# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_DCDnitrate
_database_code_depnum_ccdc_archive 'CCDC 2128518'
loop_
_audit_author_name
_audit_author_address
'Lucia Casali'
;University of Bologna
Italy
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;


#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'Cu1 C4 N10 H12 O8'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'Cu1 C4 N10 H12 O8'
_chemical_formula_weight         391.7458
_cell_formula_units_Z            1
_pd_char_colour                  'light blue'
_exptl_crystal_density_diffrn    1.878
_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     1.54180
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0544
_pd_proc_ls_prof_wR_factor       0.0714
_pd_proc_ls_prof_wR_expected     0.0117
_refine_ls_R_I_factor            0.0418
_refine_ls_goodness_of_fit_all   6.09359
_refine_ls_shift/su_max          0
_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                   10.822162
_cell_length_b                   6.931767
_cell_length_c                   5.156001
_cell_angle_alpha                67.2358
_cell_angle_beta                 102.79751
_cell_angle_gamma                99.69353
_cell_volume                     346.324853
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-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
Cu1 Cu 1 0 0 0 0.5 0.93333
N1 N 2 -0.293003 -0.1365 -0.3088 1 1.4943
O1 O 2 -0.358194 -0.264 -0.4147 1 1.4943
O2 O 2 -0.34398 -0.07976 -0.1563 1 1.4943
O3 O 2 -0.183599 -0.0774 -0.3429 1 1.4943
O4 O 2 -0.08484 -0.22355 0.3126 1 1.4943
C1 C 2 0.128015 -0.31171 -0.11522 1 1.4943
C2 C 2 0.318015 -0.36002 -0.19994 1 1.4943
N5 N 2 0.078227 -0.21229 -0.03858 1 1.4943
N2 N 2 0.1958 -0.41533 -0.18452 1 1.4943
N3 N 2 0.385612 -0.4458 -0.30684 1 1.4943
N4 N 2 0.374938 -0.21243 -0.10235 1 1.4943
H5 H 2 0.344646 -0.55966 -0.38068 1 1.79316
H6 H 2 0.477741 -0.39848 -0.31525 1 1.79316
H3 H 2 0.466041 -0.16674 -0.10997 1 1.79316
H4 H 2 0.324841 -0.14783 -0.01939 1 1.79316
H1 H 2 -0.1125 -0.2005 0.4687 1 1.79316
H2 H 2 -0.1365 -0.3475 0.2805 1 1.79316


#==============================================================================
# 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 2.99607 4256.79542 4173.15967 0.00024
2 3.00907 4238.06817 4173.15967 0.00024
3 3.02207 4219.61910 4134.49023 0.00024
4 3.03507 4201.44351 4147.36035 0.00024
5 3.04807 4183.53682 4225.00000 0.00024
6 3.06107 4165.89452 4160.25000 0.00024
7 3.07407 4148.51218 4108.80957 0.00024
8 3.08707 4131.38546 4057.69019 0.00025
9 3.10007 4114.51008 3981.60986 0.00025
10 3.11307 4097.88187 3981.60986 0.00025
11 3.12607 4081.49670 4006.88989 0.00025
12 3.13907 4065.35054 4032.25000 0.00025
13 3.15207 4049.43942 4057.69019 0.00025
14 3.16507 4033.75945 4044.95972 0.00025
15 3.17807 4018.30680 4019.56030 0.00025
16 3.19107 4003.07772 3969.00000 0.00025
17 3.20407 3988.06851 3931.29004 0.00025
18 3.21707 3973.27555 4032.25000 0.00025
19 3.23007 3958.69528 3956.41016 0.00025
20 3.24307 3944.32420 3956.41016 0.00025
21 3.25607 3930.15888 3881.28979 0.00026
22 3.26907 3916.19594 3868.84009 0.00026
23 3.28207 3902.43206 3918.75977 0.00026
24 3.29507 3888.86398 3931.29004 0.00025
25 3.30807 3875.48851 3893.76025 0.00026
26 3.32107 3862.30250 3881.28979 0.00026
27 3.33407 3849.30285 3868.84009 0.00026
28 3.34707 3836.48652 3819.23999 0.00026
29 3.36007 3823.85054 3881.28979 0.00026
30 3.37307 3811.39196 3819.23999 0.00026
31 3.38607 3799.10790 3782.25000 0.00026
32 3.39907 3786.99554 3794.55981 0.00026
33 3.41207 3775.05207 3831.61011 0.00026
34 3.42507 3763.27476 3745.44019 0.00027
35 3.43807 3751.66092 3757.68994 0.00027
36 3.45107 3740.20791 3721.00000 0.00027
37 3.46407 3728.91312 3745.44019 0.00027
38 3.47707 3717.77398 3721.00000 0.00027
39 3.49007 3706.78800 3660.25000 0.00027
40 3.50307 3695.95269 3612.00977 0.00028
41 3.51607 3685.26563 3612.00977 0.00028
42 3.52907 3674.72442 3672.35986 0.00027
43 3.54207 3664.32671 3648.16016 0.00027
44 3.55507 3654.07020 3624.04004 0.00028
45 3.56807 3643.95260 3672.35986 0.00027
46 3.58107 3633.97169 3660.25000 0.00027
47 3.59407 3624.12527 3564.09009 0.00028
48 3.60707 3614.41117 3564.09009 0.00028
49 3.62007 3604.82727 3588.01025 0.00028
50 3.63307 3595.37147 3600.00000 0.00028
51 3.64607 3586.04173 3588.01025 0.00028
52 3.65907 3576.83602 3624.04004 0.00028
53 3.67207 3567.75234 3672.35986 0.00027
54 3.68507 3558.78874 3636.08984 0.00028
55 3.69807 3549.94330 3600.00000 0.00028
56 3.71107 3541.21412 3624.04004 0.00028
57 3.72407 3532.59935 3552.15991 0.00028
58 3.73707 3524.09713 3445.69019 0.00029
59 3.75007 3515.70568 3504.64014 0.00029
60 3.76307 3507.42322 3504.64014 0.00029
61 3.77607 3499.24801 3516.48999 0.00028
62 3.78907 3491.17832 3516.48999 0.00028
63 3.80207 3483.21246 3504.64014 0.00029
64 3.81507 3475.34879 3528.36011 0.00028
65 3.82807 3467.58565 3481.00000 0.00029
66 3.84107 3459.92144 3504.64014 0.00029
67 3.85407 3452.35458 3516.48999 0.00028
68 3.86707 3444.88351 3552.15991 0.00028
69 3.88007 3437.50670 3457.43994 0.00029
70 3.89307 3430.22263 3422.25000 0.00029
71 3.90607 3423.02982 3481.00000 0.00029
72 3.91907 3415.92682 3516.48999 0.00028
73 3.93207 3408.91217 3481.00000 0.00029
74 3.94507 3401.98447 3410.56006 0.00029
75 3.95807 3395.14233 3481.00000 0.00029
76 3.97107 3388.38437 3552.15991 0.00028
77 3.98407 3381.70925 3457.43994 0.00029
78 3.99707 3375.11563 3504.64014 0.00029
79 4.01007 3368.60221 3445.69019 0.00029
80 4.02307 3362.16771 3387.23999 0.00030
81 4.03607 3355.81085 3375.60986 0.00030
82 4.04907 3349.53040 3422.25000 0.00029
83 4.06207 3343.32512 3329.29004 0.00030
84 4.07507 3337.19381 3387.23999 0.00030
85 4.08807 3331.13527 3387.23999 0.00030
86 4.10107 3325.14835 3375.60986 0.00030
87 4.11407 3319.23188 3445.69019 0.00029
88 4.12707 3313.38474 3387.23999 0.00030
89 4.14007 3307.60581 3317.75977 0.00030
90 4.15307 3301.89399 3364.00000 0.00030
91 4.16607 3296.24819 3352.41016 0.00030
92 4.17907 3290.66736 3237.61011 0.00031
93 4.19207 3285.15045 3283.28979 0.00030
94 4.20507 3279.69642 3317.75977 0.00030
95 4.21807 3274.30426 3329.29004 0.00030
96 4.23107 3268.97297 3294.76025 0.00030
97 4.24407 3263.70157 3364.00000 0.00030
98 4.25707 3258.48908 3249.00000 0.00031
99 4.27007 3253.33456 3271.84009 0.00031
100 4.28307 3248.23706 3283.28979 0.00030
101 4.29607 3243.19566 3180.96021 0.00031
102 4.30907 3238.20944 3283.28979 0.00030
103 4.32207 3233.27752 3260.40991 0.00031
104 4.33507 3228.39901 3317.75977 0.00030
105 4.34807 3223.57304 3352.41016 0.00030
106 4.36107 3218.79875 3306.25000 0.00030
107 4.37407 3214.07531 3375.60986 0.00030
108 4.38707 3209.40188 3260.40991 0.00031
109 4.40007 3204.77765 3203.55981 0.00031
110 4.41307 3200.20181 3192.25000 0.00031
111 4.42607 3195.67358 3260.40991 0.00031
112 4.43907 3191.19217 3203.55981 0.00031
113 4.45207 3186.75682 3169.68994 0.00032
114 4.46507 3182.36677 3192.25000 0.00031
115 4.47807 3178.02128 3306.25000 0.00030
116 4.49107 3173.71962 3340.83984 0.00030
117 4.50407 3169.46106 3249.00000 0.00031
118 4.51707 3165.24489 3249.00000 0.00031
119 4.53007 3161.07043 3180.96021 0.00031
120 4.54307 3156.93697 3226.23999 0.00031
121 4.55607 3152.84384 3294.76025 0.00030
122 4.56907 3148.79038 3271.84009 0.00031
123 4.58207 3144.77592 3249.00000 0.00031
124 4.59507 3140.79982 3237.61011 0.00031
125 4.60807 3136.86145 3136.00000 0.00032
126 4.62107 3132.96018 3113.63989 0.00032
127 4.63407 3129.09539 3113.63989 0.00032
128 4.64707 3125.26647 3014.01025 0.00033
129 4.66007 3121.47282 3069.16016 0.00033
130 4.67307 3117.71386 3102.48999 0.00032
131 4.68607 3113.98901 3113.63989 0.00032
132 4.69907 3110.29769 3158.44019 0.00032
133 4.71207 3106.63935 3158.44019 0.00032
134 4.72507 3103.01342 3136.00000 0.00032
135 4.73807 3099.41937 3113.63989 0.00032
136 4.75107 3095.85666 3113.63989 0.00032
137 4.76407 3092.32476 3147.20972 0.00032
138 4.77707 3088.82315 3113.63989 0.00032
139 4.79007 3085.35132 3080.25000 0.00032
140 4.80307 3081.90876 3069.16016 0.00033
141 4.81607 3078.49498 3080.25000 0.00032
142 4.82907 3075.10950 3102.48999 0.00032
143 4.84207 3071.75182 3102.48999 0.00032
144 4.85507 3068.42149 3147.20972 0.00032
145 4.86807 3065.11802 3124.81006 0.00032
146 4.88107 3061.84096 3080.25000 0.00032
147 4.89407 3058.58987 3069.16016 0.00033
148 4.90707 3055.36430 3080.25000 0.00032
149 4.92007 3052.16380 3069.16016 0.00033
150 4.93307 3048.98796 3080.25000 0.00032
151 4.94607 3045.83633 3113.63989 0.00032
152 4.95907 3042.70852 3080.25000 0.00032
153 4.97207 3039.60411 3047.04004 0.00033
154 4.98507 3036.52269 3058.08984 0.00033
155 4.99807 3033.46386 3025.00000 0.00033
156 5.01107 3030.42724 3058.08984 0.00033
157 5.02407 3027.41244 3124.81006 0.00032
158 5.03707 3024.41908 3091.35986 0.00032
159 5.05007 3021.44679 3058.08984 0.00033
160 5.06307 3018.49520 3069.16016 0.00033
161 5.07607 3015.56394 3047.04004 0.00033
162 5.08907 3012.65267 3025.00000 0.00033
163 5.10207 3009.76103 2992.09009 0.00033
164 5.11507 3006.88868 2981.15991 0.00034
165 5.12807 3004.03528 3003.03979 0.00033
166 5.14107 3001.20050 3036.00977 0.00033
