# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_CP2_CO2_pwd_22
_database_code_depnum_ccdc_archive 'CCDC 2017261'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 22: 7 atm CO2 depres
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_22
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.720(5)
_cell_length_b                   28.048(4)
_cell_length_c                   11.116(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.72(6)
_cell_angle_gamma                90
_cell_volume                     1458.3(8)
_cell_angle_dihedral             109.98(2)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.363(12) 0.1893(14) 0.582(5) 1.000 Uiso 0.004 4
O1 O 0.54(4) 0.1709(18) 0.751(8) 1.000 Uiso 0.015 4
O2 O 0.827(29) 0.1949(18) 0.915(12) 1.000 Uiso 0.015 4
O3 O 1.160(22) 0.292(6) 0.974(9) 1.000 Uiso 0.015 4
O4 O 0.723(27) 0.306(6) 1.031(7) 1.000 Uiso 0.015 4
N1 N 0.475(30) 0.2531(11) 0.652(9) 1.000 Uiso 0.015 4
N2 N 0.692(26) 0.3352(19) 0.762(9) 1.000 Uiso 0.015 4
N3 N 0.259(18) 0.1205(14) 0.542(7) 1.000 Uiso 0.015 4
C1 C 0.677(22) 0.2008(14) 0.816(11) 1.000 Uiso 0.015 4
C2 C 0.648(26) 0.2510(12) 0.761(8) 1.000 Uiso 0.015 4
C3 C 0.42(3) 0.2958(17) 0.597(10) 1.000 Uiso 0.015 4
C4 C 0.51(4) 0.3369(22) 0.657(11) 1.000 Uiso 0.015 4
C5 C 0.744(16) 0.2925(18) 0.822(6) 1.000 Uiso 0.015 4
C6 C 0.881(21) 0.2935(25) 0.955(6) 1.000 Uiso 0.015 4
C7 C 0.088(27) 0.1009(22) 0.625(8) 1.000 Uiso 0.015 4
C8 C 0.300(15) 0.0957(14) 0.434(6) 1.000 Uiso 0.015 4
C9 C 0.19(3) 0.0484(19) 0.415(3) 1.000 Uiso 0.015 4
C10 C -0.026(10) 0.0537(15) 0.606(5) 1.000 Uiso 0.015 4
C11 C 0.035(20) 0.0272(16) 0.5048(30) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.11840
_pd_proc_ls_prof_wR_factor       0.17708
_gsas_proc_ls_prof_R_B_factor    0.17435
_gsas_proc_ls_prof_wR_B_factor   0.25654
_pd_proc_ls_prof_wR_expected     0.01117
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    7877.749, -16586.679, -26026.295, 217251.227, 43536.118, 
    -1.163719706e6, 54834.367, 3.135896963e6, -220262.296, -4.495536229e6, 
    197941.748, 3.269968697e6, -52127.201, -949912.793, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         14.024
_reflns_d_resolution_high        1.930

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00800
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00800
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
8835.8 8431.3603 8412.7134 0.000113176
8681.03 8340.9952 8322.1989 0.0001151938
8464.52 8252.6182 8233.6707 0.0001181403
8398.36 8166.191 8147.0904 0.0001190708
8246.41 8081.6762 8062.4205 0.000121265
8013.63 7999.0366 7979.624 0.0001247873
8295.45 7918.2361 7898.6645 0.0001205479
7918.15 7839.2387 7819.5062 0.0001262921
7792.19 7762.0094 7742.1139 0.0001283336
7896.34 7686.5135 7666.453 0.0001266408
7570.98 7612.7171 7592.4894 0.0001320832
7710.01 7540.5866 7520.1896 0.0001297014
7626.86 7470.0892 7449.5207 0.0001311155
7406.86 7401.1925 7380.4502 0.00013501
7405.96 7333.8646 7312.9464 0.0001350263
7254.68 7268.0744 7246.9778 0.0001378421
7152.55 7203.791 7182.5138 0.0001398104
7295.87 7140.9842 7119.524 0.0001370637
6975.56 7079.6243 7057.9786 0.0001433577
7036.97 7019.682 6997.8484 0.0001421064
6976.25 6961.1286 6939.1046 0.0001433433
6776.65 6903.936 6881.719 0.0001475656
6785.36 6848.0763 6825.6637 0.0001473761
6791.1 6793.5223 6770.9114 0.0001472517
6558.11 6740.2472 6717.4353 0.0001524832
6716.26 6688.2247 6665.209 0.0001488924
6453.96 6637.4288 6614.2066 0.0001549434
6503.32 6587.8342 6564.4026 0.0001537675
6460.83 6539.4159 6515.7719 0.0001547788
6388.52 6492.1493 6468.2901 0.0001565308
6301.22 6446.0104 6421.9328 0.0001586995
6312.48 6400.9754 6376.6764 0.0001584164
6167.71 6357.0212 6332.4976 0.0001621346
6216.13 6314.1248 6289.3735 0.000160872
6134.67 6272.2639 6247.2815 0.0001630081
6074.61 6231.4163 6206.1996 0.0001646196
6115.53 6191.5606 6166.1061 0.0001635184
5999.23 6152.6754 6126.9797 0.000166688
5994.83 6114.7399 6088.7994 0.0001668103
6007.4 6078.0374 6051.5447 0.0001664614
5853.2 6041.9414 6015.1955 0.0001708468
5868.06 6006.7348 5979.732 0.0001704139
5898.95 5972.3982 5945.1347 0.0001695218
5760.86 5938.9127 5911.3845 0.0001735853
5790.62 5906.2596 5878.4627 0.0001726932
5709.17 5874.4206 5846.3509 0.0001751566
5679.94 5843.3777 5815.0311 0.0001760581
5680.2 5813.1476 5784.4856 0.0001760501
5638.56 5783.6447 5754.697 0.00017735
5529.18 5754.886 5725.6483 0.0001808584
5668 5726.8551 5697.3228 0.0001764292
5478.49 5699.5354 5669.7039 0.0001825322
5521.05 5672.9111 5642.7758 0.0001811248
5485.65 5646.9666 5616.5225 0.0001822937
5448.8 5621.6863 5590.9285 0.0001835266
5480.37 5597.7051 5566.6287 0.0001824695
5434.53 5573.7121 5542.3119 0.0001840084
5380.99 5550.3391 5518.6098 0.0001858391
5415.93 5527.5719 5495.5082 0.0001846405
5283.94 5505.3965 5472.9929 0.0001892528
5359.66 5483.7993 5451.0501 0.000186579
5314.72 5462.7669 5429.6666 0.0001881568
5278.42 5442.2864 5408.8289 0.0001894508
5291.44 5422.3447 5388.5241 0.0001889844
5220.62 5402.9294 5368.7395 0.0001915484
5182.21 5384.0282 5349.4627 0.0001929677
5265.78 5365.6289 5330.6815 0.0001899054
5178.56 5347.7199 5312.3839 0.0001931039
5195.98 5330.2895 5294.5582 0.0001924562
5207.21 5313.3264 5277.193 0.0001920414
5058.11 5296.8196 5260.2769 0.0001977023
5127.8 5280.7582 5243.7991 0.0001950157
5133.48 5265.1316 5227.7486 0.0001947997
5081.02 5249.9294 5212.1151 0.0001968107
5053.77 5235.1416 5196.888 0.0001978719
5089.9 5220.758 5182.0574 0.0001964677
5000.02 5206.7692 5167.6132 0.0001999993
5075.86 5193.1655 5153.5459 0.0001970108
4975.91 5179.9377 5139.8459 0.0002009684
5009.85 5167.0766 5126.5039 0.0001996067
5008.13 5154.5735 5113.5108 0.0001996756
4938.06 5142.4197 5100.8577 0.0002025083
4977.86 5130.6066 5088.536 0.0002008898
4971.05 5119.1261 5076.5371 0.0002011646
4919.55 5107.9701 5064.8527 0.0002032706
4973.18 5097.1306 5053.4746 0.0002010785
4913.21 5086.6 5042.3949 0.0002035329
4900.59 5076.3708 5031.6058 0.0002040571
4915.08 5066.4355 5021.0996 0.0002034557
4859.99 5056.7872 5010.869 0.0002057619
4904.79 5047.4188 5000.9066 0.0002038824
4909.48 5038.3235 4991.2053 0.0002036875
4822.63 5029.4947 4981.7582 0.0002073561
4876.56 5020.9259 4972.5584 0.0002050624
4848.76 5012.6109 4963.5994 0.0002062385
4786.36 5004.5435 4954.8746 0.0002089272
4858.32 4996.7178 4946.3777 0.0002058322
4798.99 4989.128 4938.1025 0.0002083774
4819.34 4981.7684 4930.0429 0.0002074977
4800.7 4974.6336 4922.1932 0.0002083029
4801.37 4967.7182 4914.5474 0.0002082734
4788.39 4961.0171 4907.1 0.0002088384
4833.06 4954.5252 4899.8455 0.0002069083
4727.27 4948.2377 4892.7784 0.0002115382
4784.5 4942.1499 4885.8937 0.0002090081
4765.04 4936.2571 4879.1862 0.0002098622
4740.49 4930.555 4872.6508 0.0002109488
4782.8 4925.0392 4866.2828 0.0002090825
4736.18 4919.7057 4860.0774 0.0002111407
4734.24 4914.5504 4854.0299 0.0002112272
4768.93 4909.5694 4848.136 0.0002096909
4704.8 4904.7591 4842.3911 0.0002125492
4731.12 4900.1158 4836.7911 0.0002113661
4768.93 4895.6362 4831.3317 0.0002096903
4666.89 4891.3168 4826.0088 0.0002142751
4740.93 4887.1545 4820.8186 0.0002109292
4685.1 4883.1463 4815.7572 0.0002134426
4714.85 4879.2892 4810.8207 0.0002120956
4709.31 4875.5806 4806.0056 0.0002123454
4696.85 4872.0177 4801.3082 0.0002129085
