00066
149 4.92407 1560.71514 1560.25000 0.00064
150 4.93707 1552.75848 1544.48999 0.00065
151 4.95007 1545.60681 1513.21008 0.00066
152 4.96307 1539.19125 1497.69006 0.00067
153 4.97607 1533.25480 1489.95984 0.00067
154 4.98907 1527.74689 1474.56006 0.00068
155 5.00207 1522.62984 1444.00000 0.00069
156 5.01507 1517.94491 1459.24011 0.00069
157 5.02807 1513.51633 1474.56006 0.00068
158 5.04107 1509.31896 1482.25000 0.00067
159 5.05407 1505.32870 1489.95984 0.00067
160 5.06707 1501.57272 1489.95984 0.00067
161 5.08007 1497.97290 1513.21008 0.00066
162 5.09307 1494.50436 1513.21008 0.00066
163 5.10607 1491.15535 1444.00000 0.00069
164 5.11907 1487.93515 1406.25000 0.00071
165 5.13207 1484.82014 1451.60986 0.00069
166 5.14507 1481.78625 1505.43994 0.00066
167 5.15807 1478.82752 1489.95984 0.00067
168 5.17107 1475.94541 1421.29004 0.00070
169 5.18407 1473.13865 1406.25000 0.00071
170 5.19707 1470.38629 1459.24011 0.00069
171 5.21007 1467.68497 1466.88989 0.00068
172 5.22307 1465.03242 1436.41016 0.00070
173 5.23607 1462.43584 1451.60986 0.00069
174 5.24907 1459.87744 1474.56006 0.00068
175 5.26207 1457.35486 1459.24011 0.00069
176 5.27507 1454.86577 1459.24011 0.00069
177 5.28807 1452.41339 1436.41016 0.00070
178 5.30107 1449.98745 1391.28992 0.00072
179 5.31407 1447.58318 1383.84009 0.00072
180 5.32707 1445.19672 1444.00000 0.00069
181 5.34007 1442.82047 1459.24011 0.00069
182 5.35307 1440.42317 1376.40991 0.00073
183 5.36607 1438.01171 1406.25000 0.00071
184 5.37907 1435.63010 1383.84009 0.00072
185 5.39207 1433.39297 1383.84009 0.00072
186 5.40507 1431.11664 1451.60986 0.00069
187 5.41807 1428.79898 1421.29004 0.00070
188 5.43107 1426.50555 1428.83997 0.00070
189 5.44407 1424.33330 1466.88989 0.00068
190 5.45707 1422.36076 1361.61011 0.00073
191 5.47007 1420.40794 1398.76013 0.00071
192 5.48307 1418.47129 1444.00000 0.00069
193 5.49607 1416.55051 1406.25000 0.00071
194 5.50907 1414.64698 1391.28992 0.00072
195 5.52207 1412.75879 1436.41016 0.00070
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1714 25.26907 2839.40322 3003.03979 0.00033
1715 25.28207 2651.04278 2809.00000 0.00036
1716 25.29507 2485.43809 2580.63989 0.00039
1717 25.30807 2359.29107 2460.15991 0.00041
1718 25.32107 2267.23219 2342.56006 0.00043
1719 25.33407 2204.45826 2294.41016 0.00044
1720 25.34707 2165.99643 2106.81006 0.00047
1721 25.36007 2138.96530 2125.20996 0.00047
1722 25.37307 2118.78521 2152.96021 0.00046
1723 25.38607 2103.57448 2134.44019 0.00047
1724 25.39907 2092.26814 2171.55981 0.00046
1725 25.41207 2083.78202 2070.25000 0.00048
1726 25.42507 2077.29330 2106.81006 0.00047
1727 25.43807 2072.75620 2097.63989 0.00048
1728 25.45107 2070.26800 2097.63989 0.00048
1729 25.46407 2069.95579 2125.20996 0.00047
1730 25.47707 2072.19073 2134.44019 0.00047
1731 25.49007 2077.64372 2162.25000 0.00046
1732 25.50307 2087.10858 2171.55981 0.00046
1733 25.51607 2101.86580 2190.23999 0.00046
1734 25.52907 2127.64977 2171.55981 0.00046
1735 25.54207 2161.90227 2256.25000 0.00044
1736 25.55507 2201.84842 2275.29004 0.00044
1737 25.56807 2242.49904 2294.41016 0.00044
1738 25.58107 2262.95820 2342.56006 0.00043
1739 25.59407 2262.21828 2342.56006 0.00043