167 5.15407 2998.38400 3047.04004 0.00033
168 5.16707 2995.58547 3014.01025 0.00033
169 5.18007 2992.80459 2992.09009 0.00033
170 5.19307 2990.04104 2970.25000 0.00034
171 5.20607 2987.29452 2905.21021 0.00034
172 5.21907 2984.56472 2937.64014 0.00034
173 5.23207 2981.85136 3003.03979 0.00033
174 5.24507 2979.15413 2981.15991 0.00034
175 5.25807 2976.47274 3003.03979 0.00033
176 5.27107 2973.80692 2981.15991 0.00034
177 5.28407 2971.15639 2970.25000 0.00034
178 5.29707 2968.52086 2948.48999 0.00034
179 5.31007 2965.90008 2916.00000 0.00034
180 5.32307 2963.29378 2894.43994 0.00035
181 5.33607 2960.70169 3036.00977 0.00033
182 5.34907 2958.12356 3036.00977 0.00033
183 5.36207 2955.55913 2937.64014 0.00034
184 5.37507 2953.00817 2937.64014 0.00034
185 5.38807 2950.47043 2959.36011 0.00034
186 5.40107 2947.94566 3003.03979 0.00033
187 5.41407 2945.43363 2872.95972 0.00035
188 5.42707 2942.93410 2937.64014 0.00034
189 5.44007 2940.44687 2916.00000 0.00034
190 5.45307 2937.97168 2894.43994 0.00035
191 5.46607 2935.50834 2916.00000 0.00034
192 5.47907 2933.05661 2959.36011 0.00034
193 5.49207 2930.61629 2830.23999 0.00035
194 5.50507 2928.18717 2959.36011 0.00034
195 5.51807 2925.76905 2894.43994 0.00035
196 5.53107 2923.36172 2872.95972 0.00035
197 5.54407 2920.96497 2905.21021 0.00034
198 5.55707 2918.57863 2883.69019 0.00035
199 5.57007 2916.20250 2905.21021 0.00034
200 5.58307 2913.83638 2830.23999 0.00035
201 5.59607 2911.48009 2894.43994 0.00035
202 5.60907 2909.13346 2809.00000 0.00036
203 5.62207 2906.79630 2905.21021 0.00034
204 5.63507 2904.46844 2862.25000 0.00035
205 5.64807 2902.14971 2981.15991 0.00034
206 5.66107 2899.83993 2809.00000 0.00036
207 5.67407 2897.53894 2905.21021 0.00034
208 5.68707 2895.24658 2766.75977 0.00036
209 5.70007 2892.96269 2883.69019 0.00035
210 5.71307 2890.68711 2894.43994 0.00035
211 5.72607 2888.41969 2970.25000 0.00034
212 5.73907 2886.16027 2872.95972 0.00035
213 5.75207 2883.90871 2830.23999 0.00035
214 5.76507 2881.66485 2872.95972 0.00035
215 5.77807 2879.42857 2894.43994 0.00035
216 5.79107 2877.19971 2862.25000 0.00035
217 5.80407 2874.97814 2851.56006 0.00035
218 5.81707 2872.76372 2862.25000 0.00035
219 5.83007 2870.55633 2862.25000 0.00035
220 5.84307 2868.35582 2830.23999 0.00035
221 5.85607 2866.16208 2798.41016 0.00036
222 5.86907 2863.97498 2809.00000 0.00036
223 5.88207 2861.79439 2830.23999 0.00035
224 5.89507 2859.62020 2872.95972 0.00035
225 5.90807 2857.45228 2851.56006 0.00035
226 5.92107 2855.29053 2851.56006 0.00035
227 5.93407 2853.13482 2819.60986 0.00035
228 5.94707 2850.98505 2883.69019 0.00035
229 5.96007 2848.84111 2798.41016 0.00036
230 5.97307 2846.70289 2756.25000 0.00036
231 5.98607 2844.57028 2766.75977 0.00036
232 5.99907 2842.44319 2830.23999 0.00035
233 6.01207 2840.32152 2704.00000 0.00037
234 6.02507 2838.20516 2766.75977 0.00036
235 6.03807 2836.09402 2787.83984 0.00036
236 6.05107 2833.98800 2756.25000 0.00036
237 6.06407 2831.88702 2809.00000 0.00036
238 6.07707 2829.79099 2777.29004 0.00036
239 6.09007 2827.69981 2777.29004 0.00036
240 6.10307 2825.61340 2819.60986 0.00035
241 6.11607 2823.53167 2798.41016 0.00036
242 6.12907 2821.45455 2787.83984 0.00036
243 6.14207 2819.38195 2809.00000 0.00036
244 6.15507 2817.31379 2798.41016 0.00036
245 6.16807 2815.25000 2798.41016 0.00036
246 6.18107 2813.19050 2745.76025 0.00036
247 6.19407 2811.13521 2693.61011 0.00037
248 6.20707 2809.08407 2704.00000 0.00037
249 6.22007 2807.03701 2693.61011 0.00037
250 6.23307 2804.99396 2714.40991 0.00037
251 6.24607 2802.95484 2704.00000 0.00037
252 6.25907 2800.91960 2693.61011 0.00037
253 6.27207 2798.88817 2714.40991 0.00037
254 6.28507 2796.86049 2745.76025 0.00036
255 6.29807 2794.83650 2724.84009 0.00037
256 6.31107 2792.81614 2631.68994 0.00038
257 6.32407 2790.79935 2704.00000 0.00037
258 6.33707 2788.78608 2777.29004 0.00036
259 6.35007 2786.77626 2724.84009 0.00037
260 6.36307 2784.76986 2745.76025 0.00036
261 6.37607 2782.76682 2766.75977 0.00036
262 6.38907 2780.76708 2724.84009 0.00037
263 6.40207 2778.77060 2724.84009 0.00037
264 6.41507 2776.77733 2724.84009 0.00037
265 6.42807 2774.78723 2693.61011 0.00037
266 6.44107 2772.80024 2693.61011 0.00037
267 6.45407 2770.81634 2766.75977 0.00036
268 6.46707 2768.83546 2787.83984 0.00036
269 6.48007 2766.85758 2756.25000 0.00036
270 6.49307 2764.88266 2693.61011 0.00037
271 6.50607 2762.91064 2652.25000 0.00038
272 6.51907 2760.94151 2735.29004 0.00037
273 6.53207 2758.97522 2745.76025 0.00036
274 6.54507 2757.01173 2704.00000 0.00037
275 6.55807 2755.05102 2652.25000 0.00038
276 6.57107 2753.09305 2662.55981 0.00038
277 6.58407 2751.13779 2704.00000 0.00037
278 6.59707 2749.18521 2714.40991 0.00037
279 6.61007 2747.23528 2672.89014 0.00037
280 6.62307 2745.28797 2672.89014 0.00037
281 6.63607 2743.34326 2704.00000 0.00037
282 6.64907 2741.40111 2652.25000 0.00038
283 6.66207 2739.46151 2756.25000 0.00036
284 6.67507 2737.52443 2683.23999 0.00037
285 6.68807 2735.58985 2631.68994 0.00038
286 6.70107 2733.65774 2611.20996 0.00038
287 6.71407 2731.72808 2641.96021 0.00038
288 6.72707 2729.80086 2683.23999 0.00037
289 6.74007 2727.87606 2662.55981 0.00038
290 6.75307 2725.95365 2621.44019 0.00038
291 6.76607 2724.03363 2735.29004 0.00037
292 6.77907 2722.11597 2641.96021 0.00038
293 6.79207 2720.20065 2672.89014 0.00037
294 6.80507 2718.28767 2724.84009 0.00037
295 6.81807 2716.37701 2662.55981 0.00038
296 6.83107 2714.46866 2683.23999 0.00037
297 6.84407 2712.56260 2601.00000 0.00038
298 6.85707 2710.65883 2590.81006 0.00039
299 6.87007 2708.75734 2683.23999 0.00037
300 6.88307 2706.85810 2672.89014 0.00037
301 6.89607 2704.96204 2570.48999 0.00039
302 6.90907 2703.07071 2631.68994 0.00038
303 6.92207 2701.18526 2631.68994 0.00038
304 6.93507 2699.30734 2621.44019 0.00038
305 6.94807 2697.43603 2631.68994 0.00038
306 6.96107 2695.57135 2590.81006 0.00039
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1815 26.57807 4820.75077 5026.81006 0.00020
1816 26.59107 4824.11818 4928.03955 0.00020
1817 26.60407 4828.31113 5026.81006 0.00020
1818 26.61707 4833.25383 5083.69043 0.00020
1819 26.63007 4838.75156 4914.00977 0.00020
1820 26.64307 4844.54045 4956.16016 0.00020
1821 26.65607 4850.60728 5026.81006 0.00020
1822 26.66907 4857.97278 5012.64063 0.00020
1823 26.68207 4866.65541 5055.20996 0.00020
1824 26.69507 4876.13908 5041.00000 0.00020
1825 26.70807 4886.56748 5097.96045 0.00020
1826 26.72107 4898.30313 5097.96045 0.00020
1827 26.73407 4911.62287 5012.64063 0.00020
1828 26.74707 4926.62002 5069.43945 0.00020
1829 26.76007 4943.61632 5299.84033 0.00019
1830 26.77307 4963.28625 5343.60986 0.00019
1831 26.78607 4986.93721 5270.75977 0.00019
1832 26.79907 5014.65128 5343.60986 0.00019
1833 26.81207 5047.40949 5270.75977 0.00019
1834 26.82507 5086.46644 5343.60986 0.00019
1835 26.83807 5140.17939 5431.68945 0.00018
1836 26.85107 5216.22784 5550.25000 0.00018
1837 26.86407 5330.01779 5700.25000 0.00018
1838 26.87707 5498.85166 5913.61035 0.00017
1839 26.89007 5800.10337 6193.68945 0.00016
1840 26.90307 6261.35570 6544.81006 0.00015
1841 26.91607 6898.86081 6938.89063 0.00014
1842 26.92907 7743.09447 7534.24072 0.00013
1843 26.94207 8919.62406 8611.84082 0.00012
1844 26.95507 10602.88513 9781.20996 0.00010
1845 26.96807 12861.28256 11750.56055 0.00009
1846 26.98107 15712.13819 14713.69043 0.00007
1847 26.99407 19150.43103 18360.25000 0.00005
1848 27.00707 22033.93461 21667.83984 0.00005
1849 27.02007 23270.81991 23500.89063 0.00004
1850 27.03307 22638.54071 22500.00000 0.00004
1851 27.04607 20048.92053 19488.16211 0.00005
1852 27.05907 17531.70841 16615.20898 0.00006
1853 27.07207 15880.03570 15030.75977 0.00007
1854 27.08507 14688.82885 14161.00000 0.00007
1855 27.09807 13512.92729 12950.44043 0.00008
1856 27.11107 11467.61755 10941.16016 0.00009
1857 27.12407 9560.90466 8930.25000 0.00011
1858 27.13707 8008.39219 7516.88965 0.00013
1859 27.15007 6934.10019 6642.25000 0.00015
1860 27.16307 6434.82127 6480.25000 0.00015
1861 27.17607 6244.10179 6561.00000 0.00015
1862 27.18907 6208.69681 6625.96045 0.00015
1863 27.20207 6280.04746 6756.83936 0.00015
1864 27.21507 6427.61191 7106.49072 0.00014
1865 27.22807 6651.35401 7516.88965 0.00013
1866 27.24107 7006.12241 8010.25000 0.00012
1867 27.25407 7662.04328 8817.20996 0.00011
1868 27.26707 8727.44701 9840.63965 0.00010
1869 27.28007 10323.80859 11363.55957 0.00009
1870 27.29307 12701.21746 13340.25000 0.00007
1871 27.30607 16259.83725 15876.00000 0.00006
1872 27.31907 21002.14031 19712.15820 0.00005
1873 27.33207 27263.18461 25249.20898 0.00004
1874 27.34507 35642.79120 33014.89063 0.00003
1875 27.35807 48039.71516 44058.00781 0.00002
1876 27.37107 62868.74879 57840.25000 0.00002
1877 27.38407 78140.06623 71984.88281 0.00001
1878 27.39707 91464.44115 82541.28125 0.00001
1879 27.41007 92483.41575 84972.25000 0.00001
1880 27.42307 84884.23580 78961.00000 0.00001
1881 27.43607 73390.41566 69274.25000 0.00001
1882 27.44907 62659.24941 60565.21484 0.00002
1883 27.46207 58210.15398 55319.03906 0.00002
1884 27.47507 54737.76618 51847.28906 0.00002