4689.64 4868.5981 4796.7252 0.0002132363
4682.58 4865.3194 4792.2531 0.0002135574
4639.96 4862.1793 4787.8887 0.0002155188
4707.8 4859.1758 4783.6287 0.0002124135
4693.56 4856.307 4779.4701 0.0002130577
4670.12 4853.5709 4775.4098 0.0002141271
4658.52 4850.966 4771.445 0.0002146608
4677.71 4848.4907 4767.5726 0.0002137797
4656 4846.1435 4763.79 0.0002147766
4693.45 4843.9233 4760.0945 0.0002130626
4650.42 4841.8289 4756.4834 0.0002150343
4667.68 4839.8593 4752.9542 0.0002142393
4690.93 4838.0555 4749.5045 0.0002131771
4635.79 4836.3335 4746.1317 0.0002157126
4651.44 4834.7345 4742.8337 0.000214987
4688.41 4833.258 4739.6081 0.0002132917
4628.42 4831.9039 4736.4527 0.0002160564
4653.99 4830.6722 4733.3654 0.0002148698
4646.93 4829.563 4730.3441 0.0002151958
4643.4 4828.5768 4727.3869 0.0002153594
4677.23 4827.7139 4724.4917 0.0002138022
4622.94 4826.9752 4721.6568 0.0002163126
4661.24 4826.3616 4718.8802 0.000214535
4654.11 4825.8742 4716.1603 0.0002148641
4607.61 4825.5145 4713.4953 0.0002170321
4662.13 4825.2838 4710.8835 0.0002144942
4662.21 4825.1841 4708.3234 0.0002144904
4640.38 4825.2174 4705.8134 0.0002154992
4658.7 4825.3861 4703.352 0.000214652
4618.91 4825.6926 4700.9377 0.0002165017
4655.48 4826.14 4698.5692 0.0002148005
4645.51 4826.7313 4696.245 0.0002152615
4669.99 4827.4701 4693.964 0.0002141334
4656.68 4828.3603 4691.7247 0.0002147451
4673.05 4829.406 4689.5261 0.0002139931
4644.08 4830.6118 4687.3669 0.0002153278
4680.65 4831.9827 4685.2459 0.0002136454
4648.34 4833.5241 4683.1622 0.0002151302
4679.05 4835.2419 4681.1146 0.0002137191
4666.54 4837.1426 4679.102 0.0002142914
4665.43 4839.2332 4677.1236 0.0002143428
4687.33 4841.521 4675.1784 0.0002133409
4700.32 4844.0143 4673.2654 0.0002127513
4652.86 4846.7217 4671.3839 0.0002149221
4696.13 4849.6528 4669.5329 0.0002129414
4698.88 4852.818 4667.7116 0.0002128165
4713.67 4856.2284 4665.9193 0.0002121487
4700.18 4859.896 4664.1552 0.0002127582
4693.6 4863.834 4662.4185 0.0002130564
4710.63 4868.0564 4660.7087 0.0002122854
4710.73 4872.5785 4659.0251 0.0002122811
4700.25 4877.4169 4657.3669 0.0002127545
4728.84 4882.5898 4655.7336 0.0002114681
4758.46 4888.2432 4654.1247 0.000210152
4716.29 4894.1455 4652.5395 0.0002120314
4778.01 4903.2973 4653.8286 0.0002092925
4745.69 4910.0375 4652.3052 0.0002107179
4780.63 4917.2286 4650.8041 0.0002091775
4755.92 4924.9006 4649.325 0.0002102641
4805.24 4933.0865 4647.8673 0.0002081064
4780.54 4941.8217 4646.4306 0.0002091817
4828.85 4951.1455 4645.0146 0.0002070882
4796.6 4961.1009 4643.6188 0.000208481
4822.67 4971.7352 4642.2429 0.0002073537
4836.05 4983.3024 4640.8865 0.0002067804
4831.47 4995.4563 4639.5493 0.0002069762
4869.26 5008.4618 4638.231 0.0002053699
4893.37 5022.3885 4636.9313 0.0002043577
4897.42 5037.3141 4635.6499 0.0002041895
4910.07 5053.325 4634.3866 0.000203663
4915.25 5070.517 4633.141 0.0002034487
4946.28 5088.9973 4631.913 0.0002021721
5006.59 5108.8854 4630.7023 0.0001997365
4959.61 5130.3157 4629.5087 0.0002016287
5013.77 5153.4391 4628.3321 0.0001994506
5041.85 5178.4266 4627.1721 0.0001983398
5064.36 5205.4687 4626.0287 0.0001974579
5089.09 5234.7842 4624.9017 0.0001964986
5121.67 5266.6211 4623.7909 0.0001952491
5114.73 5301.2622 4622.6962 0.000195514
5194.67 5339.0316 4621.6174 0.0001925048
5197.1 5380.302 4620.5544 0.0001924151
5277.35 5425.5047 4619.5071 0.0001894889
5324.19 5475.1347 4618.4754 0.0001878217
5406.29 5529.773 4617.4592 0.0001849696
5410.92 5590.0979 4616.4583 0.0001848117
5483.28 5656.9061 4615.4727 0.0001823725
5564.36 5731.1384 4614.5023 0.0001797154
5618.69 5813.9138 4613.547 0.0001779775
5690.61 5906.5681 4612.6068 0.0001757278
5747.55 6010.7097 4611.6816 0.0001739872
5870.03 6128.29 4610.7713 0.000170357
5931.61 6261.6775 4609.8759 0.0001685885
6053.31 6413.7991 4608.9953 0.000165199
6181.86 6588.2824 4608.1294 0.0001617636
6371.95 6789.6695 4607.2783 0.0001569378
6504.89 7023.7082 4606.4419 0.0001537305
6749.97 7297.7496 4605.6202 0.0001481488
7013 7621.3177 4604.813 0.0001425925
7380.68 8006.9472 4604.0205 0.0001354888
7772.69 8471.4321 4603.2425 0.0001286555
8310.93 9038.2932 4602.4791 0.0001203235
8986.02 9743.0648 4601.7301 0.000111284
10005.4 10646.8548 4600.9957 0.000099946
11208.1 11870.6675 4600.2758 0.0000892217
13480.9 13673.5424 4599.5703 0.0000741794
16513.5 16601.2641 4598.8792 0.0000605564
21602.1 21703.0953 4598.2026 0.0000462915
29865.3 30721.2725 4597.5403 0.0000334836
44641.1 46010.2981 4596.8925 0.000022401
66745.1 69864.6095 4596.259 0.0000149823
101367 103051.9474 4595.64 0.0000098651
142422 142765.3588 4595.0352 0.0000070214
182608 181131.4942 4594.4448 0.0000054762
207155 206435.9131 4593.8688 0.0000048273
208339 207442.1524 4593.307 0.0000047999
181427 182171.9466 4592.7596 0.0000055118
140552 142167.718 4592.2264 0.0000071148
100582 101325.4669 4591.7075 0.0000099421
66464.2 67791.2403 4591.2028 0.0000150458
43157.4 44114.4216 4590.7123 0.0000231709
29779.6 29283.007 4590.2361 0.0000335799
20716 20767.3416 4589.7741 0.0000482716
15885.5 16058.5372 4589.3262 0.0000629502
12795.5 13375.8372 4588.8925 0.0000781527
10721.7 11703.0018 4588.4729 0.0000932681
9459.02 10542.2668 4588.0674 0.0001057192
8558.01 9669.3674 4587.6759 0.0001168496
7892.48 8981.5233 4587.2985 0.0001267027
7458.4 8425.4293 4586.9351 0.0001340771
7060.85 7968.5819 4586.5857 0.0001416259
6767.7 7588.6962 4586.2502 0.0001477608
6610.31 7269.535 4585.9285 0.0001512789
6426.7 6998.9564 4585.6208 0.0001556009
6384.01 6767.6652 4585.3269 0.0001566414
6350.99 6568.4808 4585.0467 0.0001574558
6393.3 6395.7813 4584.7803 0.0001564138
6521.49 6245.1177 4584.5276 0.000153339
6755.62 6112.9333 4584.2885 0.0001480248
7087.75 5996.3597 4584.0629 0.0001410884
7483 5893.0611 4583.8509 0.0001336364
7821.47 5801.1209 4583.6524 0.0001278531
7970.63 5718.9632 4583.4673 0.0001254606
7888.81 5645.269 4583.2955 0.0001267618
7506.57 5578.9375 4583.137 0.0001332165
7072.36 5519.0411 4582.9918 0.0001413956
6535.26 5464.7943 4582.8597 0.0001530163
6032.4 5415.5314 4582.7406 0.0001657716
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5467.41 4836.066 3745.4486 0.0001829021
5545.74 4839.6153 3741.799 0.0001803187
5558.18 4829.2977 3738.0973 0.000179915
5492.29 4804.784 3734.3441 0.0001820733
5351.81 4767.6242 3730.5397 0.000186853
5148.44 4721.3272 3726.6847 0.0001942338
4919.43 4670.0376 3722.7796 0.0002032753
4679.41 4617.9233 3718.8248 0.0002137022
4448.63 4568.4777 3714.8208 0.000224788
4251.06 4524.2226 3710.7683 0.0002352351
4095.43 4486.7667 3706.6678 0.000244175
3974.86 4456.9479 3702.5199 0.0002515811
3877.96 4435.0191 3698.3252 0.0002578681
3818.51 4420.7394 3694.0843 0.0002618822
3763.53 4413.4301 3689.7978 0.0002657081
3740.37 4411.9419 3685.4665 0.0002673529
3714.68 4414.6273 3681.091 0.000269202
3714.65 4419.4932 3676.672 0.0002692037
3709.59 4424.1724 3672.2102 0.0002695716
3716.26 4426.4263 3667.7063 0.000269088
3737.27 4424.5592 3663.1612 0.0002675751
3755.2 4417.7995 3658.5756 0.0002662973
3781.92 4406.4112 3653.9502 0.0002644161
3814.71 4391.3156 3649.286 0.0002621435
3858.52 4374.5717 3644.5837 0.0002591666
3916.41 4357.6708 3639.8442 0.0002553361
3967.53 4342.0965 3635.0684 0.0002520462
4033.74 4328.8421 3630.2572 0.0002479091
4102.78 4318.307 3625.4114 0.0002437375