1740 25.60707 2260.46630 2313.60986 0.00043
1741 25.62007 2271.08070 2342.56006 0.00043
1742 25.63307 2306.15983 2440.36011 0.00041
1743 25.64607 2362.85510 2430.48999 0.00041
1744 25.65907 2457.74296 2530.08984 0.00040
1745 25.67207 2639.91114 2735.29004 0.00037
1746 25.68507 2928.30757 3003.03979 0.00033
1747 25.69807 3334.86277 3433.95972 0.00029
1748 25.71107 3866.17165 3893.76025 0.00026
1749 25.72407 4398.54203 4422.25000 0.00023
1750 25.73707 4672.77695 4664.89063 0.00021
1751 25.75007 4628.02196 4637.60986 0.00022
1752 25.76307 4240.51731 4422.25000 0.00023
1753 25.77607 3871.48433 4121.63965 0.00024
1754 25.78907 3639.93168 3831.61011 0.00026
1755 25.80207 3453.25628 3576.03979 0.00028
1756 25.81507 3248.04253 3306.25000 0.00030
1757 25.82807 2956.44742 3025.00000 0.00033
1758 25.84107 2686.02183 2724.84009 0.00037
1759 25.85407 2465.21131 2401.00000 0.00042
1760 25.86707 2302.88472 2237.29004 0.00045
1761 25.88007 2199.60273 2106.81006 0.00047
1762 25.89307 2134.85998 2016.01013 0.00050
1763 25.90607 2088.33422 2034.00989 0.00049
1764 25.91907 2054.74005 1989.15991 0.00050
1765 25.93207 2029.95249 1971.36011 0.00051
1766 25.94507 2011.63233 1998.09009 0.00050
1767 25.95807 1996.40011 1953.64001 0.00051
1768 25.97107 1983.66489 1953.64001 0.00051
1769 25.98407 1972.78249 1998.09009 0.00050
1770 25.99707 1963.84564 1980.25000 0.00050
1771 26.01007 1956.08980 1936.00000 0.00052
1772 26.02307 1949.10161 1927.21008 0.00052
1773 26.03607 1943.05439 1909.69006 0.00052
1774 26.04907 1937.81532 1918.43994 0.00052
1775 26.06207 1933.19258 1953.64001 0.00051
1776 26.07507 1929.02404 1953.64001 0.00051
1777 26.08807 1925.30748 1971.36011 0.00051
1778 26.10107 1922.23968 2016.01013 0.00050
1779 26.11407 1919.87429 2034.00989 0.00049
1780 26.12707 1917.72057 2025.00000 0.00049
1781 26.14007 1915.73319 1998.09009 0.00050
1782 26.15307 1913.35407 1989.15991 0.00050
1783 26.16607 1910.16068 2034.00989 0.00049
1784 26.17907 1907.03890 1989.15991 0.00050
1785 26.19207 1904.17661 1927.21008 0.00052
1786 26.20507 1901.68989 1953.64001 0.00051
1787 26.21807 1899.27916 1900.95984 0.00053
1788 26.23107 1896.75817 1909.69006 0.00052
1789 26.24407 1894.22355 1944.80981 0.00051
1790 26.25707 1891.87291 1953.64001 0.00051
1791 26.27007 1889.90063 1936.00000 0.00052
1792 26.28307 1888.13565 1944.80981 0.00051
1793 26.29607 1886.51433 1883.56018 0.00053
1794 26.30907 1885.02075 1849.00000 0.00054
1795 26.32207 1883.65012 1806.25000 0.00055
1796 26.33507 1882.38919 1900.95984 0.00053
1797 26.34807 1881.24043 1857.60986 0.00054
1798 26.36107 1880.21101 1849.00000 0.00054
1799 26.37407 1879.22220 1764.00000 0.00057
1800 26.38707 1878.30866 1797.76013 0.00056
1801 26.40007 1877.51470 1918.43994 0.00052
1802 26.41307 1877.08963 1971.36011 0.00051
1803 26.42607 1876.87221 1823.29004 0.00055
1804 26.43907 1877.46546 1755.61011 0.00057
1805 26.45207 1878.44701 1857.60986 0.00054
1806 26.46507 1879.50766 1849.00000 0.00054
1807 26.47807 1879.42046 1849.00000 0.00054
1808 26.49107 1878.17134 1849.00000 0.00054
1809 26.50407 1876.15092 1840.41016 0.00054
1810 26.51707 1874.24514 1874.88989 0.00053
1811 26.53007 1873.03081 1831.83997 0.00055
1812 26.54307 1871.75692 1840.41016 0.00054