1885 27.48807 50573.59749 48092.49219 0.00002
1886 27.50107 44830.36564 43681.00000 0.00002
1887 27.51407 40758.90791 41616.00000 0.00002
1888 27.52707 40047.82207 41984.00781 0.00002
1889 27.54007 42285.75653 44732.25000 0.00002
1890 27.55307 44962.32332 47611.23828 0.00002
1891 27.56607 46731.25886 48929.43750 0.00002
1892 27.57907 45512.56986 47654.89063 0.00002
1893 27.59207 39755.06525 43472.25000 0.00002
1894 27.60507 34147.25032 38181.15625 0.00003
1895 27.61807 29624.95789 33014.89063 0.00003
1896 27.63107 26499.21671 29104.36133 0.00003
1897 27.64407 23790.23492 25312.81250 0.00004
1898 27.65707 19919.74781 20764.81250 0.00005
1899 27.67007 15886.07903 16563.68945 0.00006
1900 27.68307 12172.44853 13087.36035 0.00008
1901 27.69607 9392.74453 10424.41016 0.00010
1902 27.70907 7955.62138 8686.23926 0.00012
1903 27.72207 7125.35575 7885.44043 0.00013
1904 27.73507 6723.45010 7378.81006 0.00014
1905 27.74807 6593.79748 7208.01025 0.00014
1906 27.76107 6637.30976 7106.49072 0.00014
1907 27.77407 6799.74209 7089.63965 0.00014
1908 27.78707 7119.15510 7191.04053 0.00014
1909 27.80007 7621.04728 7447.69043 0.00013
1910 27.81307 8335.11810 8064.04053 0.00012
1911 27.82607 9306.11751 8854.80957 0.00011
1912 27.83907 10650.79681 10000.00000 0.00010
1913 27.85207 12312.42661 11449.00000 0.00009
1914 27.86507 13841.21007 12836.89063 0.00008
1915 27.87807 14904.29712 14161.00000 0.00007
1916 27.89107 15059.67850 14304.15918 0.00007
1917 27.90407 13978.73069 13525.69043 0.00007
1918 27.91707 12881.77033 12723.84082 0.00008
1919 27.93007 12046.17923 12321.00000 0.00008
1920 27.94307 11730.05214 12122.00977 0.00008
1921 27.95607 11728.71084 12611.29102 0.00008
1922 27.96907 11781.82296 12746.41016 0.00008
1923 27.98207 12134.12743 13271.03906 0.00008
1924 27.99507 13247.22589 14424.00977 0.00007
1925 28.00807 15642.38680 16103.61035 0.00006
1926 28.02107 19373.23909 19209.96094 0.00005
1927 28.03407 24627.06569 23963.04102 0.00004
1928 28.04707 32114.46146 30765.15820 0.00003
1929 28.06007 43006.03465 40925.29297 0.00002
1930 28.07307 56007.36624 53870.41406 0.00002
1931 28.08607 69536.57424 67132.81250 0.00001
1932 28.09907 81013.71786 77172.83594 0.00001
1933 28.11207 82191.31664 79185.95313 0.00001
1934 28.12507 75737.42113 72576.35938 0.00001
1935 28.13807 65146.74963 62350.08984 0.00002
1936 28.15107 54551.17236 52900.00000 0.00002
1937 28.16407 49258.28367 47262.75781 0.00002
1938 28.17707 44599.80726 42807.60938 0.00002
1939 28.19007 39100.95107 36864.00000 0.00003
1940 28.20307 31668.11255 29172.64063 0.00003
1941 28.21607 23681.98507 21933.61133 0.00005
1942 28.22907 17664.32758 16589.44141 0.00006
1943 28.24207 13598.87160 13595.55957 0.00007
1944 28.25507 11627.34383 12633.76074 0.00008
1945 28.26807 11613.96719 13110.25000 0.00008
1946 28.28107 12777.90896 14496.16016 0.00007
1947 28.29407 15026.61721 16666.81250 0.00006
1948 28.30707 18939.31497 19768.36133 0.00005
1949 28.32007 24382.23559 24649.00000 0.00004
1950 28.33307 31729.39707 32076.81250 0.00003
1951 28.34607 41445.72062 42559.69141 0.00002
1952 28.35907 56011.53427 57073.20703 0.00002
1953 28.37207 73258.69873 75240.48438 0.00001
1954 28.38507 90768.26592 93697.21094 0.00001
1955 28.39807 106274.24713 107452.82813 0.00001
1956 28.41107 109031.69950 111957.16406 0.00001
1957 28.42407 102748.17366 107190.75781 0.00001
1958 28.43707 93298.36357 97906.40625 0.00001
1959 28.45007 85873.29002 91204.00000 0.00001
1960 28.46307 87150.12797 90120.04688 0.00001
1961 28.47607 90708.54582 92964.00781 0.00001
1962 28.48907 93147.86691 96162.01563 0.00001
1963 28.50207 91655.75086 94310.41406 0.00001
1964 28.51507 81697.39750 85205.60938 0.00001
1965 28.52807 68632.94380 71770.40625 0.00001
1966 28.54107 55425.28176 57792.15625 0.00002
1967 28.55407 44717.95497 47002.24219 0.00002
1968 28.56707 39358.24482 40844.41406 0.00002
1969 28.58007 35713.28590 36748.89063 0.00003
1970 28.59307 31534.42078 31719.61133 0.00003
1971 28.60607 26091.58349 25217.44141 0.00004
1972 28.61907 19144.43724 18632.25000 0.00005
1973 28.63207 14300.57733 13595.55957 0.00007
1974 28.64507 10905.36220 10465.29102 0.00010
1975 28.65807 8735.99432 8742.25000 0.00011
1976 28.67107 7540.85380 7867.68945 0.00013
1977 28.68407 6989.53449 7276.09033 0.00014
1978 28.69707 6644.05222 6855.84033 0.00015
1979 28.71007 6405.08960 6691.24072 0.00015
1980 28.72307 6228.37107 6625.96045 0.00015
1981 28.73607 6092.24668 6416.00977 0.00016
1982 28.74907 5984.05977 6241.00000 0.00016
1983 28.76207 5894.00829 6225.21045 0.00016
1984 28.77507 5819.96135 6068.41016 0.00016
1985 28.78807 5760.54356 6115.23975 0.00016
1986 28.80107 5714.58757 6099.60986 0.00016
1987 28.81407 5678.48559 6209.44043 0.00016
1988 28.82707 5651.30341 6068.41016 0.00016
1989 28.84007 5633.32091 5990.76025 0.00017
1990 28.85307 5624.82431 5990.76025 0.00017
1991 28.86607 5625.93525 6006.25000 0.00017
1992 28.87907 5636.17691 6099.60986 0.00016
1993 28.89207 5656.77769 5990.76025 0.00017
1994 28.90507 5690.05522 6146.56006 0.00016
1995 28.91807 5741.05532 6177.95996 0.00016
1996 28.93107 5811.43217 6256.80957 0.00016
1997 28.94407 5904.68090 6432.03955 0.00016
1998 28.95707 6034.72268 6544.81006 0.00015
1999 28.97007 6220.27050 6806.25000 0.00015
2000 28.98307 6487.70053 6972.25000 0.00014
2001 28.99607 6865.82742 7621.29053 0.00013
2002 29.00907 7480.50859 8082.01025 0.00012
2003 29.02207 8425.61235 9025.00000 0.00011
2004 29.03507 9706.12274 10060.09082 0.00010
2005 29.04807 11360.65780 11491.83887 0.00009
2006 29.06107 13651.56534 13294.09082 0.00008
2007 29.07407 16880.21827 15800.48926 0.00006
2008 29.08707 21180.79038 19656.03906 0.00005
2009 29.10007 26571.46675 24869.28906 0.00004
2010 29.11307 32938.76380 31293.60742 0.00003
2011 29.12607 38215.20104 38220.25000 0.00003
2012 29.13907 40747.42990 42148.08984 0.00002
2013 29.15207 40237.15309 41127.83984 0.00002
2014 29.16507 36583.18138 37287.61328 0.00003
2015 29.17807 33375.10219 33196.83984 0.00003
2016 29.19107 32816.96691 32472.03906 0.00003
2017 29.20407 34579.09432 34633.21094 0.00003
2018 29.21707 38299.82548 37442.25000 0.00003
2019 29.23007 42982.75223 42066.01172 0.00002
2020 29.24307 50437.57255 47873.44141 0.00002
2021 29.25607 61634.69698 57744.08984 0.00002
2022 29.26907 77003.06062 73224.36719 0.00001
2023 29.28207 96265.08812 91022.89844 0.00001
2024 29.29507 112017.54468 106471.67969 0.00001
2025 29.30807 118081.51541 113366.89844 0.00001
2026 29.32107 113694.52613 108636.16406 0.00001
2027 29.33407 98636.66567 96410.25000 0.00001
2028 29.34707 82982.04121 82139.56250 0.00001
2029 29.36007 72709.57522 71770.40625 0.00001
2030 29.37307 65846.08954 64059.61328 0.00002
2031 29.38607 60355.89196 56501.28906 0.00002
2032 29.39907 51061.08776 46742.43750 0.00002
2033 29.41207 38665.51724 35268.83984 0.00003
2034 29.42507 26904.16441 25058.89063 0.00004
2035 29.43807 18071.11141 17344.88867 0.00006
2036 29.45107 12867.42419 12746.41016 0.00008
2037 29.46407 9892.16175 10080.16016 0.00010
2038 29.47707 8183.52056 8500.83984 0.00012
2039 29.49007 7283.23597 7638.76025 0.00013
2040 29.50307 6810.84371 7039.21045 0.00014
2041 29.51607 6484.88253 6674.88965 0.00015
2042 29.52907 6232.35880 6256.80957 0.00016
2043 29.54207 6030.62673 6193.68945 0.00016
2044 29.55507 5869.07497 6052.84033 0.00017
2045 29.56807 5737.56173 5975.29053 0.00017
2046 29.58107 5625.19632 5791.20996 0.00017
2047 29.59407 5529.17374 5730.48975 0.00017
2048 29.60707 5447.73530 5685.16016 0.00018
2049 29.62007 5379.83907 5685.16016 0.00018
2050 29.63307 5320.05231 5715.35986 0.00017
2051 29.64607 5267.52885 5640.00977 0.00018
2052 29.65907 5221.65273 5520.49023 0.00018
2053 29.67207 5183.24735 5490.80957 0.00018
2054 29.68507 5149.29949 5402.25000 0.00019
2055 29.69807 5119.85835 5358.23975 0.00019
2056 29.71107 5094.66121 5358.23975 0.00019
2057 29.72407 5074.52205 5358.23975 0.00019
2058 29.73707 5058.40234 5329.00000 0.00019
2059 29.75007 5045.95306 5285.28955 0.00019
2060 29.76307 5037.23735 5184.00000 0.00019
2061 29.77607 5032.83699 5169.61035 0.00019
2062 29.78907 5033.32156 5241.76025 0.00019
2063 29.80207 5038.84991 5285.28955 0.00019
2064 29.81507 5049.64610 5329.00000 0.00019
2065 29.82807 5066.54305 5329.00000 0.00019
2066 29.84107 5091.82858 5446.44043 0.00018
2067 29.85407 5128.65896 5535.36035 0.00018
2068 29.86707 5181.16173 5490.80957 0.00018
2069 29.88007 5257.75515 5595.04053 0.00018
2070 29.89307 5377.15990 5913.61035 0.00017
2071 29.90607 5601.10081 6177.95996 0.00016
2072 29.91907 5962.06037 6432.03955 0.00016
2073 29.93207 6503.57079 7089.63965 0.00014
2074 29.94507 7277.15402 7849.95996 0.00013
2075 29.95807 8524.50017 8949.16016 0.00011
2076 29.97107 10255.59704 10774.44043 0.00009
2077 29.98407 12544.72966 13548.95996 0.00007
2078 29.99707 15433.05936 17265.95898 0.00006
2079 30.01007 18866.02205 21520.88867 0.00005
2080 30.02307 21751.36267 25664.03906 0.00004
2081 30.03607 23375.39823 27889.00000 0.00004
2082 30.04907 23332.96140 27357.15820 0.00004
2083 30.06207 21261.02291 24774.75781 0.00004
2084 30.07507 19223.97764 21815.28906 0.00005
2085 30.08807 18082.92274 19937.43945 0.00005