4181.81 4310.2664 3620.532 0.000239131
4266.18 4304.019 3615.62 0.0002344017
4335.22 4298.6006 3610.6763 0.0002306687
4407.36 4293.1551 3605.702 0.0002268929
4448.73 4287.2798 3600.6979 0.0002247833
4475.57 4281.1899 3595.6652 0.0002234352
4496.97 4275.6643 3590.6049 0.0002223716
4476.77 4271.7787 3585.518 0.0002233751
4456.83 4270.5367 3580.4057 0.0002243747
4406.73 4272.7106 3575.269 0.0002269257
4365.83 4278.7074 3570.1091 0.0002290517
4324.17 4288.4343 3564.9271 0.0002312584
4289.17 4301.4797 3559.7241 0.000233145
4293.05 4317.0782 3554.5013 0.0002329344
4277.52 4334.1311 3549.26 0.00023378
4313.19 4351.1402 3544.0012 0.0002318468
4343.04 4366.1743 3538.7264 0.0002302531
4381.24 4377.0055 3533.4366 0.0002282461
4423.21 4381.4125 3528.1332 0.0002260803
4436.99 4377.7147 3522.8174 0.0002253783
4446.08 4365.3297 3517.4906 0.0002249168
4418.02 4345.0646 3512.154 0.0002263457
4395.58 4318.9266 3506.809 0.0002275011
4350.88 4289.5816 3501.4569 0.0002298386
4309.13 4259.699 3496.0991 0.0002320652
4281.13 4231.5074 3490.737 0.0002335835
4237.91 4206.6007 3485.372 0.0002359656
4221.97 4185.9796 3480.0054 0.0002368562
4198.96 4170.1554 3474.6387 0.0002381541
4190.32 4159.2609 3469.2734 0.0002386451
4184.61 4153.0943 3463.9109 0.0002389706
4183.4 4151.0791 3458.5526 0.0002390401
4199.49 4152.2916 3453.2001 0.0002381247
4204.38 4155.5424 3447.8548 0.0002378471
4232.5 4159.6138 3442.5183 0.0002362667
4255.73 4163.5987 3437.1921 0.0002349777
4274.56 4167.2049 3431.8776 0.0002339416
4322.57 4170.8513 3426.5766 0.0002313435
4352.49 4175.5363 3421.2905 0.0002297536
4389.64 4182.4466 3416.0209 0.0002278088
4446.63 4192.5325 3410.7694 0.0002248891
4480.65 4206.1592 3405.5376 0.0002231816
4538.96 4222.8505 3400.3271 0.0002203148
4562.62 4241.1829 3395.1395 0.0002191721
4629.27 4258.7969 3389.9765 0.000216017
4670.32 4272.6925 3384.8397 0.0002141183
4720.38 4279.6987 3379.7306 0.0002118475
4760.76 4277.1896 3374.6511 0.0002100503
4780.16 4263.6796 3369.6027 0.000209198
4821.86 4239.4661 3364.5871 0.0002073889
4824.91 4206.0063 3359.606 0.0002072582
4822.29 4165.7251 3354.661 0.0002073704
4807.59 4121.3509 3349.7539 0.0002080043
4766.78 4075.4575 3344.8864 0.0002097857
4720.43 4030.2362 3340.0601 0.000211845
4659.97 3987.4361 3335.2768 0.0002145935
4595.39 3948.3223 3330.5381 0.0002176094
4539.1 3913.726 3325.8458 0.0002203083
4460.92 3884.0903 3321.2016 0.0002241691
4415.06 3859.4959 3316.6072 0.0002264976
4365.72 3839.7456 3312.0643 0.0002290573
4326.49 3824.3492 3307.5746 0.000231134
4301.19 3812.5781 3303.1398 0.0002324942
4268.38 3803.5177 3298.7617 0.0002342805
4253.35 3796.1601 3294.442 0.0002351089
4234.09 3789.5698 3290.1823 0.0002361782
4214.99 3783.0494 3285.9844 0.0002372482
4218 3776.2457 3281.8499 0.0002370794
4197.84 3769.149 3277.7807 0.000238218
4192.01 3761.9827 3273.7782 0.0002385486
4184.97 3755.0395 3269.8444 0.0002389507
4172.77 3748.5795 3265.9807 0.0002396496
4165.71 3742.8178 3262.189 0.0002400552
4143.19 3737.9551 3258.4707 0.00024136
4132.77 3734.2347 3254.8277 0.0002419686
4112.32 3731.996 3251.2615 0.0002431715
4084.78 3731.6329 3247.7738 0.0002448111
4074.03 3733.5939 3244.3662 0.0002454567
4043.2 3738.3164 3241.0402 0.0002473293
4033.71 3746.1425 3237.7975 0.0002479107
4006.91 3757.3199 3234.6396 0.0002495685
3995.05 3771.9129 3231.5681 0.0002503098
3997.83 3789.8018 3228.5845 0.0002501357
3998.31 3810.6653 3225.6903 0.0002501056
4006.18 3833.9625 3222.8871 0.0002496143
3997.98 3858.954 3220.1762 0.0002501262
4016.12 3884.6736 3217.5592 0.0002489963
4015.28 3909.9339 3215.0375 0.0002490489
4022.5 3933.4421 3212.6125 0.0002486015
4041.72 3953.8179 3210.2855 0.0002474196
4025.12 3969.7062 3208.0579 0.0002484393
4045.81 3979.8745 3205.931 0.0002471692
4046.92 3983.3434 3203.9062 0.0002471016
4063.28 3979.6616 3201.9846 0.0002461063
4106.98 3969.1321 3200.1676 0.0002434881
4129.29 3952.9011 3198.4562 0.000242172
4203.28 3932.7074 3196.8517 0.0002379095
4268.8 3910.4795 3195.3552 0.0002342583
4345.58 3887.9227 3193.9678 0.000230119
4418.26 3866.2025 3192.6904 0.0002263334
4463.01 3845.9372 3191.5242 0.0002240638
4504.91 3827.2696 3190.4701 0.0002219795
4517.41 3810.0192 3189.5289 0.0002213657
4513.97 3793.9001 3188.7016 0.0002215344
4501.53 3778.5501 3187.989 0.000222147
4465.67 3763.5237 3187.3919 0.0002239304
4438.76 3748.3091 3186.9109 0.0002252883
4395.04 3732.3006 3186.5468 0.0002275292
4354.81 3714.9589 3186.3002 0.000229631
4320.18 3695.995 3186.1717 0.0002314717
4231.29 3675.5009 3186.1617 0.0002363343
4165.83 3653.9737 3186.2707 0.0002400485
4060.1 3632.1965 3186.4991 0.0002462995
3956.78 3611.0282 3186.8472 0.0002527311
3861.35 3591.2239 3187.3153 0.0002589773
3748.24 3573.3517 3187.9036 0.0002667916
3669.5 3557.7558 3188.6121 0.0002725167
3570.67 3544.5687 3189.441 0.0002800593
3508.2 3533.7826 3190.3902 0.0002850461
3461.21 3525.2841 3191.4597 0.0002889158
3392.91 3518.9001 3192.6492 0.0002947322
3362.55 3514.4658 3193.9586 0.0002973933
3326.94 3511.85 3195.3874 0.0003005758
3290.22 3510.9916 3196.9353 0.0003039315
3284.77 3511.9144 3198.6018 0.0003044344
3255.97 3514.708 3200.3863 0.0003071282
3257.67 3519.5222 3202.2881 0.0003069679
3237.32 3526.5447 3204.3065 0.000308898
3245.27 3535.984 3206.4406 0.0003081405
3249.82 3548.0516 3208.6894 0.0003077093
3244.76 3563.0639 3211.0519 0.0003081891
3265.35 3581.2897 3213.5269 0.0003062463
3281.73 3603.0746 3216.1132 0.0003047182
3300.62 3628.8036 3218.8094 0.0003029726
3329.34 3658.9011 3221.614 0.0003003602
3354.72 3693.8081 3224.5255 0.0002980869
3410 3734.1002 3227.5421 0.0002932552
3448.15 3780.2529 3230.662 0.0002900111
3518.99 3832.773 3233.8833 0.0002841722
3590.6 3892.0845 3237.2039 0.0002785051
3681.27 3958.4666 3240.6216 0.0002716451
3809.58 4031.9532 3244.1342 0.0002624961
3919.51 4112.1155 3247.7391 0.0002551339
4070.66 4197.9045 3251.4338 0.0002456606
4212.09 4287.3487 3255.2155 0.000237412
4331.65 4377.358 3259.0815 0.0002308587
4444.02 4463.7067 3263.0287 0.0002250214
4515.57 4541.1823 3267.054 0.0002214559
4567.6 4604.3274 3271.154 0.0002189335
4604.4 4648.4235 3275.3254 0.0002171831
4593.46 4670.6003 3279.5645 0.0002177006
4587.09 4670.6241 3283.8676 0.0002180029
4551.82 4650.9673 3288.2307 0.0002196922
4520.56 4616.1411 3292.6498 0.0002212116
4491.69 4571.6065 3297.1205 0.0002226332
4464.71 4522.659 3301.6386 0.0002239786
4456.39 4473.6926 3306.1993 0.0002243969
4463.9 4427.6971 3310.7979 0.0002240195
4477.26 4386.655 3315.4295 0.0002233504
4521.79 4351.1345 3320.0887 0.0002211511
4545.78 4320.8812 3324.7705 0.0002199842
4589.31 4295.0776 3329.4691 0.000217898
4597.7 4272.4444 3334.1788 0.0002175003
4581.37 4251.4894 3338.8938 0.0002182754
4553 4230.6161 3343.6079 0.0002196355
4463.83 4208.3102 3348.3147 0.0002240229
4406.73 4183.4072 3353.0076 0.0002269257
4303.91 4155.3594 3357.6799 0.0002323468
4219.52 4124.3648 3362.3247 0.000236994
4148.53 4091.3121 3366.9345 0.0002410491
4068.89 4057.4895 3371.5021 0.0002457677
4019.54 4024.211 3376.0197 0.0002487842
3958.35 3992.5473 3380.4793 0.0002526307
3915.02 3963.199 3384.8729 0.0002554267
3870.92 3936.4441 3389.1919 0.0002583358
3815.1 3912.2896 3393.4277 0.0002621163
3786.73 3890.5368 3397.5715 0.0002640802
3735.94 3870.8744 3401.6139 0.0002676697