1813 26.55607 1870.17914 1789.28992 0.00056
1814 26.56907 1868.77249 1814.75989 0.00055
1815 26.58207 1867.71182 1814.75989 0.00055
1816 26.59507 1866.99306 1831.83997 0.00055
1817 26.60807 1866.41967 1789.28992 0.00056
1818 26.62107 1866.13665 1900.95984 0.00053
1819 26.63407 1866.07388 1806.25000 0.00055
1820 26.64707 1866.19698 1831.83997 0.00055
1821 26.66007 1866.47620 1814.75989 0.00055
1822 26.67307 1866.92531 1857.60986 0.00054
1823 26.68607 1867.52423 1730.55981 0.00058
1824 26.69907 1868.28244 1823.29004 0.00055
1825 26.71207 1869.27315 1874.88989 0.00053
1826 26.72507 1870.46038 1789.28992 0.00056
1827 26.73807 1871.87207 1874.88989 0.00053
1828 26.75107 1873.53276 1823.29004 0.00055
1829 26.76407 1875.56992 1814.75989 0.00055
1830 26.77707 1877.94904 1857.60986 0.00054
1831 26.79007 1880.54722 1840.41016 0.00054
1832 26.80307 1883.50821 1814.75989 0.00055
1833 26.81607 1886.99815 1789.28992 0.00056
1834 26.82907 1891.09522 1840.41016 0.00054
1835 26.84207 1895.79981 1814.75989 0.00055
1836 26.85507 1901.18230 1806.25000 0.00055
1837 26.86807 1907.48341 1857.60986 0.00054
1838 26.88107 1915.10123 1866.24011 0.00054
1839 26.89407 1923.99046 1823.29004 0.00055
1840 26.90707 1934.37004 1857.60986 0.00054
1841 26.92007 1946.56215 1849.00000 0.00054
1842 26.93307 1962.14310 1874.88989 0.00053
1843 26.94607 1981.10341 1909.69006 0.00052
1844 26.95907 2004.60032 1927.21008 0.00052
1845 26.97207 2033.44992 2007.03992 0.00050
1846 26.98507 2073.23413 2070.25000 0.00048
1847 26.99807 2127.28823 2190.23999 0.00046
1848 27.01107 2201.42043 2284.83984 0.00044
1849 27.02407 2304.32900 2460.15991 0.00041
1850 27.03707 2469.69487 2693.61011 0.00037
1851 27.05007 2757.19014 3069.16016 0.00033
1852 27.06307 3205.04340 3576.03979 0.00028
1853 27.07607 3841.64513 4199.04053 0.00024
1854 27.08907 4717.81570 4733.44043 0.00021
1855 27.10207 5636.66898 5112.25000 0.00020
1856 27.11507 6164.79707 5461.21045 0.00018
1857 27.12807 6143.54758 5550.25000 0.00018
1858 27.14107 5424.14825 5329.00000 0.00019
1859 27.15407 4817.39867 5083.69043 0.00020
1860 27.16707 4483.21598 4802.49023 0.00021
1861 27.18007 4283.38845 4435.55957 0.00023
1862 27.19307 4069.41015 4070.43994 0.00025
1863 27.20607 3620.74639 3696.63989 0.00027
1864 27.21907 3164.54757 3283.28979 0.00030
1865 27.23207 2773.37083 2862.25000 0.00035
1866 27.24507 2486.17509 2580.63989 0.00039
1867 27.25807 2310.83272 2371.69019 0.00042
1868 27.27107 2196.85283 2180.89014 0.00046
1869 27.28407 2117.13957 2106.81006 0.00047
1870 27.29707 2061.86686 2070.25000 0.00048
1871 27.31007 2024.41125 1962.48999 0.00051
1872 27.32307 1998.91494 1936.00000 0.00052
1873 27.33607 1979.84092 1918.43994 0.00052
1874 27.34907 1961.56328 1900.95984 0.00053
1875 27.36207 1944.13625 1909.69006 0.00052
1876 27.37507 1927.02239 1883.56018 0.00053
1877 27.38807 1912.75440 1849.00000 0.00054
1878 27.40107 1902.61628 1831.83997 0.00055
1879 27.41407 1894.92665 1892.25000 0.00053
1880 27.42707 1889.24064 1874.88989 0.00053
1881 27.44007 1884.56303 1849.00000 0.00054
1882 27.45307 1882.58145 1857.60986 0.00054
1883 27.46607 1886.29282 1953.64001 0.00051
1884 27.47907 1899.13161 1953.64001 0.00051