2086 30.10107 17989.09958 19516.08984 0.00005
2087 30.11407 18832.92557 19824.64063 0.00005
2088 30.12707 19810.44126 20420.40820 0.00005
2089 30.14007 20271.25250 20851.35742 0.00005
2090 30.15307 20977.82970 22770.80859 0.00004
2091 30.16607 23064.61208 26146.88867 0.00004
2092 30.17907 25013.85112 29652.83984 0.00003
2093 30.19207 25602.40004 31648.40820 0.00003
2094 30.20507 24593.91431 30136.96289 0.00003
2095 30.21807 21860.21817 26146.88867 0.00004
2096 30.23107 19038.43800 21756.25000 0.00005
2097 30.24407 17231.68562 18796.41211 0.00005
2098 30.25707 16175.31327 17609.28906 0.00006
2099 30.27007 15553.21968 16718.49023 0.00006
2100 30.28307 14347.44510 15030.75977 0.00007
2101 30.29607 11681.02015 12166.09082 0.00008
2102 30.30907 9097.81891 9389.61035 0.00011
2103 30.32207 7406.12246 7276.09033 0.00014
2104 30.33507 6323.68789 6052.84033 0.00017
2105 30.34807 5689.62622 5520.49023 0.00018
2106 30.36107 5314.15020 5299.84033 0.00019
2107 30.37407 5114.35840 5169.61035 0.00019
2108 30.38707 5016.28149 5169.61035 0.00019
2109 30.40007 4960.61324 4970.25000 0.00020
2110 30.41307 4936.77208 4970.25000 0.00020
2111 30.42607 4943.52476 5112.25000 0.00020
2112 30.43907 4984.10902 5140.88965 0.00019
2113 30.45207 5063.02739 5227.29053 0.00019
2114 30.46507 5212.22151 5535.36035 0.00018
2115 30.47807 5433.59948 5550.25000 0.00018
2116 30.49107 5734.69830 6068.41016 0.00016
2117 30.50407 6121.79650 6496.35986 0.00015
2118 30.51707 6587.88595 7242.00977 0.00014
2119 30.53007 6978.52240 8046.08936 0.00012
2120 30.54307 7200.96654 8611.84082 0.00012
2121 30.55607 7186.71382 8335.69043 0.00012
2122 30.56907 6843.96418 7708.84033 0.00013
2123 30.58207 6483.17936 7106.49072 0.00014
2124 30.59507 6198.96733 6577.20996 0.00015
2125 30.60807 6034.99081 6593.43945 0.00015
2126 30.62107 5955.78284 6256.80957 0.00016
2127 30.63407 5814.27392 6084.00000 0.00016
2128 30.64707 5538.10079 5715.35986 0.00017
2129 30.66007 5143.18417 5212.83936 0.00019
2130 30.67307 4909.37041 4998.48975 0.00020
2131 30.68607 4746.82144 4872.04053 0.00021
2132 30.69907 4636.12328 4802.49023 0.00021
2133 30.71207 4568.76971 4569.75977 0.00022
2134 30.72507 4533.95117 4502.40967 0.00022
2135 30.73807 4511.78018 4422.25000 0.00023
2136 30.75107 4494.97622 4515.83936 0.00022
2137 30.76407 4481.40822 4542.76025 0.00022
2138 30.77707 4469.97162 4475.61035 0.00022
2139 30.79007 4460.06756 4529.29053 0.00022
2140 30.80307 4451.18808 4569.75977 0.00022
2141 30.81607 4443.21373 4515.83936 0.00022
2142 30.82907 4435.89299 4435.55957 0.00023
2143 30.84207 4429.61666 4435.55957 0.00023
2144 30.85507 4422.66297 4448.88965 0.00022
2145 30.86807 4417.43267 4435.55957 0.00023
2146 30.88107 4412.71166 4448.88965 0.00022
2147 30.89407 4408.52183 4435.55957 0.00023
2148 30.90707 4404.70580 4316.48975 0.00023
2149 30.92007 4401.53585 4303.35986 0.00023
2150 30.93307 4399.18039 4395.69043 0.00023
2151 30.94607 4397.66156 4529.29053 0.00022
2152 30.95907 4396.99236 4489.00000 0.00022
2153 30.97207 4397.41767 4408.95996 0.00023
2154 30.98507 4398.85310 4475.61035 0.00022
2155 30.99807 4400.76790 4408.95996 0.00023
2156 31.01107 4402.79871 4356.00000 0.00023
2157 31.02407 4404.51602 4342.81006 0.00023
2158 31.03707 4404.58545 4448.88965 0.00022
2159 31.05007 4402.80478 4556.25000 0.00022
2160 31.06307 4399.00322 4475.61035 0.00022
2161 31.07607 4393.11008 4369.20996 0.00023
2162 31.08907 4385.08552 4329.64063 0.00023
2163 31.10207 4376.52703 4329.64063 0.00023
2164 31.11507 4367.97583 4422.25000 0.00023
2165 31.12807 4359.78561 4408.95996 0.00023
2166 31.14107 4352.39204 4382.43945 0.00023
2167 31.15407 4346.45910 4329.64063 0.00023
2168 31.16707 4342.31627 4316.48975 0.00023
2169 31.18007 4337.78803 4382.43945 0.00023
2170 31.19307 4336.27303 4342.81006 0.00023
2171 31.20607 4336.09837 4342.81006 0.00023
2172 31.21907 4336.74923 4342.81006 0.00023
2173 31.23207 4337.85336 4277.16016 0.00023
2174 31.24507 4338.60158 4316.48975 0.00023
2175 31.25807 4337.06921 4342.81006 0.00023
2176 31.27107 4333.98068 4329.64063 0.00023
2177 31.28407 4329.86133 4342.81006 0.00023
2178 31.29707 4326.14585 4395.69043 0.00023
2179 31.31007 4323.96961 4408.95996 0.00023
2180 31.32307 4325.67594 4422.25000 0.00023
2181 31.33607 4330.62767 4369.20996 0.00023
2182 31.34907 4339.30276 4422.25000 0.00023
2183 31.36207 4351.82831 4356.00000 0.00023
2184 31.37507 4376.86381 4369.20996 0.00023
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5143 69.84207 2601.44599 2777.29004 0.00036
5144 69.85507 2647.11439 2777.29004 0.00036
5145 69.86807 2719.55318 2948.48999 0.00034
5146 69.88107 2809.70277 3091.35986 0.00032
5147 69.89407 2906.11902 3192.25000 0.00031
5148 69.90707 2999.54787 3271.84009 0.00031
5149 69.92007 3077.90557 3410.56006 0.00029
5150 69.93307 3134.65562 3504.64014 0.00029
5151 69.94607 3142.52315 3422.25000 0.00029
5152 69.95907 3127.44849 3398.88989 0.00029
5153 69.97207 3064.21606 3306.25000 0.00030

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             
? #Can find this by looking at line numbers in table below
_reflns_limit_h_min              ? #All of these - see table below
_reflns_limit_h_max              ?
_reflns_limit_k_min              ?
_reflns_limit_k_max              ?
_reflns_limit_l_min              ?
_reflns_limit_l_max              ?
_reflns_d_resolution_high        ? #Look in column 4 below
_reflns_d_resolution_low         ?

# start Validation Reply Form
_vrf_ATOM006_I                   
;
PROBLEM: _atom_site_U_iso_or_equiv is missing
RESPONSE: Thermal parameters quoted in Beq
;
# end Validation Reply Form
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
####################################################################### 
# 
# 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_DCD-CuCl2-2H2O
_database_code_depnum_ccdc_archive 'CCDC 2128519'
loop_
_audit_author_name
_audit_author_address
'Lucia Casali'
;University of Bologna
Italy
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;


#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'Cu1 Cl2 C4 N8 H12 O2'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'Cu1 Cl2 C4 N8 H12 O2'
_chemical_formula_weight         338.642
_cell_formula_units_Z            4
_pd_char_colour                  'light blue'
_exptl_crystal_density_diffrn    1.779
_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     1.54180
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0640
_pd_proc_ls_prof_wR_factor       0.0830
_pd_proc_ls_prof_wR_expected     0.0374
_refine_ls_R_I_factor            0.0484
_refine_ls_goodness_of_fit_all   2.22069
_refine_ls_shift/su_max          0.00011451254
_refine_ls_number_parameters     0.000000
_refine_ls_number_restraints     ? #How many restraints used
_refine_diff_density_max         ? #Highest Fourier peak
_refine_diff_density_min         ? #Deepest Fourier hole

#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   13.138296
_cell_length_b                   9.424796
_cell_length_c                   10.967787
_cell_angle_alpha                90
_cell_angle_beta                 113.06376
_cell_angle_gamma                90
_cell_volume                     1249.54134
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
Cu1 Cu 4 0.2484 0.2032 0.142 1 0.49484
Cl1 Cl 4 0.4283 0.1847 0.093 1 0.44543
Cl2 Cl 4 0.1324 0.0587 -0.0172 1 0.44543
O1 O 4 0.3299 0.35363 0.2955 1 1.61665
H1 H 4 0.3142 0.4566 0.2799 1 1.93998
H2 H 4 0.3662 0.3545 0.3938 1 1.93998
O2 O 4 0.222 0.5958 0.2685 1 1.61665
H3 H 4 0.2145 0.5837 0.3545 1 1.93998
H4 H 4 0.2667 0.6840 0.2950 1 1.93998
C1 C 4 0.127(2) 0.4445(14) -0.0337(10) 1 1.61665
C2 C 4 0.0446(3) 0.6608(6) -0.1050(5) 1 1.61665
N1 N 4 0.186(3) 0.362(2) 0.0388(13) 1 1.61665
N2 N 4 0.0595(16) 0.5252(8) -0.1253(7) 1 1.61665
N3 N 4 0.0944(9) 0.7258(7) 0.0111(5) 1 1.61665
N4 N 4 -0.0231(9) 0.7344(9) -0.2060(6) 1 1.61665
H5 H 4 0.1470(7) 0.6724(9) 0.0894(5) 1 1.93998
H6 H 4 0.080(2) 0.8285(9) 0.0220(8) 1 1.93998
H7 H 4 -0.037(2) 0.8359(12) -0.1950(8) 1 1.93998
H8 H 4 -0.0604(6) 0.6864(10) -0.2942(5) 1 1.93998
C3 C 4 0.3062(8) -0.0437(8) 0.3451(6) 1 1.61665
C4 C 4 0.3792(3) -0.1700(5) 0.5394(5) 1 1.61665
N5 N 4 0.2887(12) 0.0542(10 0.2754(8) 1 1.61665
N6 N 4 0.3178(5) -0.1608(6) 0.4108(5) 1 1.61665
N7 N 4 0.4035(6) -0.2919(5) 0.6059(6) 1 1.61665
N8 N 4 0.4173(5) -0.0513(5) 0.6039(6) 1 1.61665
H9 H 4 0.3747(8) -0.3837(5) 0.5591(8) 1 1.93998
H10 H 4 0.4506(7) -0.2938(7) 0.7030(6) 1 1.93998
H11 H 4 0.4635(7) -0.0536(7) 0.7001(6) 1 1.93998
H12 H 4 0.3988(8) 0.0413(5) 0.5547(8) 1 1.93998

#==============================================================================
# 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 3.00307 578.73359 580.81000 0.00172
2 3.01607 576.31284 585.64001 0.00171
3 3.02907 573.91900 576.00000 0.00174
4 3.04207 571.55169 605.16003 0.00165
5 3.05507 569.21051 566.43994 0.00177
6 3.06807 566.89507 580.81000 0.00172
7 3.08107 564.60499 576.00000 0.00174
8 3.09407 562.33990 595.35999 0.00168
9 3.10707 560.09944 556.96002 0.00180
10 3.12007 557.88325 576.00000 0.00174
11 3.13307 555.69097 576.00000 0.00174