3691.22 3852.9665 3405.5456 0.0002709132
3646.05 3836.4553 3409.3568 0.0002742697
3598.62 3820.9692 3413.0375 0.0002778843
3574.46 3806.1538 3416.5775 0.0002797624
3529.75 3791.7044 3419.9662 0.0002833062
3508.06 3777.4116 3423.1927 0.0002850576
3487.72 3763.2069 3426.2459 0.0002867205
3461.86 3749.1686 3429.1143 0.0002888618
3445.27 3735.5014 3431.7863 0.0002902532
3427.36 3722.4897 3434.2496 0.0002917703
3399.98 3710.4141 3436.4921 0.0002941199
3399.39 3699.5231 3438.5009 0.0002941703
3369.03 3690.0025 3440.2631 0.0002968218
3352.93 3681.9555 3441.7652 0.0002982465
3338.79 3675.431 3442.9937 0.0002995093
3315.74 3670.4332 3443.9345 0.0003015925
3313.6 3666.9159 3444.5731 0.0003017863
3295.59 3664.8012 3444.895 0.0003034361
3292.79 3663.9733 3444.8849 0.0003036932
3287.31 3664.2463 3444.5274 0.0003041997
3269.23 3665.3655 3443.8067 0.0003058822
3287.16 3666.9574 3442.7066 0.0003042135
3270.81 3668.5153 3441.2105 0.0003057346
3289.56 3669.4104 3439.3014 0.0003039919
3283.83 3668.9095 3436.962 0.0003045226
3280.33 3666.2862 3434.1744 0.000304847
3310.69 3660.9569 3430.9205 0.0003020518
3292.05 3652.6056 3427.1818 0.000303762
3317.04 3641.2687 3422.939 0.0003014741
3316.18 3627.2987 3418.1729 0.0003015516
3319.02 3611.2573 3412.8635 0.0003012941
3331.1 3593.7727 3406.9906 0.000300201
3318.96 3575.4082 3400.5332 0.0003012994
3332.16 3556.6134 3393.4703 0.0003001053
3332.76 3537.6872 3385.7801 0.0003000512
3343.32 3518.7939 3377.4405 0.0002991034
3346.61 3500.0454 3368.4288 0.0002988098
3356.48 3481.4315 3358.722 0.0002979315
3369.81 3462.9176 3348.2963 0.0002967523
3389.2 3444.4414 3337.1277 0.0002950552
3399.95 3425.9203 3325.1917 0.0002941219
3415.06 3407.2685 3312.463 0.0002928198
3430.04 3388.3979 3298.916 0.0002915412
3437.64 3369.2176 3284.5246 0.0002908972
3457.35 3349.6433 3269.262 0.0002892382
3450.83 3329.5912 3253.101 0.000289785
3476.24 3308.9839 3236.0138 0.0002876666
3484.52 3287.7484 3217.972 0.0002869838
3490.92 3265.8146 3198.9467 0.0002864575
3518.78 3243.1178 3178.9084 0.0002841895
3511.12 3219.5977 3157.827 0.0002848094
3543.83 3195.1961 3135.6717 0
3556.38 0 0 0
3570.29 0 0 0
3596.52 0 0 0
3602.57 0 0 0
3632.27 0 0 0
3651.69 0 0 0

#--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_CP2_CO2_pwd_4
_database_code_depnum_ccdc_archive 'CCDC 2017262'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 4: 10 atm CO2
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_4
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.721(4)
_cell_length_b                   28.074(4)
_cell_length_c                   11.108(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.66(4)
_cell_angle_gamma                90
_cell_volume                     1459.2(6)
_cell_angle_dihedral             110.14(1)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.359(11) 0.1895(13) 0.582(4) 1.000 Uiso 0.004 4
O1 O 0.54(3) 0.1709(18) 0.751(7) 1.000 Uiso 0.015 4
O2 O 0.823(26) 0.1949(18) 0.915(11) 1.000 Uiso 0.015 4
O3 O 1.171(20) 0.284(5) 0.965(8) 1.000 Uiso 0.015 4
O4 O 0.765(23) 0.311(5) 1.030(6) 1.000 Uiso 0.015 4
N1 N 0.475(23) 0.2531(10) 0.652(8) 1.000 Uiso 0.015 4
N2 N 0.692(25) 0.3352(18) 0.763(8) 1.000 Uiso 0.015 4
N3 N 0.259(17) 0.1205(12) 0.542(6) 1.000 Uiso 0.015 4
C1 C 0.674(20) 0.2008(13) 0.817(10) 1.000 Uiso 0.015 4
C2 C 0.644(27) 0.2510(12) 0.762(8) 1.000 Uiso 0.015 4
C3 C 0.41(3) 0.2958(16) 0.597(8) 1.000 Uiso 0.015 4
C4 C 0.516(32) 0.3369(19) 0.656(10) 1.000 Uiso 0.015 4
C5 C 0.745(15) 0.2923(18) 0.822(6) 1.000 Uiso 0.015 4
C6 C 0.897(18) 0.2929(23) 0.952(5) 1.000 Uiso 0.015 4
C7 C 0.087(28) 0.1009(20) 0.625(8) 1.000 Uiso 0.015 4
C8 C 0.300(13) 0.0958(13) 0.434(6) 1.000 Uiso 0.015 4
C9 C 0.190(30) 0.0484(17) 0.4155(25) 1.000 Uiso 0.015 4
C10 C -0.026(9) 0.0538(14) 0.607(5) 1.000 Uiso 0.015 4
C11 C 0.035(18) 0.0272(16) 0.5049(29) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375


_pd_proc_ls_prof_R_factor        0.10792
_pd_proc_ls_prof_wR_factor       0.16160
_gsas_proc_ls_prof_R_B_factor    0.16531
_gsas_proc_ls_prof_wR_B_factor   0.25041
_pd_proc_ls_prof_wR_expected     0.01040
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    9683.294, -19026.951, -28468.955, 231265.132, -4770.890, 
    -1.181817568e6, 315627.125, 3.090921445e6, -729460.881, -4.349993248e6, 
    634214.875, 3.131420319e6, -189951.040, -905924.527, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

####################################################################### 
# 
# 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_CP2_CO2_pwd_17
_database_code_depnum_ccdc_archive 'CCDC 2017266'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 17: 30 atm CO2 depres
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_17
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.726(8)
_cell_length_b                   28.268(5)
_cell_length_c                   11.194(29)
_cell_angle_alpha                90
_cell_angle_beta                 98.24(8)
_cell_angle_gamma                90
_cell_volume                     1480.0(12)
_cell_angle_dihedral             108.71(4)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.365(16) 0.1894(12) 0.581(6) 1.000 Uiso 0.004 4
O1 O 0.54(5) 0.1709(13) 0.751(10) 1.000 Uiso 0.015 4
O2 O 0.828(30) 0.1949(17) 0.915(14) 1.000 Uiso 0.015 4
O3 O 1.167(27) 0.293(7) 0.968(11) 1.000 Uiso 0.015 4
O4 O 0.73(3) 0.303(8) 1.032(9) 1.000 Uiso 0.015 4
N1 N 0.48(4) 0.2531(10) 0.652(4) 1.000 Uiso 0.015 4
N2 N 0.69(3) 0.3352(18) 0.763(12) 1.000 Uiso 0.015 4
N3 N 0.259(7) 0.1205(11) 0.5417(22) 1.000 Uiso 0.015 4
C1 C 0.678(25) 0.2008(14) 0.816(11) 1.000 Uiso 0.015 4
C2 C 0.65(4) 0.2510(11) 0.761(6) 1.000 Uiso 0.015 4
C3 C 0.42(3) 0.2959(17) 0.597(12) 1.000 Uiso 0.015 4
C4 C 0.51(4) 0.3370(25) 0.656(13) 1.000 Uiso 0.015 4
C5 C 0.745(21) 0.2924(16) 0.822(7) 1.000 Uiso 0.015 4
C6 C 0.887(27) 0.2926(25) 0.953(7) 1.000 Uiso 0.015 4
C7 C 0.088(6) 0.1009(11) 0.6252(29) 1.000 Uiso 0.015 4
C8 C 0.300(12) 0.0957(14) 0.4335(22) 1.000 Uiso 0.015 4
C9 C 0.190(19) 0.0484(17) 0.4154(22) 1.000 Uiso 0.015 4
C10 C -0.0258(30) 0.0537(10) 0.6064(28) 1.000 Uiso 0.015 4
C11 C 0.035(10) 0.0272(13) 0.5048(20) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.12566
_pd_proc_ls_prof_wR_factor       0.18458
_gsas_proc_ls_prof_R_B_factor    0.20324
_gsas_proc_ls_prof_wR_B_factor   0.28329
_pd_proc_ls_prof_wR_expected     0.01075
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    8621.163, -14846.080, -34004.989, 187116.585, 117366.851, 
    -1.012241599e6, -234988.798, 2.770287976e6, 331577.048, -4.032738890e6, 
    -297778.927, 2.976390392e6, 115858.792, -876903.199, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
 

_diffrn_ambient_temperature  300
_diffrn_ambient_pressure  100

# STRUCTURE FACTOR TABLE
loop_
   _refln_index_h
   _refln_index_k
   _refln_index_l
   _refln_F_squared_meas
   _refln_F_squared_calc
   _refln_phase_calc
   _refln_d_spacing
   _gsas_i100_meas
  0    2    0    61713.1763 62716.7749 180.0   14.13420 100.00 
  0    1    1    15073.9630 23341.5039 -180.0  10.31467 26.02  
  0    2    1    5299.2606  1569.9485  0.0     8.71929  6.53   
  0    3    1    23252.0922 7023.7930  -0.0    7.17766  19.42  
  0    4    0    4962.0605  1887.8112  0.0     7.06710  2.01   
  0    4    1    2085.8368  1345.6231  -180.0  5.95806  1.20   