1885 27.49207 1920.56722 2052.08984 0.00049
1886 27.50507 1948.74822 2070.25000 0.00048
1887 27.51807 1979.37711 2034.00989 0.00049
1888 27.53107 1987.99670 2143.68994 0.00047
1889 27.54407 1972.52435 2116.00000 0.00047
1890 27.55707 1944.18269 2134.44019 0.00047
1891 27.57007 1919.89466 2097.63989 0.00048
1892 27.58307 1911.57649 1962.48999 0.00051
1893 27.59607 1903.90763 1971.36011 0.00051
1894 27.60907 1892.80044 1953.64001 0.00051
1895 27.62207 1875.54371 1962.48999 0.00051
1896 27.63507 1857.46635 1892.25000 0.00053
1897 27.64807 1844.01237 1780.84009 0.00056
1898 27.66107 1834.31925 1780.84009 0.00056
1899 27.67407 1827.86500 1747.23999 0.00057
1900 27.68707 1823.94155 1755.61011 0.00057
1901 27.70007 1821.37523 1722.25000 0.00058
1902 27.71307 1819.62970 1722.25000 0.00058
1903 27.72607 1818.70164 1755.61011 0.00057
1904 27.73907 1818.14443 1755.61011 0.00057
1905 27.75207 1818.36611 1681.00000 0.00059
1906 27.76507 1818.98186 1713.96008 0.00058
1907 27.77807 1820.00949 1689.20984 0.00059
1908 27.79107 1821.52241 1823.29004 0.00055
1909 27.80407 1823.48120 1780.84009 0.00056
1910 27.81707 1825.89127 1755.61011 0.00057
1911 27.83007 1828.86972 1689.20984 0.00059
1912 27.84307 1832.63910 1689.20984 0.00059
1913 27.85607 1837.15487 1831.83997 0.00055
1914 27.86907 1842.42335 1780.84009 0.00056
1915 27.88207 1848.63792 1772.40991 0.00056
1916 27.89507 1856.21087 1722.25000 0.00058
1917 27.90807 1865.32978 1789.28992 0.00056
1918 27.92107 1876.19414 1866.24011 0.00054
1919 27.93407 1889.17113 1823.29004 0.00055
1920 27.94707 1905.32568 1962.48999 0.00051
1921 27.96007 1926.16820 1953.64001 0.00051
1922 27.97307 1952.35063 1998.09009 0.00050
1923 27.98607 1985.58244 2025.00000 0.00049
1924 27.99907 2029.03923 2070.25000 0.00048
1925 28.01207 2094.45280 2227.84009 0.00045
1926 28.02507 2190.29578 2440.36011 0.00041
1927 28.03807 2334.25499 2580.63989 0.00039
1928 28.05107 2546.01135 2937.64014 0.00034
1929 28.06407 2936.04696 3192.25000 0.00031
1930 28.07707 3485.84013 3588.01025 0.00028
1931 28.09007 4132.59224 3994.23999 0.00025
1932 28.10307 4782.63990 4160.25000 0.00024
1933 28.11607 4992.48971 4290.25000 0.00023
1934 28.12907 4604.95674 4435.55957 0.00023
1935 28.14207 4116.00792 4356.00000 0.00023
1936 28.15507 3765.46944 4160.25000 0.00024
1937 28.16807 3711.82749 3918.75977 0.00026
1938 28.18107 3683.25902 3856.40991 0.00026
1939 28.19407 3547.57588 3636.08984 0.00028
1940 28.20707 3305.55686 3552.15991 0.00028
1941 28.22007 3039.76484 3398.88989 0.00029
1942 28.23307 2929.68572 3294.76025 0.00030
1943 28.24607 2950.78880 3329.29004 0.00030
1944 28.25907 3131.06641 3504.64014 0.00029
1945 28.27207 3472.84980 3806.89014 0.00026
1946 28.28507 3880.51155 4057.69019 0.00025
1947 28.29807 4302.35369 4316.48975 0.00023
1948 28.31107 4760.14733 4475.61035 0.00022
1949 28.32407 4895.10039 4475.61035 0.00022
1950 28.33707 4661.87939 4382.43945 0.00023
1951 28.35007 4156.07510 4212.01025 0.00024
1952 28.36307 3734.19340 3918.75977 0.00026
1953 28.37607 3575.97987 3660.25000 0.00027
1954 28.38907 3448.06397 3469.21021 0.00029
1955 28.40207 3291.77785 3237.61011 0.00031
1956 28.41507 3018.97792 3014.01025 0.00033
1957 28.42807 2719.23996 2756.25000 0.00036