12 3.14607 553.52226 571.20996 0.00175
13 3.15907 551.37678 571.20996 0.00175
14 3.17207 549.25419 556.96002 0.00180
15 3.18507 547.15416 580.81000 0.00172
16 3.19807 545.07637 571.20996 0.00175
17 3.21107 543.02050 571.20996 0.00175
18 3.22407 540.98625 552.25000 0.00181
19 3.23707 538.97329 533.61005 0.00187
20 3.25007 536.98134 529.00000 0.00189
21 3.26307 535.01008 542.88995 0.00184
22 3.27607 533.05924 552.25000 0.00181
23 3.28907 531.12853 542.88995 0.00184
24 3.30207 529.21765 547.56000 0.00183
25 3.31507 527.32634 529.00000 0.00189
26 3.32807 525.45433 538.24005 0.00186
27 3.34107 523.60133 529.00000 0.00189
28 3.35407 521.76710 533.61005 0.00187
29 3.36707 519.95136 529.00000 0.00189
30 3.38007 518.15387 506.25000 0.00198
31 3.39307 516.37437 515.29004 0.00194
32 3.40607 514.61261 510.76001 0.00196
33 3.41907 512.86836 510.76001 0.00196
34 3.43207 511.14137 510.76001 0.00196
35 3.44507 509.43141 506.25000 0.00198
36 3.45807 507.73825 501.75998 0.00199
37 3.47107 506.06165 501.75998 0.00199
38 3.48407 504.40140 510.76001 0.00196
39 3.49707 502.75727 488.41000 0.00205
40 3.51007 501.12904 492.84003 0.00203
41 3.52307 499.51651 501.75998 0.00199
42 3.53607 497.91946 506.25000 0.00198
43 3.54907 496.33769 492.84003 0.00203
44 3.56207 494.77098 492.84003 0.00203
45 3.57507 493.21915 497.28998 0.00201
46 3.58807 491.68199 484.00000 0.00207
47 3.60107 490.15931 492.84003 0.00203
48 3.61407 488.65092 506.25000 0.00198
49 3.62707 487.15662 497.28998 0.00201
50 3.64007 485.67624 488.41000 0.00205
51 3.65307 484.20959 475.23996 0.00210
52 3.66607 482.75649 462.25000 0.00216
53 3.67907 481.31677 470.89005 0.00212
54 3.69207 479.89025 479.60999 0.00209
55 3.70507 478.47675 484.00000 0.00207
56 3.71807 477.07611 475.23996 0.00210
57 3.73107 475.68817 462.25000 0.00216
58 3.74407 474.31276 475.23996 0.00210
59 3.75707 472.94971 470.89005 0.00212
60 3.77007 471.59887 470.89005 0.00212
61 3.78307 470.26008 475.23996 0.00210
62 3.79607 468.93319 457.95999 0.00218
63 3.80907 467.61804 462.25000 0.00216
64 3.82207 466.31449 470.89005 0.00212
65 3.83507 465.02239 457.95999 0.00218
66 3.84807 463.74159 457.95999 0.00218
67 3.86107 462.47195 453.68997 0.00220
68 3.87407 461.21333 445.21002 0.00225
69 3.88707 459.96559 457.95999 0.00218
70 3.90007 458.72859 462.25000 0.00216
71 3.91307 457.50220 453.68997 0.00220
72 3.92607 456.28629 453.68997 0.00220
73 3.93907 455.08072 462.25000 0.00216
74 3.95207 453.88536 453.68997 0.00220
75 3.96507 452.70009 457.95999 0.00218
76 3.97807 451.52479 445.21002 0.00225
77 3.99107 450.35932 436.81000 0.00229
78 4.00407 449.20357 436.81000 0.00229
79 4.01707 448.05741 441.00000 0.00227
80 4.03007 446.92074 453.68997 0.00220
81 4.04307 445.79343 441.00000 0.00227
82 4.05607 444.67536 449.44003 0.00222
83 4.06907 443.56644 436.81000 0.00229
84 4.08207 442.46653 436.81000 0.00229
85 4.09507 441.37553 441.00000 0.00227
86 4.10807 440.29334 441.00000 0.00227
87 4.12107 439.21985 436.81000 0.00229
88 4.13407 438.15495 428.49002 0.00233
89 4.14707 437.09854 445.21002 0.00225
90 4.16007 436.05051 445.21002 0.00225
91 4.17307 435.01077 424.36002 0.00236
92 4.18607 433.97921 436.81000 0.00229
93 4.19907 432.95574 416.15997 0.00240
94 4.21207 431.94026 428.49002 0.00233
95 4.22507 430.93268 416.15997 0.00240
96 4.23807 429.93290 420.25000 0.00238
97 4.25107 428.94082 424.36002 0.00236
98 4.26407 427.95636 441.00000 0.00227
99 4.27707 426.97943 420.25000 0.00238
100 4.29007 426.00993 416.15997 0.00240
101 4.30307 425.04778 408.04004 0.00245
102 4.31607 424.09290 412.08997 0.00243
103 4.32907 423.14519 404.01001 0.00248
104 4.34207 422.20458 428.49002 0.00233
105 4.35507 421.27098 424.36002 0.00236
106 4.36807 420.34430 420.25000 0.00238
107 4.38107 419.42447 388.09003 0.00258
108 4.39407 418.51142 408.04004 0.00245
109 4.40707 417.60505 412.08997 0.00243
110 4.42007 416.70529 408.04004 0.00245
111 4.43307 415.81207 412.08997 0.00243
112 4.44607 414.92531 400.00000 0.00250
113 4.45907 414.04493 404.01001 0.00248
114 4.47207 413.17087 412.08997 0.00243
115 4.48507 412.30305 408.04004 0.00245
116 4.49807 411.44140 400.00000 0.00250
117 4.51107 410.58584 408.04004 0.00245
118 4.52407 409.73632 408.04004 0.00245
119 4.53707 408.89275 396.00998 0.00253
120 4.55007 408.05508 408.04004 0.00245
121 4.56307 407.22323 408.04004 0.00245
122 4.57607 406.39715 396.00998 0.00253
123 4.58907 405.57676 384.16000 0.00260
124 4.60207 404.76200 388.09003 0.00258
125 4.61507 403.95281 400.00000 0.00250
126 4.62807 403.14912 396.00998 0.00253
127 4.64107 402.35088 392.03998 0.00255
128 4.65407 401.55802 380.25000 0.00263
129 4.66707 400.77049 380.25000 0.00263
130 4.68007 399.98822 388.09003 0.00258
131 4.69307 399.21116 392.03998 0.00255
132 4.70607 398.43924 400.00000 0.00250
133 4.71907 397.67242 388.09003 0.00258
134 4.73207 396.91064 376.35999 0.00266
135 4.74507 396.15383 388.09003 0.00258
136 4.75807 395.40195 392.03998 0.00255
137 4.77107 394.65496 388.09003 0.00258
138 4.78407 393.91279 384.16000 0.00260
139 4.79707 393.17539 388.09003 0.00258
140 4.81007 392.44272 388.09003 0.00258
141 4.82307 391.71472 376.35999 0.00266
142 4.83607 390.99136 376.35999 0.00266
143 4.84907 390.27256 396.00998 0.00253
144 4.86207 389.55829 396.00998 0.00253
145 4.87507 388.84851 388.09003 0.00258
146 4.88807 388.14316 380.25000 0.00263
147 4.90107 387.44220 380.25000 0.00263
148 4.91407 386.74559 384.16000 0.00260
149 4.92707 386.05327 384.16000 0.00260
150 4.94007 385.36523 384.16000 0.00260
151 4.95307 384.68140 384.16000 0.00260
152 4.96607 384.00175 376.35999 0.00266
153 4.97907 383.32624 368.64001 0.00271
154 4.99207 382.65485 372.48996 0.00268
155 5.00507 381.98755 368.64001 0.00271
156 5.01807 381.32431 368.64001 0.00271
157 5.03107 380.66511 372.48996 0.00268
158 5.04407 380.01002 364.81003 0.00274
159 5.05707 379.35931 364.81003 0.00274
160 5.07007 378.71282 372.48996 0.00268
161 5.08307 378.06995 372.48996 0.00268
162 5.09607 377.42927 364.81003 0.00274
163 5.10907 376.79228 380.25000 0.00263
164 5.12207 376.15895 392.03998 0.00255
165 5.13507 375.52924 384.16000 0.00260
166 5.14807 374.90311 368.64001 0.00271
167 5.16107 374.28053 357.20999 0.00280
168 5.17407 373.66146 361.00000 0.00277
169 5.18707 373.04587 372.48996 0.00268
170 5.20007 372.43372 364.81003 0.00274
171 5.21307 371.82497 376.35999 0.00266
172 5.22607 371.21960 384.16000 0.00260
173 5.23907 370.61756 364.81003 0.00274
174 5.25207 370.01884 372.48996 0.00268
175 5.26507 369.42338 361.00000 0.00277
176 5.27807 368.83116 353.43997 0.00283
177 5.29107 368.24216 368.64001 0.00271
178 5.30407 367.65633 372.48996 0.00268
179 5.31707 367.07366 364.81003 0.00274
180 5.33007 366.49411 364.81003 0.00274
181 5.34307 365.91765 357.20999 0.00280
182 5.35607 365.34426 349.69003 0.00286
183 5.36907 364.77390 357.20999 0.00280
184 5.38207 364.20656 357.20999 0.00280
185 5.39507 363.64219 353.43997 0.00283
186 5.40807 363.08078 338.56000 0.00295
187 5.42107 362.52229 353.43997 0.00283
188 5.43407 361.96671 361.00000 0.00277
189 5.44707 361.41400 349.69003 0.00286
190 5.46007 360.86414 353.43997 0.00283
191 5.47307 360.31710 364.81003 0.00274
192 5.48607 359.77288 342.25000 0.00292
193 5.49907 359.23144 364.81003 0.00274
194 5.51207 358.69276 353.43997 0.00283
195 5.52507 358.15682 353.43997 0.00283
196 5.53807 357.62361 364.81003 0.00274
197 5.55107 357.09314 338.56000 0.00295
198 5.56407 356.56539 357.20999 0.00280
199 5.57707 356.04037 357.20999 0.00280
200 5.59007 355.51810 357.20999 0.00280
201 5.60307 354.99903 364.81003 0.00274
202 5.61607 354.48288 372.48996 0.00268
203 5.62907 353.96870 342.25000 0.00292
204 5.64207 353.45579 364.81003 0.00274
205 5.65507 352.94535 357.20999 0.00280
206 5.66807 352.43735 353.43997 0.00283
207 5.68107 351.93178 349.69003 0.00286
208 5.69407 351.42861 353.43997 0.00283
209 5.70707 350.92782 349.69003 0.00286
210 5.72007 350.42939 364.81003 0.00274
211 5.73307 349.93331 345.96002 0.00289
212 5.74607 349.43954 349.69003 0.00286
213 5.75907 348.94808 345.96002 0.00289
214 5.77207 348.45890 357.20999 0.00280
215 5.78507 347.97198 364.81003 0.00274
216 5.79807 347.48730 357.20999 0.00280
217 5.81107 347.00485 376.35999 0.00266
218 5.82407 346.52460 353.43997 0.00283
219 5.83707 346.04655 345.96002 0.00289
220 5.85007 345.57066 357.20999 0.00280
221 5.86307 345.09693 376.35999 0.00266
222 5.87607 344.62533 376.35999 0.00266
223 5.88907 344.15586 368.64001 0.00271
224 5.90207 343.68848 372.48996 0.00268
225 5.91507 343.22319 368.64001 0.00271
226 5.92807 342.75996 388.09003 0.00258
227 5.94107 342.29880 372.48996 0.00268
228 5.95407 341.83967 372.48996 0.00268
229 5.96707 341.38255 376.35999 0.00266
230 5.98007 340.92745 380.25000 0.00263
231 5.99307 340.47434 392.03998 0.00255
232 6.00607 340.02321 400.00000 0.00250
233 6.01907 339.57403 416.15997 0.00240
234 6.03207 339.12681 420.25000 0.00238
235 6.04507 338.68152 412.08997 0.00243
236 6.05807 338.23816 420.25000 0.00238
237 6.07107 337.79670 412.08997 0.00243
238 6.08407 337.35713 412.08997 0.00243
239 6.09707 336.91945 396.00998 0.00253
240 6.11007 336.48364 392.03998 0.00255