  0    0    2    23888.5050 10282.4936 0.0     5.53925  5.93   
  0    1    2    18440.7690 8144.3190  180.0   5.43587  8.82   
  0    2    2    9.6600     14.5026    180.0   5.15733  0.00   
  0    5    1    16376.1229 5847.1318  -180.0  5.03583  6.71   
  0    3    2    84.8307    101.4965   -0.0    4.77526  0.03   
  1    0    0    25420.5325 9321.0103  180.0   4.67708  4.49   
  0    6    0    18330.8430 9026.9783  0.0     4.71140  3.29   
  1    1    0    1463.5246  233.0204   180.0   4.61435  0.50   
  1    2    0    53369.4147 21916.6347 -0.0    4.44030  16.98  
  1    1    -1   4326.7539  1467.2843  180.0   4.49105  1.41   
  0    4    2    634.3536   267.1784   0.0     4.35965  0.19   
  0    6    1    3019.9584  1024.1332  -0.0    4.33562  0.92   
  1    2    -1   28543.6352 9116.3736  0.0     4.33010  8.64   
  1    3    0    11133.5543 5246.0170  -180.0  4.18940  3.15   
  1    1    1    2161.5842  881.3042   180.0   4.06066  0.57   
  1    3    -1   73.1400    24.3610    -180.0  4.09647  0.02   
  1    2    1    24284.1410 9711.6280  -0.0    3.94053  6.07   
  0    5    2    3534.3743  1243.0925  0.0     3.95668  0.89   
  1    4    0    255.1674   104.9328   0.0     3.90029  0.06   
  1    3    1    19613.0768 8699.2406  -180.0  3.76201  4.47   
  1    4    -1   12063.1099 6989.2522  -180.0  3.82497  2.84   
  1    0    -2   63932.0858 28573.0958 0.0     3.85649  7.66   
  0    7    1    14709.2763 7831.3746  -0.0    3.79413  3.41   
  1    1    -2   71798.0543 42051.6988 180.0   3.82109  16.88  
  1    2    -2   49344.9500 15390.5706 180.0   3.72049  10.99  
  0    1    3    9735.0360  1110.6130  180.0   3.66172  2.10   
  1    5    0    21.6490    4.0646     0.0     3.60377  0.00   
  1    4    1    1152.7928  405.2646   0.0     3.54847  0.23   
  0    6    2    628.9161   169.7132   -0.0    3.58883  0.13   
  0    2    3    14096.9190 5207.1932  0.0     3.57290  2.89   
  1    5    -1   90.9781    30.7160    -0.0    3.54411  0.02   
  0    8    0    112955.3382 37327.1919 180.0   3.53355  11.34  
  1    3    -2   24280.4700 9306.1775  -0.0    3.56913  4.97   
  0    3    3    1434.3261  3645.6723  -0.0    3.43822  0.27   
  1    0    2    2203.7302  1492.0925  -180.0  3.34502  0.20   
  1    1    2    8.3601     4.6564     0.0     3.32185  0.00   
  1    5    1    2111.9123  1163.9841  -0.0    3.32081  0.37   
  0    8    1    80.7227    78.5865    180.0   3.36646  0.01   
  1    4    -2   627.1811   1068.9381  -0.0    3.38525  0.12   
  1    6    0    8314.0296  4511.5271  -180.0  3.31926  1.47   
  1    2    2    28404.8315 8237.9297  -0.0    3.25511  4.83   
  1    6    -1   10741.9761 3694.1993  -0.0    3.27247  1.85   
  0    4    3    25129.3181 8689.6268  -180.0  3.27293  4.32   
  0    7    2    4099.8060  1273.7124  -180.0  3.26321  0.70   
  1    3    2    11151.5047 6928.4299  -180.0  3.15229  1.78   
  1    5    -2   3179.5343  1388.6953  0.0     3.18589  0.52   
  1    6    1    5.9368     16.9893    180.0   3.09424  0.00   
  0    5    3    1574.3135  4735.0264  180.0   3.09174  0.24   
  1    4    2    294.8195   461.7453   0.0     3.02345  0.04   
  1    7    0    26.7254    94.2872    -0.0    3.05662  0.00   
  1    1    -3   173.4031   393.6662   -0.0    3.10542  0.03   
  0    9    1    167.1717   251.5967   -180.0  3.02183  0.02   
  1    7    -1   119.4831   171.7926   180.0   3.01996  0.02   
  1    2    -3   48.2114    157.1884   -0.0    3.05069  0.01   
  0    8    2    10463.3799 6109.0628  180.0   2.97903  1.49   
  1    6    -2   6569.3249  3986.7706  0.0     2.98423  0.94   
  1    5    2    160.8351   103.1509   -180.0  2.87888  0.02   
  1    3    -3   137.2563   72.9375    0.0     2.96557  0.02   
  1    7    1    341.9647   220.7444   0.0     2.87820  0.05   
  0    6    3    1727.3530  2504.3076  -0.0    2.90643  0.23   
  1    8    0    2172.8491  1667.9686  0.0     2.81938  0.28   
  0    10   0    28668.8629 20336.8751 -0.0    2.82684  1.83   
  1    4    -3   2169.4091  2230.0844  180.0   2.85754  0.28   
  1    8    -1   67.7806    85.2392    180.0   2.79053  0.01   
  1    7    -2   5775.0321  7410.4759  -180.0  2.78902  0.72   
  1    6    2    1396.4501  1976.2313  -180.0  2.72750  0.17   
  0    0    4    343.5360   576.5311   -180.0  2.76962  0.02   
  1    1    3    30.1653    23.6279    0.0     2.70275  0.00   
  0    1    4    3547.3873  5768.1691  180.0   2.75643  0.43   
  0    10   1    1624.5484  1965.0894  -180.0  2.73908  0.19   
  0    9    2    559.9732   728.0956   -0.0    2.73225  0.07   
  0    7    3    279.0358   407.0080   -0.0    2.72520  0.03   
  1    2    3    16.7358    37.7040    -0.0    2.66643  0.00   
  0    2    4    12.4931    17.4833    -180.0  2.71793  0.00   
  1    8    1    251.5284   437.5815   180.0   2.67754  0.03   
  1    5    -3   1098.2726  1376.7889  180.0   2.73456  0.13   
  1    3    3    5029.4146  3599.8025  -180.0  2.60903  0.55   
  0    3    4    794.1385   1555.2771  -0.0    2.65722  0.09   
  1    9    0    938.9028   680.1226   -0.0    2.60751  0.10   
  1    7    2    1313.0572  1738.0776  -0.0    2.57606  0.14   
  1    8    -2   3439.2207  2548.4595  180.0   2.60530  0.37   
  1    9    -1   97.0010    105.5686   -180.0  2.58464  0.01   
  1    4    3    5677.4503  3621.2197  0.0     2.53456  0.58   
  1    6    -3   1057.2956  797.4117   -0.0    2.60383  0.11   
  0    4    4    3.1848     3.9869     0.0     2.57867  0.00   
  0    8    3    14.4159    13.8528    0.0     2.55305  0.00   
  0    10   2    25815.4328 15977.2927 -0.0    2.51791  2.60   
  1    9    1    834.9157   709.8531   -180.0  2.49409  0.08   
  0    11   1    3265.8961  2252.4527  180.0   2.50338  0.33   
  1    0    -4   2240.2307  1835.7433  -0.0    2.54869  0.12   
  1    1    -4   709.1991   464.7046   180.0   2.53840  0.07   
  1    5    3    37.8655    27.0093    -0.0    2.44756  0.00   
  0    5    4    2025.4394  2073.7647  0.0     2.48721  0.20   
  1    2    -4   5433.9773  3550.9827  180.0   2.50824  0.54   
  1    8    2    6959.6461  5104.6110  0.0     2.42920  0.65   
  1    7    -3   95.3778    85.7468    -180.0  2.47111  0.01   
  1    10   0    239.9636   166.2901   180.0   2.41928  0.02   
  1    9    -2   5138.4543  3847.9130  -0.0    2.43539  0.48   
  1    3    -4   1194.5796  783.0392   -0.0    2.46029  0.11   
  1    10   -1   2849.2641  2360.3256  -180.0  2.40098  0.26   
  0    9    3    350.6860   373.0646   -180.0  2.39255  0.03   
  1    6    3    2322.5851  2097.0284  180.0   2.35249  0.20   
  0    6    4    456.5389   549.7214   -0.0    2.38763  0.04   
  2    0    0    1490.4436  1695.8326  180.0   2.33854  0.06   
  2    1    0    3193.8028  4011.0330  -0.0    2.33058  0.27   
  2    1    -1   1228.2855  1160.5693  -0.0    2.34928  0.11   
  0    12   0    5422.3046  4791.4971  180.0   2.35570  0.24   
  1    4    -4   230.2806   210.5267   -0.0    2.39754  0.02   
  1    10   1    52.7620    67.6885    -0.0    2.32788  0.00   
  2    2    0    1782.4882  1507.7155  0.0     2.30718  0.15   
  2    2    -1   2082.4546  2693.5425  -180.0  2.32531  0.18   
  0    11   2    13.4445    16.7830    0.0     2.33119  0.00   
  1    8    -3   86.5445    95.3732    180.0   2.34061  0.01   