1958 28.44107 2504.27664 2520.04004 0.00040
1959 28.45407 2342.46072 2371.69019 0.00042
1960 28.46707 2217.04274 2171.55981 0.00046
1961 28.48007 2123.45667 1998.09009 0.00050
1962 28.49307 2057.14784 1989.15991 0.00050
1963 28.50607 2022.64990 1944.80981 0.00051
1964 28.51907 2002.92763 1849.00000 0.00054
1965 28.53207 1990.43392 1806.25000 0.00055
1966 28.54507 1976.85948 1797.76013 0.00056
1967 28.55807 1952.84658 1806.25000 0.00055
1968 28.57107 1920.70334 1831.83997 0.00055
1969 28.58407 1890.70982 1789.28992 0.00056
1970 28.59707 1868.97298 1705.68994 0.00059
1971 28.61007 1859.21909 1713.96008 0.00058
1972 28.62307 1852.97875 1764.00000 0.00057
1973 28.63607 1846.71733 1814.75989 0.00055
1974 28.64907 1840.42955 1789.28992 0.00056
1975 28.66207 1837.13444 1772.40991 0.00056
1976 28.67507 1843.77335 1840.41016 0.00054
1977 28.68807 1862.47267 1900.95984 0.00053
1978 28.70107 1897.61523 1936.00000 0.00052
1979 28.71407 1956.79397 1989.15991 0.00050
1980 28.72707 2055.21973 2043.04004 0.00049
1981 28.74007 2167.00657 2061.16016 0.00049
1982 28.75307 2257.84325 2134.44019 0.00047
1983 28.76607 2289.83238 2162.25000 0.00046
1984 28.77907 2179.61645 2125.20996 0.00047
1985 28.79207 2091.91555 2088.48999 0.00048
1986 28.80507 2039.73742 2088.48999 0.00048
1987 28.81807 2027.21812 2079.35986 0.00048
1988 28.83107 2020.36284 2034.00989 0.00049
1989 28.84407 1980.00457 2016.01013 0.00050
1990 28.85707 1924.59811 1892.25000 0.00053
1991 28.87007 1866.65276 1849.00000 0.00054
1992 28.88307 1827.49409 1764.00000 0.00057
1993 28.89607 1803.89241 1747.23999 0.00057
1994 28.90907 1788.37815 1764.00000 0.00057
1995 28.92207 1778.96650 1747.23999 0.00057
1996 28.93507 1774.40542 1738.89001 0.00058
1997 28.94807 1773.60484 1713.96008 0.00058
1998 28.96107 1775.47790 1764.00000 0.00057
1999 28.97407 1780.30061 1689.20984 0.00059
2000 28.98707 1789.90554 1738.89001 0.00058
2001 29.00007 1805.15982 1747.23999 0.00057
2002 29.01307 1828.06329 1789.28992 0.00056
2003 29.02607 1861.31016 1823.29004 0.00055
2004 29.03907 1922.61725 1780.84009 0.00056
2005 29.05207 2023.03297 1874.88989 0.00053
2006 29.06507 2167.87971 2052.08984 0.00049
2007 29.07807 2357.12561 2209.00000 0.00045
2008 29.09107 2567.78656 2265.75977 0.00044
2009 29.10407 2663.40684 2371.69019 0.00042
2010 29.11707 2615.09332 2371.69019 0.00042
2011 29.13007 2453.82129 2294.41016 0.00044
2012 29.14307 2329.27008 2199.61011 0.00045
2013 29.15607 2305.68560 2218.40991 0.00045
2014 29.16907 2314.88895 2256.25000 0.00044
2015 29.18207 2329.45625 2180.89014 0.00046
2016 29.19507 2316.07425 2256.25000 0.00044
2017 29.20807 2321.66015 2294.41016 0.00044
2018 29.22107 2401.14427 2246.76025 0.00045
2019 29.23407 2525.07612 2246.76025 0.00045
2020 29.24707 2651.70274 2361.95996 0.00042
2021 29.26007 2682.46866 2284.83984 0.00044
2022 29.27307 2521.97931 2361.95996 0.00042
2023 29.28607 2362.06544 2275.29004 0.00044
2024 29.29907 2248.03232 2143.68994 0.00047
2025 29.31207 2211.04507 2106.81006 0.00047
2026 29.32507 2191.88126 2152.96021 0.00046
2027 29.33807 2134.27287 2034.00989 0.00049
2028 29.35107 2046.66823 2007.03992 0.00050
2029 29.36407 1942.46375 1936.00000 0.00052