241 6.12307 336.04968 388.09003 0.00258
242 6.13607 335.61758 368.64001 0.00271
243 6.14907 335.18732 349.69003 0.00286
244 6.16207 334.75890 342.25000 0.00292
245 6.17507 334.33231 349.69003 0.00286
246 6.18807 333.90753 349.69003 0.00286
247 6.20107 333.48458 349.69003 0.00286
248 6.21407 333.06350 342.25000 0.00292
249 6.22707 332.64430 327.61002 0.00305
250 6.24007 332.22703 338.56000 0.00295
251 6.25307 331.81173 338.56000 0.00295
252 6.26607 331.39869 334.88998 0.00299
253 6.27907 330.98783 331.24002 0.00302
254 6.29207 330.57918 320.40997 0.00312
255 6.30507 330.17276 320.40997 0.00312
256 6.31807 329.76873 320.40997 0.00312
257 6.33107 329.36692 324.00000 0.00309
258 6.34407 328.96725 324.00000 0.00309
259 6.35707 328.56970 320.40997 0.00312
260 6.37007 328.17443 327.61002 0.00305
261 6.38307 327.78151 320.40997 0.00312
262 6.39607 327.39092 316.83997 0.00316
263 6.40907 327.00283 316.83997 0.00316
264 6.42207 326.61762 320.40997 0.00312
265 6.43507 326.23586 324.00000 0.00309
266 6.44807 325.85624 324.00000 0.00309
267 6.46107 325.47927 327.61002 0.00305
268 6.47407 325.10579 331.24002 0.00302
269 6.48707 324.73795 327.61002 0.00305
270 6.50007 324.37588 327.61002 0.00305
271 6.51307 324.02035 316.83997 0.00316
272 6.52607 323.67196 327.61002 0.00305
273 6.53907 323.33246 327.61002 0.00305
274 6.55207 322.99565 316.83997 0.00316
275 6.56507 322.65498 327.61002 0.00305
276 6.57807 322.30452 309.76001 0.00323
277 6.59107 321.93009 306.25000 0.00327
278 6.60407 321.52642 316.83997 0.00316
279 6.61707 321.10660 324.00000 0.00309
280 6.63007 320.67853 327.61002 0.00305
281 6.64307 320.25411 316.83997 0.00316
282 6.65607 319.84737 306.25000 0.00327
283 6.66907 319.45533 320.40997 0.00312
284 6.68207 319.07646 313.29004 0.00319
285 6.69507 318.70872 309.76001 0.00323
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1907 27.78107 10861.94878 10547.28906 0.00009
1908 27.79407 12749.85388 12544.00000 0.00008
1909 27.80707 13902.07009 13665.61035 0.00007
1910 27.82007 14041.52770 13712.40918 0.00007
1911 27.83307 12709.18742 12454.55957 0.00008
1912 27.84607 11210.45061 10836.80957 0.00009
1913 27.85907 9905.62217 9389.61035 0.00011
1914 27.87207 8882.77734 8118.00977 0.00012
1915 27.88507 7916.22743 7191.04053 0.00014
1916 27.89807 6610.63518 5913.61035 0.00017
1917 27.91107 5202.56049 4529.29053 0.00022
1918 27.92407 3883.58639 3317.75977 0.00030
1919 27.93707 2876.17674 2490.01025 0.00040
1920 27.95007 2227.08631 1927.21008 0.00052
1921 27.96307 1770.52840 1560.25000 0.00064
1922 27.97607 1459.44691 1296.00000 0.00077
1923 27.98907 1252.73752 1162.80994 0.00086
1924 28.00207 1120.11963 998.56000 0.00100
1925 28.01507 1023.88707 930.25000 0.00107
1926 28.02807 948.59273 882.09003 0.00113
1927 28.04107 889.47383 812.25000 0.00123
1928 28.05407 844.21483 778.40997 0.00128
1929 28.06707 811.56750 745.28998 0.00134
1930 28.08007 787.35462 739.84003 0.00135
1931 28.09307 771.39125 702.25000 0.00142
1932 28.10607 762.09106 718.23993 0.00139
1933 28.11907 756.21703 734.41003 0.00136
1934 28.13207 749.14447 734.41003 0.00136
1935 28.14507 737.20275 729.00000 0.00137
1936 28.15807 715.03300 723.60999 0.00138
1937 28.17107 693.42699 696.95996 0.00143
1938 28.18407 674.67697 676.00000 0.00148
1939 28.19707 659.91954 650.25000 0.00154
1940 28.21007 647.00412 645.15997 0.00155
1941 28.22307 632.60974 620.01001 0.00161
1942 28.23607 618.09562 600.25000 0.00167
1943 28.24907 604.30836 585.64001 0.00171
1944 28.26207 593.90929 576.00000 0.00174
1945 28.27507 586.36530 566.43994 0.00177
1946 28.28807 581.11956 561.69006 0.00178
1947 28.30107 577.98462 561.69006 0.00178
1948 28.31407 576.81376 561.69006 0.00178
1949 28.32707 577.45914 566.43994 0.00177
1950 28.34007 579.83113 571.20996 0.00175
1951 28.35307 584.61051 576.00000 0.00174
1952 28.36607 593.79178 595.35999 0.00168
1953 28.37907 608.63347 610.09003 0.00164
1954 28.39207 630.61096 635.04004 0.00157
1955 28.40507 662.65330 665.63995 0.00150
1956 28.41807 709.22873 712.89001 0.00140
1957 28.43107 763.24498 750.75995 0.00133
1958 28.44407 819.45505 778.40997 0.00128
1959 28.45707 870.38414 812.25000 0.00123
1960 28.47007 888.84226 829.43994 0.00121
1961 28.48307 880.25212 835.20996 0.00120
1962 28.49607 856.01240 817.96002 0.00122
1963 28.50907 829.14050 812.25000 0.00123
1964 28.52207 819.09841 795.24005 0.00126
1965 28.53507 813.08870 784.00000 0.00128
1966 28.54807 806.96976 784.00000 0.00128
1967 28.56107 797.45836 778.40997 0.00128
1968 28.57407 788.51583 778.40997 0.00128
1969 28.58707 792.09801 778.40997 0.00128
1970 28.60007 808.84786 800.88995 0.00125
1971 28.61307 844.98255 852.64001 0.00117
1972 28.62607 905.87133 924.15997 0.00108
1973 28.63907 998.18226 1017.60999 0.00098
1974 28.65207 1131.76013 1162.80994 0.00086
1975 28.66507 1338.76137 1354.23999 0.00074
1976 28.67807 1676.66464 1689.20984 0.00059
1977 28.69107 2163.00114 2180.89014 0.00046
1978 28.70407 2812.79429 2809.00000 0.00036
1979 28.71707 3644.66459 3721.00000 0.00027
1980 28.73007 4622.01030 4774.80957 0.00021
1981 28.74307 5484.48080 5806.43945 0.00017
1982 28.75607 6057.39023 6593.43945 0.00015
1983 28.76907 6189.44023 6806.25000 0.00015
1984 28.78207 5678.53963 6448.09033 0.00016
1985 28.79507 5051.77868 5715.35986 0.00017
1986 28.80807 4543.31178 5055.20996 0.00020
1987 28.82107 4201.51218 4529.29053 0.00022
1988 28.83407 3944.72679 4083.21021 0.00024
1989 28.84707 3551.78927 3600.00000 0.00028
1990 28.86007 2974.42005 3058.08984 0.00033
1991 28.87307 2388.97753 2500.00000 0.00040
1992 28.88607 1949.77134 1998.09009 0.00050
1993 28.89907 1623.98752 1632.16016 0.00061
1994 28.91207 1377.16894 1376.40991 0.00073
1995 28.92507 1192.20255 1211.03992 0.00083
1996 28.93807 1071.66249 1089.00000 0.00092
1997 28.95107 991.62329 1011.23993 0.00099
1998 28.96407 932.29837 954.81000 0.00105
1999 28.97707 877.85254 876.16003 0.00114
2000 28.99007 818.85323 835.20996 0.00120
2001 29.00307 777.13009 784.00000 0.00128
2002 29.01607 749.21515 772.83997 0.00129
2003 29.02907 734.25491 789.61005 0.00127
2004 29.04207 733.14473 795.24005 0.00126
2005 29.05507 746.23733 823.69006 0.00121
2006 29.06807 773.70009 858.48993 0.00116
2007 29.08107 820.85776 918.08997 0.00109
2008 29.09407 877.64336 985.95996 0.00101
2009 29.10707 935.75949 1056.25000 0.00095
2010 29.12007 986.78717 1128.95984 0.00089
2011 29.13307 1006.66599 1162.80994 0.00086
2012 29.14607 993.75889 1169.64001 0.00085
2013 29.15907 970.29833 1128.95984 0.00089
2014 29.17207 949.45392 1108.88989 0.00090
2015 29.18507 946.72105 1069.29004 0.00094
2016 29.19807 953.40216 1069.29004 0.00094
2017 29.21107 960.65308 1069.29004 0.00094
2018 29.22407 967.98881 1062.75989 0.00094
2019 29.23707 970.26811 1082.41016 0.00092
2020 29.25007 997.25482 1095.60986 0.00091
2021 29.26307 1044.66809 1176.48999 0.00085
2022 29.27607 1131.70237 1246.08997 0.00080
2023 29.28907 1267.77332 1421.29004 0.00070
2024 29.30207 1473.43756 1640.25000 0.00061
2025 29.31507 1767.98747 1989.15991 0.00050
2026 29.32807 2279.48961 2480.04004 0.00040
2027 29.34107 3036.16344 3113.63989 0.00032
2028 29.35407 4048.50433 4019.56030 0.00025
2029 29.36707 5319.55426 5126.55957 0.00020
2030 29.38007 6811.87318 6400.00000 0.00016
2031 29.39307 8118.28986 7603.83936 0.00013
2032 29.40607 8966.94920 8500.83984 0.00012
2033 29.41907 9169.36048 8593.28906 0.00012
2034 29.43207 8389.16000 8118.00977 0.00012
2035 29.44507 7436.10960 7293.16016 0.00014
2036 29.45807 6632.08109 6512.48975 0.00015
2037 29.47107 6071.26119 5852.25000 0.00017
2038 29.48407 5632.62849 5198.40967 0.00019
2039 29.49707 5001.91437 4462.24023 0.00022
2040 29.51007 4118.21419 3696.63989 0.00027
2041 29.52307 3100.22317 2959.36011 0.00034
2042 29.53607 2394.73423 2275.29004 0.00044
2043 29.54907 1885.11742 1764.00000 0.00057
2044 29.56207 1508.03552 1444.00000 0.00069
2045 29.57507 1243.93289 1204.09009 0.00083
2046 29.58807 1075.44785 1030.40991 0.00097
2047 29.60107 970.27131 930.25000 0.00107
2048 29.61407 893.68890 829.43994 0.00121
2049 29.62707 838.73699 795.24005 0.00126
2050 29.64007 800.40928 745.28998 0.00134
2051 29.65307 779.30156 718.23993 0.00139
2052 29.66607 772.58487 712.89001 0.00140
2053 29.67907 781.18141 718.23993 0.00139
2054 29.69207 807.12009 729.00000 0.00137
2055 29.70507 858.10117 778.40997 0.00128
2056 29.71807 922.93526 852.64001 0.00117
2057 29.73107 991.40022 948.63995 0.00105
2058 29.74407 1058.95237 1036.84009 0.00096
2059 29.75707 1090.56948 1128.95984 0.00089
2060 29.77007 1087.45757 1169.64001 0.00085
2061 29.78307 1069.45988 1149.21008 0.00087
2062 29.79607 1041.21757 1122.25000 0.00089
2063 29.80907 1020.19166 1108.88989 0.00090
2064 29.82207 989.79757 1089.00000 0.00092
2065 29.83507 939.76490 1030.40991 0.00097
2066 29.84807 877.05495 942.49005 0.00106
2067 29.86107 800.32029 858.48993 0.00116
2068 29.87407 742.42930 789.61005 0.00127
2069 29.88707 697.06037 718.23993 0.00139
2070 29.90007 654.43825 655.36005 0.00153
2071 29.91307 615.06462 615.03998 0.00163
2072 29.92607 579.07295 576.00000 0.00174
2073 29.93907 552.79456 542.88995 0.00184
2074 29.95207 533.79655 515.29004 0.00194