  1    9    2    1223.1555  892.9419   180.0   2.28973  0.10   
  0    12   1    7326.8659  5816.1759  -0.0    2.30418  0.62   
  2    3    0    2486.7639  1574.0319  180.0   2.26969  0.20   
  2    3    -1   9733.0470  6946.2333  180.0   2.28695  0.81   
  1    5    -4   80.1330    103.2020   0.0     2.32351  0.01   
  1    7    3    215.8211   110.2873   0.0     2.25324  0.02   
  1    0    4    54.1031    25.9429    180.0   2.24613  0.00   
  0    7    4    8569.0832  5946.0695  -180.0  2.28406  0.71   
  1    1    4    28791.9508 15092.8311 -0.0    2.23907  2.28   
  1    10   -2   2570.2514  1715.9121  -0.0    2.27993  0.21   
  2    0    -2   25354.5163 16357.7543 -180.0  2.27441  1.04   
  1    11   0    4842.0599  2436.1506  180.0   2.25226  0.39   
  2    1    1    17.9292    19.3682    -0.0    2.21772  0.00   
  2    1    -2   29491.2911 18404.8118 -0.0    2.26708  2.40   
  1    2    4    3.1068     3.2981     -180.0  2.21829  0.00   
  2    4    0    52.1609    52.0318    -0.0    2.22015  0.00   
  2    4    -1   3186.7230  1792.2978  0.0     2.23629  0.25   
  0    10   3    7166.5632  3455.3933  -180.0  2.24467  0.57   
  2    2    1    247.3897   298.3320   -180.0  2.19753  0.02   
  2    2    -2   17283.9014 8299.4310  -0.0    2.24552  1.38   
  1    11   -1   3790.4947  2065.3746  0.0     2.23748  0.30   
  1    3    4    3607.7213  3235.7764  180.0   2.18491  0.27   
  1    6    -4   8382.6726  4176.6676  0.0     2.24171  0.67   
  2    3    1    721.2406   613.2601   180.0   2.16506  0.05   
  2    3    -2   1008.2420  1252.9252  180.0   2.21092  0.08   
  0    1    5    591.6899   753.4680   0.0     2.20892  0.05   
  1    9    -3   126.9457   146.8764   180.0   2.21508  0.01   
  1    11   1    9937.4084  8485.8583  0.0     2.17796  0.74   
  2    5    0    839.6228   721.2006   -180.0  2.16098  0.06   
  2    5    -1   4210.8277  3568.2214  -0.0    2.17586  0.31   
  1    10   2    16769.0840 14410.4849 180.0   2.15911  1.23   
  1    8    3    65.3684    53.9062    -0.0    2.15298  0.00   
  0    2    5    2065.0802  1970.1219  0.0     2.18897  0.16   
  0    8    4    1573.4743  1355.7676  0.0     2.17982  0.12   
  0    12   2    15463.6794 13051.8120 180.0   2.16781  1.15   
  1    4    4    2912.1732  1953.7251  0.0     2.14061  0.21   
  2    4    1    3608.9860  4602.0474  0.0     2.12194  0.26   
  2    4    -2   37.6808    32.0407    180.0   2.16505  0.00   
  0    3    5    714.1398   609.8682   -180.0  2.15687  0.05   
  0    13   1    20700.6333 14375.3923 -0.0    2.13378  1.49   
  1    11   -2   1579.4914  1046.1394  180.0   2.13854  0.11   
  1    7    -4   1492.5062  1262.0525  180.0   2.15534  0.11   
  2    6    0    38.3922    64.7818    180.0   2.09470  0.00   
  2    6    -1   345.4225   699.1550   180.0   2.10824  0.02   
  1    5    4    463.9862   837.1284   -180.0  2.08743  0.03   
  1    12   0    2442.2839  4698.2260  -180.0  2.10391  0.17   
  0    11   3    13.3105    27.0039    -180.0  2.10936  0.00   
  2    5    1    626.1547   1029.3069  -180.0  2.07010  0.04   
  0    4    5    3350.4294  6310.5246  180.0   2.11422  0.24   
  2    5    -2   0.2433     0.4926     -180.0  2.11007  0.00   
  2    0    2    1814.2321  1151.9495  0.0     2.05161  0.06   
  1    12   -1   6735.2365  11375.4617 0.0     2.09184  0.46   
  2    1    2    1644.7196  974.0802   -0.0    2.04623  0.11   
  2    1    -3   693.3662   1381.2815  0.0     2.11177  0.05   
  1    1    -5   272.9046   446.4644   -180.0  2.11765  0.02   
  1    10   -3   15.9041    27.1436    -0.0    2.09618  0.00   
  1    9    3    279.0815   191.2348   -180.0  2.05409  0.02   
  2    2    2    1072.9011  733.8175   180.0   2.03033  0.07   
  2    2    -3   745.9849   1256.5382  0.0     2.09431  0.05   
  0    9    4    2720.1656  5667.6523  -0.0    2.07736  0.18   
  1    2    -5   1.3995     2.5207     -180.0  2.10005  0.00   
  1    12   1    2586.7565  1549.7094  0.0     2.04296  0.17   
  1    11   2    89.4040    56.9727    -0.0    2.03788  0.01   
  0    5    5    28.7973    31.1599    -0.0    2.06293  0.00   
  1    6    4    1666.3679  1146.1250  -180.0  2.02751  0.11   
  2    3    2    622.1524   899.1613   180.0   2.00464  0.04   
  2    3    -3   6153.6601  8103.1405  -180.0  2.06615  0.41   
  2    7    0    6206.4276  4324.7377  0.0     2.02372  0.40   
  2    7    -1   1031.9349  675.0841   180.0   2.03592  0.07   
  2    6    1    391.5617   404.3321   180.0   2.01162  0.02   
  2    6    -2   5061.4282  3032.0861  -180.0  2.04823  0.33   
  1    8    -4   783.9336   1091.7586  -180.0  2.06709  0.05   
  1    3    -5   2652.5750  4698.8666  0.0     2.07166  0.18   
  0    13   2    2799.2123  1945.4193  -180.0  2.02412  0.18   
  0    14   0    11115.3178 8317.7241  -180.0  2.01917  0.36   
  2    4    2    2006.7137  2643.9790  -0.0    1.97026  0.12   
  2    4    -3   12028.0765 8260.0215  -180.0  2.02857  0.78   
  1    12   -2   24.4108    27.0318    180.0   2.01032  0.00   
  1    4    -5   11.1316    7.4551     0.0     2.03378  0.00   
  0    6    5    357.3014   508.9398   -0.0    2.00504  0.02   
  0    14   1    2614.1662  3957.0544  180.0   1.98645  0.16   
  0    12   3    5887.2548  8906.5010  0.0     1.98602  0.36   
  1    7    4    5793.7625  8471.8812  0.0     1.96293  0.35   
  1    13   0    140.1117   186.9835   -180.0  1.97180  0.01   
  2    7    1    11.3226    30.2729    -180.0  1.94850  0.00   
  1    10   3    564.9073   1019.4148  0.0     1.95821  0.03   
  2    7    -2   1468.6453  2203.0624  0.0     1.98172  0.09   
  0    10   4    457.7566   668.6836   180.0   1.97834  0.03   
  1    11   -3   771.5268   1165.5911  -180.0  1.98472  0.05   
  2    8    0    523.6630   1352.6501  0.0     1.95014  0.03   
  2    8    -1   155.7117   245.1279   -180.0  1.96106  0.01   
  2    5    2    3604.2869  3358.0717  -180.0  1.92855  0.21   
  2    5    -3   4737.3165  7139.1446  -0.0    1.98313  0.29   
  1    13   -1   730.6061   1112.4435  180.0   1.96186  0.04   
  1    9    -4   2397.5731  3530.6545  -0.0    1.97910  0.15   
  1    5    -5   3477.9600  5282.3586  180.0   1.98800  0.22   
_reflns_number_total  215
_reflns_limit_h_min  1
_reflns_limit_h_max  1
_reflns_limit_k_min  5
_reflns_limit_k_max  5
_reflns_limit_l_min  -5
_reflns_limit_l_max  -5
_reflns_d_resolution_low    14.134
_reflns_d_resolution_high   1.929

# POWDER DATA TABLE
_pd_meas_2theta_range_min  1.00000
_pd_meas_2theta_range_max  21.99160
_pd_meas_2theta_range_inc  0.00790
_pd_proc_2theta_range_min  0.99926
_pd_proc_2theta_range_max  21.99086
_pd_proc_2theta_range_inc  0.00790
_pd_proc_number_of_points  2500

loop_
   _pd_meas_intensity_total
   _pd_calc_intensity_total
   _pd_proc_intensity_bkg_calc
   _pd_proc_ls_weight
  9353.89      9606.293     9585.9567   0.0001069074 
  9194.7       9500.641     9480.1411   0.0001087583 
  9006.1       9397.4363    9376.7708   0.0001110358 
  8918.57      9296.6322    9275.799    0.0001121256 
  8812.39      9198.1824    9177.1794   0.0001134767 
  8528.32      9102.0415    9080.8666   0.0001172564 
  8861.34      9008.1649    8986.8158   0.0001128497 
  8503.45      8916.5084    8894.9829   0.0001175992 