2030 29.37707 1867.05881 1831.83997 0.00055
2031 29.39007 1813.90454 1764.00000 0.00057
2032 29.40307 1776.51484 1730.55981 0.00058
2033 29.41607 1750.73475 1697.44006 0.00059
2034 29.42907 1733.68813 1713.96008 0.00058
2035 29.44207 1721.05977 1697.44006 0.00059
2036 29.45507 1711.00585 1697.44006 0.00059
2037 29.46807 1702.98981 1681.00000 0.00059
2038 29.48107 1696.82230 1656.49011 0.00060
2039 29.49407 1691.95928 1648.35986 0.00061
2040 29.50707 1687.91443 1648.35986 0.00061
2041 29.52007 1684.57344 1747.23999 0.00057
2042 29.53307 1681.86162 1664.63989 0.00060
2043 29.54607 1679.76535 1640.25000 0.00061
2044 29.55907 1678.09171 1648.35986 0.00061
2045 29.57207 1676.79069 1664.63989 0.00060
2046 29.58507 1675.84150 1648.35986 0.00061
2047 29.59807 1675.28602 1632.16016 0.00061
2048 29.61107 1675.10921 1681.00000 0.00059
2049 29.62407 1675.26538 1689.20984 0.00059
2050 29.63707 1675.87279 1640.25000 0.00061
2051 29.65007 1676.84902 1648.35986 0.00061
2052 29.66307 1678.33343 1664.63989 0.00060
2053 29.67607 1680.31115 1689.20984 0.00059
2054 29.68907 1682.82373 1664.63989 0.00060
2055 29.70207 1685.93676 1664.63989 0.00060
2056 29.71507 1689.86412 1672.81018 0.00060
2057 29.72807 1694.78872 1640.25000 0.00061
2058 29.74107 1700.77421 1664.63989 0.00060
2059 29.75407 1708.00908 1730.55981 0.00058
2060 29.76707 1717.02805 1697.44006 0.00059
2061 29.78007 1728.92095 1672.81018 0.00060
2062 29.79307 1744.01136 1755.61011 0.00057
2063 29.80607 1763.29862 1823.29004 0.00055
2064 29.81907 1788.15523 1823.29004 0.00055
2065 29.83207 1826.32798 1883.56018 0.00053
2066 29.84507 1882.39842 1989.15991 0.00050
2067 29.85807 1966.98878 2143.68994 0.00047
2068 29.87107 2091.24086 2284.83984 0.00044
2069 29.88407 2306.87875 2440.36011 0.00041
2070 29.89707 2609.39996 2693.61011 0.00037
2071 29.91007 2949.42404 2883.69019 0.00035
2072 29.92307 3266.58479 2970.25000 0.00034
2073 29.93607 3364.25598 3003.03979 0.00033
2074 29.94907 3163.56084 3025.00000 0.00033
2075 29.96207 2913.94226 2992.09009 0.00033
2076 29.97507 2713.58855 2872.95972 0.00035
2077 29.98807 2647.29038 2735.29004 0.00037
2078 30.00107 2622.88489 2672.89014 0.00037
2079 30.01407 2553.47053 2590.81006 0.00039
2080 30.02707 2433.40580 2401.00000 0.00042
2081 30.04007 2272.85445 2294.41016 0.00044
2082 30.05307 2151.87690 2171.55981 0.00046
2083 30.06607 2072.80234 2134.44019 0.00047
2084 30.07907 2032.16697 2152.96021 0.00046
2085 30.09207 2028.61782 2106.81006 0.00047
2086 30.10507 2073.13955 2218.40991 0.00045
2087 30.11807 2167.35716 2440.36011 0.00041
2088 30.13107 2325.56026 2530.08984 0.00040
2089 30.14407 2568.81104 2840.88989 0.00035
2090 30.15707 2944.02761 3124.81006 0.00032
2091 30.17007 3337.46416 3306.25000 0.00030
2092 30.18307 3641.32080 3552.15991 0.00028
2093 30.19607 3752.07226 3588.01025 0.00028
2094 30.20907 3495.36231 3576.03979 0.00028
2095 30.22207 3278.22646 3516.48999 0.00028
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4333 59.31607 1069.00240 1062.75989 0.00094
4334 59.32907 1067.70497 1115.56006 0.00090
4335 59.34207 1066.44970 1102.23999 0.00091
4336 59.35507 1065.95485 1102.23999 0.00091
4337 59.36807 1066.69786 1089.00000 0.00092
4338 59.38107 1068.79115 1036.84009 0.00096