2075 29.96507 519.61905 492.84003 0.00203
2076 29.97807 508.73157 484.00000 0.00207
2077 29.99107 500.53405 484.00000 0.00207
2078 30.00407 494.24878 484.00000 0.00207
2079 30.01707 489.03687 470.89005 0.00212
2080 30.03007 484.57035 470.89005 0.00212
2081 30.04307 480.66395 466.56003 0.00214
2082 30.05607 477.22017 457.95999 0.00218
2083 30.06907 474.16325 453.68997 0.00220
2084 30.08207 471.41205 445.21002 0.00225
2085 30.09507 468.90311 453.68997 0.00220
2086 30.10807 466.59252 453.68997 0.00220
2087 30.12107 464.47693 462.25000 0.00216
2088 30.13407 462.56669 479.60999 0.00209
2089 30.14707 460.78607 466.56003 0.00214
2090 30.16007 459.13256 466.56003 0.00214
2091 30.17307 457.60875 462.25000 0.00216
2092 30.18607 456.20490 466.56003 0.00214
2093 30.19907 454.90544 466.56003 0.00214
2094 30.21207 453.70682 449.44003 0.00222
2095 30.22507 452.57876 441.00000 0.00227
2096 30.23807 451.50776 449.44003 0.00222
2097 30.25107 450.48232 436.81000 0.00229
2098 30.26407 449.49000 428.49002 0.00233
2099 30.27707 448.51817 445.21002 0.00225
2100 30.29007 447.57983 445.21002 0.00225
2101 30.30307 446.68286 441.00000 0.00227
2102 30.31607 445.82932 412.08997 0.00243
2103 30.32907 445.04583 428.49002 0.00233
2104 30.34207 444.30779 449.44003 0.00222
2105 30.35507 443.62012 445.21002 0.00225
2106 30.36807 442.97889 420.25000 0.00238
2107 30.38107 442.37347 428.49002 0.00233
2108 30.39407 441.81353 432.63995 0.00231
2109 30.40707 441.30448 428.49002 0.00233
2110 30.42007 440.73861 441.00000 0.00227
2111 30.43307 440.24814 428.49002 0.00233
2112 30.44607 439.73984 445.21002 0.00225
2113 30.45907 439.20261 424.36002 0.00236
2114 30.47207 438.63898 396.00998 0.00253
2115 30.48507 438.03107 441.00000 0.00227
2116 30.49807 437.41465 416.15997 0.00240
2117 30.51107 436.76104 416.15997 0.00240
2118 30.52407 436.07002 416.15997 0.00240
2119 30.53707 435.70473 436.81000 0.00229
2120 30.55007 435.37719 436.81000 0.00229
2121 30.56307 435.07836 432.63995 0.00231
2122 30.57607 434.80677 432.63995 0.00231
2123 30.58907 434.58411 436.81000 0.00229
2124 30.60207 434.40366 453.68997 0.00220
2125 30.61507 434.24078 441.00000 0.00227
2126 30.62807 434.10991 432.63995 0.00231
2127 30.64107 434.01653 449.44003 0.00222
2128 30.65407 433.95985 436.81000 0.00229
2129 30.66707 433.94152 436.81000 0.00229
2130 30.68007 433.96349 420.25000 0.00238
2131 30.69307 434.03527 428.49002 0.00233
2132 30.70607 434.16706 445.21002 0.00225
2133 30.71907 434.35822 453.68997 0.00220
2134 30.73207 434.61444 453.68997 0.00220
2135 30.74507 434.94584 453.68997 0.00220
2136 30.75807 435.38578 432.63995 0.00231
2137 30.77107 435.93278 449.44003 0.00222
2138 30.78407 436.59565 453.68997 0.00220
2139 30.79707 437.37245 453.68997 0.00220
2140 30.81007 438.33974 457.95999 0.00218
2141 30.82307 439.46594 462.25000 0.00216
2142 30.83607 440.76893 479.60999 0.00209
2143 30.84907 442.27250 466.56003 0.00214
2144 30.86207 444.11926 484.00000 0.00207
2145 30.87507 446.33562 484.00000 0.00207
2146 30.88807 449.12758 492.84003 0.00203
2147 30.90107 452.64546 492.84003 0.00203
2148 30.91407 457.51425 492.84003 0.00203
2149 30.92707 464.95276 510.76001 0.00196
2150 30.94007 475.99620 515.29004 0.00194
2151 30.95307 492.08293 529.00000 0.00189
2152 30.96607 516.05152 552.25000 0.00181
2153 30.97907 553.72382 566.43994 0.00177
2154 30.99207 602.77623 585.64001 0.00171
2155 31.00507 661.05632 645.15997 0.00155
2156 31.01807 725.66675 681.21002 0.00147
2157 31.03107 779.54241 712.89001 0.00140
2158 31.04407 809.06433 750.75995 0.00133
2159 31.05707 810.63818 772.83997 0.00129
2160 31.07007 783.75654 784.00000 0.00128
2161 31.08307 743.83612 772.83997 0.00129
2162 31.09607 715.89926 750.75995 0.00133
2163 31.10907 697.80829 734.41003 0.00136
2164 31.12207 686.34748 696.95996 0.00143
2165 31.13507 672.08666 681.21002 0.00147
2166 31.14807 616.02850 670.81000 0.00149
2167 31.16107 569.19086 640.08997 0.00156
2168 31.17407 537.96859 605.16003 0.00165
2169 31.18707 512.09199 576.00000 0.00174
2170 31.20007 495.30845 547.56000 0.00183
2171 31.21307 483.60207 524.40997 0.00191
2172 31.22607 475.80884 515.29004 0.00194
2173 31.23907 471.03085 510.76001 0.00196
2174 31.25207 468.88656 492.84003 0.00203
2175 31.26507 467.58924 484.00000 0.00207
2176 31.27807 467.72057 484.00000 0.00207
2177 31.29107 468.97098 488.41000 0.00205
2178 31.30407 471.43688 488.41000 0.00205
2179 31.31707 475.23094 484.00000 0.00207
2180 31.33007 480.07906 488.41000 0.00205
2181 31.34307 485.80706 492.84003 0.00203
2182 31.35607 493.21692 488.41000 0.00205
2183 31.36907 503.86689 506.25000 0.00198
2184 31.38207 518.25365 524.40997 0.00191
2185 31.39507 537.81956 547.56000 0.00183
2186 31.40807 565.74059 576.00000 0.00174
2187 31.42107 612.68169 600.25000 0.00167
2188 31.43407 682.62059 665.63995 0.00150
2189 31.44707 781.11423 729.00000 0.00137
2190 31.46007 919.74534 846.81000 0.00118
2191 31.47307 1111.49707 1017.60999 0.00098
2192 31.48607 1325.68458 1211.03992 0.00083
2193 31.49907 1541.66476 1474.56006 0.00068
2194 31.51207 1726.47638 1705.68994 0.00059
2195 31.52507 1789.98864 1806.25000 0.00055
2196 31.53807 1750.44844 1789.28992 0.00056
2197 31.55107 1635.04965 1672.81018 0.00060
2198 31.56407 1485.94417 1536.64001 0.00065
2199 31.57707 1400.62840 1406.25000 0.00071
2200 31.59007 1349.12677 1296.00000 0.00077
2201 31.60307 1313.60859 1197.15991 0.00084
2202 31.61607 1268.40273 1122.25000 0.00089
2203 31.62907 1051.91467 1017.60999 0.00098
2204 31.64207 897.42273 888.03998 0.00113
2205 31.65507 798.30723 778.40997 0.00128
2206 31.66807 719.94006 702.25000 0.00142
2207 31.68107 666.61269 620.01001 0.00161
2208 31.69407 624.52582 600.25000 0.00167
2209 31.70707 588.21326 552.25000 0.00181
2210 31.72007 560.14293 529.00000 0.00189
2211 31.73307 540.41523 506.25000 0.00198
2212 31.74607 525.94550 492.84003 0.00203
2213 31.75907 515.70000 501.75998 0.00199
2214 31.77207 506.99988 501.75998 0.00199
2215 31.78507 496.30951 501.75998 0.00199
2216 31.79807 484.35708 479.60999 0.00209
2217 31.81107 475.51319 475.23996 0.00210
2218 31.82407 468.78207 462.25000 0.00216
2219 31.83707 463.78879 432.63995 0.00231
2220 31.85007 460.22794 470.89005 0.00212
2221 31.86307 458.01137 436.81000 0.00229
2222 31.87607 457.25788 462.25000 0.00216
2223 31.88907 457.68943 475.23996 0.00210
2224 31.90207 459.11435 449.44003 0.00222
2225 31.91507 461.58860 488.41000 0.00205
2226 31.92807 465.65889 484.00000 0.00207
2227 31.94107 472.18876 484.00000 0.00207
2228 31.95407 481.99141 501.75998 0.00199
2229 31.96707 496.39390 515.29004 0.00194
2230 31.98007 518.70843 547.56000 0.00183
2231 31.99307 555.89304 580.81000 0.00172
2232 32.00607 608.64019 620.01001 0.00161
2233 32.01907 678.03903 702.25000 0.00142
2234 32.03207 765.33238 789.61005 0.00127
2235 32.04507 864.23276 894.00995 0.00112
2236 32.05807 950.92009 992.25000 0.00101
2237 32.07107 1011.34671 1056.25000 0.00095
2238 32.08407 1032.48742 1089.00000 0.00092
2239 32.09707 989.01954 1062.75989 0.00094
2240 32.11007 926.60355 1024.00000 0.00098
2241 32.12307 870.36981 992.25000 0.00101
2242 32.13607 833.38768 936.36005 0.00107
2243 32.14907 813.18161 912.04004 0.00110
2244 32.16207 789.31412 882.09003 0.00113
2245 32.17507 733.05139 841.00000 0.00119
2246 32.18807 653.08295 800.88995 0.00125
2247 32.20107 598.89872 750.75995 0.00133
2248 32.21407 555.77033 707.56000 0.00141
2249 32.22707 521.36562 686.44006 0.00146
2250 32.24007 495.13118 660.49005 0.00151
2251 32.25307 476.48738 655.36005 0.00153
2252 32.26607 465.00510 630.01001 0.00159
2253 32.27907 456.66054 625.00000 0.00160
2254 32.29207 450.68611 630.01001 0.00159
2255 32.30507 446.44374 620.01001 0.00161
2256 32.31807 443.75505 610.09003 0.00164
2257 32.33107 441.77175 600.25000 0.00167
2258 32.34407 440.36858 600.25000 0.00167
2259 32.35707 439.62522 595.35999 0.00168
2260 32.37007 439.39238 590.48999 0.00169
2261 32.38307 440.05549 571.20996 0.00175
2262 32.39607 441.51445 571.20996 0.00175
2263 32.40907 443.91638 571.20996 0.00175
2264 32.42207 448.08551 561.69006 0.00178
2265 32.43507 454.22181 566.43994 0.00177
2266 32.44807 462.20923 566.43994 0.00177
2267 32.46107 472.04053 556.96002 0.00180
2268 32.47407 483.66921 571.20996 0.00175
2269 32.48707 495.36273 590.48999 0.00169
2270 32.50007 506.31650 595.35999 0.00168
2271 32.51307 516.45112 600.25000 0.00167
2272 32.52607 525.43232 625.00000 0.00160
2273 32.53907 540.98339 640.08997 0.00156
2274 32.55207 567.09784 655.36005 0.00153
2275 32.56507 606.86962 696.95996 0.00143
2276 32.57807 662.12638 756.25000 0.00132
2277 32.59107 736.38573 846.81000 0.00118
2278 32.60407 815.37136 912.04004 0.00110
2279 32.61707 886.96950 979.68994 0.00102
2280 32.63007 944.49774 1049.76013 0.00095
2281 32.64307 965.71851 1075.83997 0.00093
2282 32.65607 938.64660 1036.84009 0.00096
2283 32.66907 891.17725 1004.89008 0.00100
2284 32.68207 842.19526 954.81000 0.00105
2285 32.69507 812.66131 906.01001 0.00110
2286 32.70807 801.55094 888.03998 0.00113
2287 32.72107 794.22865 864.35999 0.00116
2288 32.73407 779.26407 858.48993 0.00116
2289 32.74707 755.13986 829.43994 0.00121