  8371.23      8827.0287    8805.3247   0.0001194568 
  8503.08      8739.6833    8717.7984   0.0001176046 
  8179.47      8654.4302    8632.362    0.0001222574 
  8296.81      8571.2281    8548.9743   0.0001205283 
  8238.1       8490.0364    8467.5945   0.0001213872 
  8018.49      8410.815     8388.1827   0.0001247118 
  8030.95      8333.5248    8310.6995   0.0001245182 
  7893.59      8258.1271    8235.1062   0.000126685 
  7861.25      8184.5837    8161.3647   0.0001272062 
  7959.38      8112.8573    8089.4374   0.0001256378 
  7662.77      8042.911     8019.2876   0.000130501 
  7714.22      7974.7086    7950.879    0.0001296308 
  7692.4       7908.2145    7884.1759   0.0001299985 
  7478.13      7843.3937    7819.1432   0.0001337232 
  7502.46      7780.2117    7755.7465   0.0001332894 
  7530         7718.6347    7693.9518   0.000132802 
  7311.67      7658.6293    7633.7257   0.0001367677 
  7456.32      7600.1628    7575.0354   0.0001341144 
  7194.67      7543.2031    7517.8488   0.0001389918 
  7243.89      7487.7184    7462.134    0.0001380475 
  7246.21      7433.6776    7407.86     0.0001380031 
  7156.07      7381.0502    7354.9959   0.0001397414 
  7093.64      7329.8061    7303.5118   0.0001409715 
  7105.23      7279.9157    7253.378    0.0001407415 
  6971.99      7231.35      7204.5655   0.0001434312 
  7008.77      7184.0805    7157.0455   0.0001426784 
  6911.26      7138.0791    7110.7899   0.0001446914 
  6885.52      7093.3183    7065.7713   0.0001452324 
  6902.42      7049.7709    7021.9623   0.0001448767 
  6814.75      7007.4104    6979.3364   0.0001467405 
  6783.19      6966.2107    6937.8673   0.0001474233 
  6801.19      6926.1461    6897.5292   0.0001470332 
  6658.95      6887.1913    6858.2969   0.0001501738 
  6693.23      6849.3217    6820.1456   0.0001494049 
  6716.32      6812.5128    6783.0507   0.0001488909 
  6583.22      6776.7408    6746.9884   0.0001519011 
  6629.3       6741.9822    6711.9351   0.0001508455 
  6538.45      6708.2141    6677.8677   0.0001529414 
  6520.19      6675.4138    6644.7634   0.0001533697 
  6523.17      6643.5591    6612.6      0.0001532995 
  6495.03      6612.6282    6581.3556   0.0001539637 
  6395.77      6582.5998    6551.0087   0.0001563536 
  6558.97      6553.4528    6521.5383   0.0001524632 
  6365.76      6525.1666    6492.9235   0.0001570905 
  6385.93      6497.7211    6465.144    0.0001565943 
  6389.96      6471.0964    6438.18     0.0001564956 
  6344.51      6445.273     6412.0119   0.0001576167 
  6353.32      6420.9031    6387.2916   0.0001573981 
  6331.53      6396.6292    6362.6616   0.0001579398 
  6272.57      6373.1005    6338.7709   0.0001594241 
  6330.76      6350.3317    6315.6013   0.0001579588 
  6177.3       6328.2397    6293.1351   0.000161883 
  6272.95      6306.84      6271.3548   0.0001594149 
  6227.13      6286.1154    6250.2433   0.0001605875 
  6198.6       6266.0494    6229.7838   0.0001613267 
  6207.55      6246.6256    6209.9597   0.0001610942 
  6131.81      6227.8281    6190.755    0.0001630839 
  6071.4       6209.6411    6172.1539   0.0001647066 
  6178.28      6192.0493    6154.1407   0.0001618575 
  6110.47      6175.0377    6136.7002   0.0001636535 
  6107.21      6158.5914    6119.8176   0.0001637411 
  6137.43      6142.6961    6103.4782   0.0001629349 
  5995.84      6127.3376    6087.6677   0.0001667823 
  6050.76      6112.5021    6072.3721   0.0001652686 
  6089.75      6098.176     6057.5775   0.0001642101 
  6004.33      6084.3459    6043.2705   0.0001665465 
  6022.21      6070.9991    6029.4378   0.000166052 
  6043.67      6058.1226    6016.0666   0.0001654626 
  5940.28      6045.704     6003.1442   0.0001683423 
  6010.03      6033.7313    5990.6582   0.0001663884 
  5945.04      6022.1923    5978.5963   0.0001682074 
  5963.96      6011.0756    5966.9467   0.0001676737 
  5972.94      6000.3697    5955.6978   0.0001674217 
  5908.17      5990.0635    5944.8382   0.0001692572 
  5890.31      5980.146     5934.3566   0.0001697702 
  5920.88      5970.6067    5924.2421   0.0001688936 
  5851.75      5961.4351    5914.4841   0.0001708892 
  5943.71      5952.6211    5905.0721   0.0001682449 
  5851.68      5944.1547    5895.9959   0.0001708914 
  5857.13      5936.0263    5887.2453   0.000170732 
  5917.15      5928.2264    5878.8108   0.0001690003 
  5797.97      5920.7457    5870.6826   0.0001724742 
  5866.91      5913.5753    5862.8514   0.0001704477 
  5859.65      5906.7063    5855.308    0.0001706589 
  5790.38      5900.1302    5848.0435   0.0001727 
  5852.18      5893.9445    5841.0491   0.0001708767 
  5839.65      5887.9296    5834.3163   0.0001712432 
  5738.59      5882.1832    5827.8368   0.0001742587 
  5843.13      5876.6975    5821.6022   0.000171141 
  5773.97      5871.465     5815.6047   0.0001731913 
  5760.99      5866.4784    5809.8365   0.0001735812 
  5796.63      5861.7306    5804.2899   0.000172514 
  5770.96      5857.2146    5798.9576   0.0001732811 
  5746.84      5852.9238    5793.8322   0.0001740087 
  5794.23      5848.8515    5788.9066   0.0001725857 
  5700.08      5845.1521    5784.174    0.000175436 
  5758.38      5841.4986    5779.6276   0.0001736599 
  5743.39      5838.0452    5775.2608   0.000174113 
  5720.84      5834.7861    5771.0672   0.0001747997 
  5761.66      5831.7157    5767.0405   0.0001735611 
  5709.16      5828.8286    5763.1746   0.000175157 
  5694.53      5826.1197    5759.4636   0.0001756072 
  5740.87      5823.5837    5755.9016   0.0001741898 
  5684.75      5821.2158    5752.4829   0.0001759091 
  5713.77      5819.0114    5749.2021   0.0001750157 
  5740.34      5816.9659    5746.0537   0.0001742059 
  5683.56      5815.075     5743.0326   0.000175946 
  5732.44      5813.3344    5740.1335   0.0001744457 
  5680.57      5811.7402    5737.3517   0.0001760389 
  5681.55      5810.2886    5734.6821   0.0001760081 
  5714.16      5808.9758    5732.1202   0.0001750037 
  5671.57      5807.7984    5729.6612   0.0001763181 
  5663.86      5806.7532    5727.3009   0.0001765581 
  5688.4       5805.8368    5725.0347   0.0001757963 
  5629.87      5805.0465    5722.8586   0.0001776243 
  5702.41      5804.3794    5720.7684   0.0001753645 
  5698.42      5803.8329    5718.7601   0.0001754871 
  5653.56      5803.4045    5716.8299   0.00017688 
  5643.43      5803.092     5714.9739   0.000177197 
  5646.55      5802.8934    5713.1886   0.000177099 
  5630.45      5802.8067    5711.4704   0.0001776058 
  5684.1       5802.8301    5709.8159   0.0001759292 
  5655.5       5802.9623    5708.2217   0.0001768193 
  5634.42      5803.2021    5706.6845   0.0001774804 
  5673.1       5803.5479    5705.2013   0.0001762704 
  5607.85      5803.9989    5703.769    0.0001783214 
  5631.25      5804.5545    5702.3846   0.0001775803 
  5667.24      5805.2141    5701.0453   0.0001764526 
  5617.99      5805.9773    5699.7483   0.0001779999 
  5645.43      5806.8441    5698.4909   0.0001771343 
  5622.55      5807.8146    5697.2705   0.0001778551 
  5624.27      5808.8891    5696.0847   0.000177801 
  5673.61      5810.0683    5694.931    0.0001762545 
  5609.54      5811.3529    5693.807    0.0001782676 
  5633.58      5812.744     5692.7105   0.0001775069 