4339 59.39407 1072.27124 1075.83997 0.00093
4340 59.40707 1077.37749 1062.75989 0.00094
4341 59.42007 1084.08651 1115.56006 0.00090
4342 59.43307 1091.82408 1095.60986 0.00091
4343 59.44607 1100.49710 1115.56006 0.00090
4344 59.45907 1110.01219 1149.21008 0.00087
4345 59.47207 1120.34812 1190.25000 0.00084
4346 59.48507 1130.56429 1232.00989 0.00081
4347 59.49807 1140.85269 1183.36011 0.00085
4348 59.51107 1151.08843 1190.25000 0.00084
4349 59.52407 1160.54761 1183.36011 0.00085
4350 59.53707 1168.80687 1197.15991 0.00084
4351 59.55007 1175.72940 1149.21008 0.00087
4352 59.56307 1181.05928 1218.01013 0.00082
4353 59.57607 1184.02865 1232.00989 0.00081
4354 59.58907 1184.09938 1197.15991 0.00084
4355 59.60207 1181.90766 1204.09009 0.00083
4356 59.61507 1177.49130 1197.15991 0.00084
4357 59.62807 1170.90153 1176.48999 0.00085
4358 59.64107 1162.19743 1183.36011 0.00085
4359 59.65407 1152.37325 1156.00000 0.00087
4360 59.66707 1141.68241 1128.95984 0.00089
4361 59.68007 1130.33368 1095.60986 0.00091
4362 59.69307 1118.88223 1095.60986 0.00091
4363 59.70607 1107.61782 1089.00000 0.00092
4364 59.71907 1096.60146 1024.00000 0.00098
4365 59.73207 1085.95477 1043.28992 0.00096
4366 59.74507 1075.80171 1049.76013 0.00095
4367 59.75807 1066.10571 1056.25000 0.00095
4368 59.77107 1056.82725 1036.84009 0.00096
4369 59.78407 1048.04008 1024.00000 0.00098
4370 59.79707 1039.74760 979.68994 0.00102
4371 59.81007 1031.97801 967.21002 0.00103
4372 59.82307 1024.75035 985.95996 0.00101
4373 59.83607 1018.13811 948.63995 0.00105
4374 59.84907 1012.19499 973.44006 0.00103
4375 59.86207 1006.99585 954.81000 0.00105
4376 59.87507 1002.58551 906.01001 0.00110
4377 59.88807 998.94866 894.00995 0.00112
4378 59.90107 996.14624 906.01001 0.00110
4379 59.91407 994.13445 942.49005 0.00106
4380 59.92707 992.97002 942.49005 0.00106
4381 59.94007 992.55549 900.00000 0.00111
4382 59.95307 992.89388 906.01001 0.00110
4383 59.96607 993.93741 912.04004 0.00110

#==============================================================================
# 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
;
_vrf_GEOM001_I                   
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Topas is used for Rietveld refinement. 
The list of bonds generated by Topas is not suitable for checkcif
;
_vrf_GEOM002_I                   
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
 LRESPONSE: Topas is used for Rietveld refinement. 
The list of bonds generated by Topas is not suitable for checkcif
;
_vrf_GEOM003_I                   
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Topas is used for Rietveld refinement. 
The list of bonds generated by Topas is not suitable for checkcif
;
_vrf_GEOM006_I                   
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Topas is used for Rietveld refinement. 
The list of angles generated by Topas is not suitable for checkcif
;
_vrf_GEOM007_I                   
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Topas is used for Rietveld refinement. 
The list of angles generated by Topas is not suitable for checkcif
;
# end Validation Reply Form
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