2290 32.76007 757.19806 846.81000 0.00118
2291 32.77307 781.20483 882.09003 0.00113
2292 32.78607 821.26372 961.00000 0.00104
2293 32.79907 871.68034 1036.84009 0.00096
2294 32.81207 915.74711 1162.80994 0.00086
2295 32.82507 932.56641 1225.00000 0.00082
2296 32.83807 918.57002 1225.00000 0.00082
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4272 58.52607 695.28053 610.09003 0.00164
4273 58.53907 687.47774 595.35999 0.00168
4274 58.55207 665.93001 576.00000 0.00174
4275 58.56507 612.82541 547.56000 0.00183
4276 58.57807 584.45585 533.61005 0.00187
4277 58.59107 565.03192 533.61005 0.00187
4278 58.60407 546.91465 510.76001 0.00196
4279 58.61707 531.42793 492.84003 0.00203
4280 58.63007 521.22851 488.41000 0.00205
4281 58.64307 516.12418 492.84003 0.00203
4282 58.65607 514.85064 488.41000 0.00205
4283 58.66907 513.09930 497.28998 0.00201
4284 58.68207 512.37522 515.29004 0.00194
4285 58.69507 516.47673 529.00000 0.00189
4286 58.70807 524.51052 552.25000 0.00181
4287 58.72107 536.62832 556.96002 0.00180
4288 58.73407 551.16479 556.96002 0.00180
4289 58.74707 561.63698 576.00000 0.00174
4290 58.76007 571.45041 576.00000 0.00174
4291 58.77307 583.99066 580.81000 0.00172
4292 58.78607 599.32224 590.48999 0.00169
4293 58.79907 615.36173 610.09003 0.00164
4294 58.81207 631.18942 620.01001 0.00161
4295 58.82507 646.43789 625.00000 0.00160
4296 58.83807 663.62535 650.25000 0.00154
4297 58.85107 679.57300 681.21002 0.00147
4298 58.86407 684.79497 676.00000 0.00148
4299 58.87707 675.43323 660.49005 0.00151
4300 58.89007 668.60147 650.25000 0.00154
4301 58.90307 653.40404 645.15997 0.00155
4302 58.91607 641.20768 655.36005 0.00153
4303 58.92907 631.94719 640.08997 0.00156
4304 58.94207 623.15310 590.48999 0.00169
4305 58.95507 607.70717 595.35999 0.00168
4306 58.96807 594.90143 571.20996 0.00175
4307 58.98107 588.04600 576.00000 0.00174
4308 58.99407 589.08424 556.96002 0.00180
4309 59.00707 599.08028 547.56000 0.00183
4310 59.02007 585.24891 538.24005 0.00186
4311 59.03307 565.36770 561.69006 0.00178
4312 59.04607 551.33385 538.24005 0.00186
4313 59.05907 546.69967 552.25000 0.00181
4314 59.07207 546.00181 552.25000 0.00181
4315 59.08507 547.83711 571.20996 0.00175
4316 59.09807 543.42605 561.69006 0.00178
4317 59.11107 533.39924 571.20996 0.00175
4318 59.12407 526.39156 576.00000 0.00174
4319 59.13707 522.14487 561.69006 0.00178
4320 59.15007 504.63245 547.56000 0.00183
4321 59.16307 488.04240 524.40997 0.00191
4322 59.17607 474.42713 529.00000 0.00189
4323 59.18907 464.38164 492.84003 0.00203
4324 59.20207 456.03275 470.89005 0.00212
4325 59.21507 449.24233 462.25000 0.00216
4326 59.22807 444.04082 466.56003 0.00214
4327 59.24107 440.50640 488.41000 0.00205
4328 59.25407 438.53916 506.25000 0.00198
4329 59.26707 441.57274 506.25000 0.00198
4330 59.28007 448.85081 515.29004 0.00194
4331 59.29307 455.55911 492.84003 0.00203
4332 59.30607 442.48406 501.75998 0.00199
4333 59.31907 433.96535 492.84003 0.00203
4334 59.33207 430.89450 462.25000 0.00216
4335 59.34507 432.11100 453.68997 0.00220
4336 59.35807 434.97106 453.68997 0.00220
4337 59.37107 439.64267 453.68997 0.00220
4338 59.38407 446.59746 449.44003 0.00222
4339 59.39707 455.70312 432.63995 0.00231
4340 59.41007 466.46897 453.68997 0.00220
4341 59.42307 477.50642 470.89005 0.00212
4342 59.43607 489.15116 470.89005 0.00212
4343 59.44907 500.08624 466.56003 0.00214
4344 59.46207 508.93683 506.25000 0.00198
4345 59.47507 519.78561 510.76001 0.00196
4346 59.48807 531.40311 552.25000 0.00181
4347 59.50107 542.76524 576.00000 0.00174
4348 59.51407 553.05604 605.16003 0.00165
4349 59.52707 562.38785 645.15997 0.00155
4350 59.54007 567.06501 645.15997 0.00155
4351 59.55307 571.30329 640.08997 0.00156
4352 59.56607 568.60898 660.49005 0.00151
4353 59.57907 552.00076 620.01001 0.00161
4354 59.59207 534.83354 595.35999 0.00168
4355 59.60507 519.03764 556.96002 0.00180
4356 59.61807 505.18836 547.56000 0.00183
4357 59.63107 493.16536 519.83997 0.00192
4358 59.64407 483.35799 488.41000 0.00205
4359 59.65707 475.79441 466.56003 0.00214
4360 59.67007 470.69647 475.23996 0.00210
4361 59.68307 468.41442 492.84003 0.00203
4362 59.69607 465.28892 479.60999 0.00209
4363 59.70907 468.87849 470.89005 0.00212
4364 59.72207 461.95053 484.00000 0.00207
4365 59.73507 448.48726 475.23996 0.00210
4366 59.74807 439.89462 462.25000 0.00216
4367 59.76107 435.60849 449.44003 0.00222
4368 59.77407 431.52114 420.25000 0.00238
4369 59.78707 428.54574 432.63995 0.00231
4370 59.80007 426.92490 420.25000 0.00238
4371 59.81307 426.18261 420.25000 0.00238
4372 59.82607 426.41893 412.08997 0.00243
4373 59.83907 426.68055 412.08997 0.00243
4374 59.85207 421.79731 420.25000 0.00238
4375 59.86507 415.29321 416.15997 0.00240
4376 59.87807 409.38767 416.15997 0.00240
4377 59.89107 403.67889 416.15997 0.00240
4378 59.90407 396.58380 404.01001 0.00248
4379 59.91707 390.67967 404.01001 0.00248
4380 59.93007 385.86095 416.15997 0.00240
4381 59.94307 381.92630 408.04004 0.00245
4382 59.95607 379.08266 396.00998 0.00253
4383 59.96907 378.03085 400.00000 0.00250
4384 59.98207 378.58896 400.00000 0.00250
4385 59.99507 378.69499 396.00998 0.00253
4386 60.00807 373.48856 396.00998 0.00253
4387 60.02107 367.66160 396.00998 0.00253
4388 60.03407 363.07740 388.09003 0.00258
4389 60.04707 360.19148 384.16000 0.00260
4390 60.06007 356.04258 392.03998 0.00255
4391 60.07307 352.66019 388.09003 0.00258
4392 60.08607 350.68212 384.16000 0.00260
4393 60.09907 349.35921 388.09003 0.00258
4394 60.11207 349.07793 392.03998 0.00255
4395 60.12507 350.17967 408.04004 0.00245
4396 60.13807 351.21946 416.15997 0.00240
4397 60.15107 350.77603 412.08997 0.00243
4398 60.16407 347.27065 400.00000 0.00250
4399 60.17707 343.96146 408.04004 0.00245
4400 60.19007 342.28237 396.00998 0.00253
4401 60.20307 342.63812 380.25000 0.00263
4402 60.21607 344.44077 388.09003 0.00258
4403 60.22907 347.86469 388.09003 0.00258
4404 60.24207 352.72626 396.00998 0.00253
4405 60.25507 358.91730 388.09003 0.00258
4406 60.26807 366.46135 396.00998 0.00253
4407 60.28107 375.77385 416.15997 0.00240
4408 60.29407 387.08378 436.81000 0.00229
4409 60.30707 400.44040 457.95999 0.00218
4410 60.32007 410.57843 453.68997 0.00220
4411 60.33307 419.92368 470.89005 0.00212
4412 60.34607 429.02075 470.89005 0.00212
4413 60.35907 437.90974 479.60999 0.00209
4414 60.37207 443.65737 484.00000 0.00207
4415 60.38507 449.44787 492.84003 0.00203
4416 60.39807 457.22831 497.28998 0.00201
4417 60.41107 465.47588 497.28998 0.00201
4418 60.42407 470.22947 497.28998 0.00201
4419 60.43707 467.70577 484.00000 0.00207
4420 60.45007 466.38776 488.41000 0.00205
4421 60.46307 468.02131 488.41000 0.00205
4422 60.47607 472.20679 488.41000 0.00205
4423 60.48907 479.25283 501.75998 0.00199
4424 60.50207 489.29692 501.75998 0.00199
4425 60.51507 496.75044 519.83997 0.00192
4426 60.52807 502.26275 538.24005 0.00186
4427 60.54107 509.43162 538.24005 0.00186
4428 60.55407 523.71283 519.83997 0.00192
4429 60.56707 543.30200 576.00000 0.00174
4430 60.58007 556.08356 561.69006 0.00178
4431 60.59307 563.26230 580.81000 0.00172
4432 60.60607 568.33972 620.01001 0.00161
4433 60.61907 579.28189 625.00000 0.00160
4434 60.63207 591.45275 635.04004 0.00157
4435 60.64507 604.63384 650.25000 0.00154
4436 60.65807 617.47229 650.25000 0.00154
4437 60.67107 623.65614 686.44006 0.00146
4438 60.68407 621.89679 707.56000 0.00141
4439 60.69707 619.55973 645.15997 0.00155
4440 60.71007 619.54357 645.15997 0.00155
4441 60.72307 607.20027 635.04004 0.00157
4442 60.73607 587.18669 610.09003 0.00164
4443 60.74907 564.87096 600.25000 0.00167
4444 60.76207 549.12175 561.69006 0.00178
4445 60.77507 536.24172 556.96002 0.00180
4446 60.78807 525.47242 542.88995 0.00184
4447 60.80107 517.38503 529.00000 0.00189
4448 60.81407 514.61898 524.40997 0.00191
4449 60.82707 510.63337 529.00000 0.00189
4450 60.84007 505.26049 524.40997 0.00191
4451 60.85307 498.31479 519.83997 0.00192
4452 60.86607 502.54932 506.25000 0.00198
4453 60.87907 497.89307 506.25000 0.00198
4454 60.89207 483.03296 492.84003 0.00203
4455 60.90507 467.94691 492.84003 0.00203
4456 60.91807 462.27716 462.25000 0.00216
4457 60.93107 460.05483 462.25000 0.00216
4458 60.94407 459.00009 466.56003 0.00214
4459 60.95707 455.02731 453.68997 0.00220
4460 60.97007 450.62875 462.25000 0.00216
4461 60.98307 447.83545 445.21002 0.00225

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             
? #Can find this by looking at line numbers in table below
_reflns_limit_h_min              ? #All of these - see table below
_reflns_limit_h_max              ?
_reflns_limit_k_min              ?
_reflns_limit_k_max              ?
_reflns_limit_l_min              ?
_reflns_limit_l_max              ?
_reflns_d_resolution_high        ? #Look in column 4 below
_reflns_d_resolution_low         ?

# start Validation Reply Form
_vrf_ATOM006_I                   
;
PROBLEM: _atom_site_U_iso_or_equiv is missing
RESPONSE: Thermal parameters quoted in Beq                 
;
# end Validation Reply Form                                
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#    