  5648.75      5814.2431    5691.6393   0.0001770302 
  5582.43      5815.9486    5690.5913   0.0001791333 
  5642.74      5817.6689    5689.5644   0.0001772187 
  5650.3       5819.5029    5688.5567   0.0001769816 
  5589.34      5821.4532    5687.5663   0.0001789119 
  5645.5       5823.5225    5686.5914   0.0001771324 
  5595.39      5825.7144    5685.6302   0.0001787187 
  5627.43      5828.0321    5684.681    0.000177701 
  5637.4       5830.4799    5683.7422   0.0001773868 
  5631.78      5833.062     5682.8122   0.0001775637 
  5617.42      5835.7833    5681.8896   0.0001780179 
  5638.14      5838.6493    5680.9728   0.0001773632 
  5609.49      5841.6656    5680.0606   0.0001782695 
  5651.96      5844.8388    5679.1515   0.0001769299 
  5613.26      5848.1758    5678.2444   0.0001781496 
  5633.47      5851.6839    5677.338    0.0001775102 
  5637         5855.3716    5676.4312   0.0001773996 
  5629.72      5859.2477    5675.5229   0.0001776285 
  5629.08      5863.3218    5674.6119   0.0001776489 
  5677.37      5867.6044    5673.6973   0.000176138 
  5629.79      5872.107     5672.7782   0.0001776266 
  5663.47      5876.8418    5671.8537   0.0001765703 
  5671.08      5881.8224    5670.9228   0.0001763331 
  5631.01      5887.0632    5669.9848   0.0001775883 
  5697.57      5892.5799    5669.0389   0.0001755137 
  5660.28      5898.3894    5668.0843   0.0001766699 
  5684.17      5904.5105    5667.1204   0.0001759273 
  5682         5910.9633    5666.1466   0.0001759946 
  5675.59      5917.7697    5665.1621   0.0001761932 
  5666.4       5924.9534    5664.1665   0.0001764789 
  5710.91      5932.5406    5663.1593   0.0001751037 
  5682.66      5940.5594    5662.1399   0.000175974 
  5727.27      5951.9014    5663.967    0.0001746034 
  5706.89      5960.8948    5662.9378   0.0001752271 
  5723.58      5970.4215    5661.8952   0.0001747156 
  5718.98      5980.5216    5660.839    0.0001748565 
  5751.4       5991.2396    5659.7687   0.0001738706 
  5742.58      6002.6241    5658.6842   0.0001741378 
  5761.19      6014.7288    5657.585    0.0001735753 
  5747.64      6027.6122    5656.4711   0.0001739844 
  5777.41      6041.4038    5655.3421   0.0001730878 
  5773.86      6056.0474    5654.1979   0.0001731945 
  5791.92      6071.6868    5653.0383   0.0001726542 
  5827.01      6088.4101    5651.8632   0.0001716144 
  5828.3       6106.3809    5650.6725   0.0001715766 
  5830.46      6125.579     5649.4662   0.0001715133 
  5865.77      6146.1919    5648.244    0.0001704807 
  5868.84      6168.3571    5647.006    0.0001703917 
  5884.37      6192.2296    5645.7523   0.0001699419 
  5958.04      6217.9813    5644.4827   0.0001678402 
  5874.77      6245.8093    5643.1973   0.0001702192 
  5967.64      6275.9359    5641.8961   0.0001675704 
  5990.35      6308.6167    5640.5793   0.0001669354 
  6002.24      6344.1329    5639.2468   0.0001666046 
  6038.9       6382.8172    5637.8988   0.0001655933 
  6071.23      6425.0475    5636.5353   0.0001647113 
  6078.53      6471.259     5635.1566   0.0001645136 
  6155.65      6521.9582    5633.7627   0.0001624526 
  6164.87      6577.727     5632.3539   0.0001622094 
  6231.77      6639.2513    5630.9302   0.0001604679 
  6299.24      6707.3333    5629.4918   0.0001587491 
  6370.4       6782.9198    5628.0391   0.000156976 
  6377.82      6867.1324    5626.572    0.0001567932 
  6452.06      6961.3101    5625.091    0.0001549893 
  6503.54      7067.0593    5623.5962   0.0001537625 
  6571.84      7186.3213    5622.0878   0.0001521643 
  6677.15      7321.4641    5620.5662   0.0001497646 
  6747.54      7475.3761    5619.0315   0.0001482022 
  6877.75      7651.6459    5617.4841   0.0001453964 
  6977.11      7854.7655    5615.9241   0.0001433258 
  7159.82      8090.3369    5614.352    0.0001396684 
  7359.95      8365.5593    5612.768    0.0001358703 
  7589.72      8689.6976    5611.1724   0.0001317572 
  7796.45      9074.9043    5609.5656   0.0001282635 
  8172.33      9537.4512    5607.9477   0.0001223642 
  8583.92      10100.2399   5606.3193   0.0001164968 
  9172.74      10798.3828   5604.6805   0.0001090187 
  9924.34      11690.8414   5603.0317   0.0001007623 
  10997.9      12891.1708   5601.3733   0.0000909262 
  12581.7      14626.0268   5599.7056   0.0000794808 
  15195.2      17337.4006   5598.0289   0.0000658101 
  18782.9      21815.3778   5596.3436   0.0000532397 
  26100.8      29294.1368   5594.6501   0.0000383132 
  37210.1      41368.1995   5592.9487   0.0000268745 
  55182        59561.1691   5591.2397   0.0000181218 
  82027.3      84441.2924   5589.5236   0.0000121911 
  120034       114358.6323  5587.8007   0.000008331 
  155551       144318.2248  5586.0713   0.0000064288 
  182360       166305.5345  5584.3359   0.0000054837 
  186390       171738.7354  5582.5948   0.0000053651 
  169051       157028.7534  5580.8483   0.0000059154 
  132636       128560.6436  5579.0969   0.0000075394 
  98197        96779.7392   5577.3409   0.0000101836 
  65757.2      68787.6155   5575.5806   0.0000152074 
  43973.7      47490.2679   5573.8165   0.0000227409 
  30348.6      32991.5239   5572.049    0.0000329503 
  21723        23929.6812   5570.2783   0.0000460343 
  16509.8      18549.8256   5568.5049   0.0000605705 
  13561.1      15366.7741   5566.7291   0.0000737405 
  11429.3      13387.9919   5564.9513   0.0000874943 
  10203.4      12051.2988   5563.1719   0.0000980063 
  9309.93      11072.1207   5561.3912   0.0001074121 
  8613.7       10312.5739   5559.6096   0.0001160942 
  8166         9702.9285    5557.8274   0.000122459 
  7812.52      9203.548     5556.0451   0.0001279996 
  7521.71      8788.8056    5554.2629   0.0001329485 
  7304.16      8440.5895    5552.4812   0.0001369082 
  7115.94      8145.463     5550.7005   0.0001405297 
  6974.55      7893.2427    5548.9209   0.0001433787 
  6936.94      7676.035     5547.143    0.0001441558 
  6841.74      7487.6769    5545.3669   0.0001461617 
  6893.44      7323.295     5543.5931   0.0001450653 
  6931.18      7178.9987    5541.8219   0.0001442756 
  7013.72      7051.6515    5540.0536   0.0001425775 
  7203.89      6938.76      5538.2886   0.0001388137 
  7528.4       6838.1195    5536.5272   0.0001328302 
  7877.56      6748.0694    5534.7697   0.0001269429 
  8294.92      6667.1731    5533.0164   0.0001205558 
  8595.19      6594.2325    5531.2676   0.0001163443 
  8714.36      6528.2395    5529.5238   0.0001147532 
  8583.88      6468.3414    5527.7851   0.0001164975 
  8150.24      6413.8127    5526.0519   0.0001226957 
  7711.9       6364.0338    5524.3244   0.0001296698 
  7188.79      6318.4709    5522.6031   0.0001391056 
  6712.18      6276.6684    5520.8881   0.0001489829 
  6413.2       6238.2273    5519.1798   0.0001559282 
  6160.96      6202.8026    5517.4784   0.0001623123 
  6010.98      6170.0931    5515.7843   0.0001663623 
  5944.49      6139.8354    5514.0977   0.0001682231 
  5837.64      6111.7983    5512.4188   0.0001713023 
  5794.65      6085.7783    5510.7481   0.000172573 
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  4724.09      5005.7048    4311.9734   0.0002116811 
  4781.52      5014.865     4309.2377   0.0002091381 
  4839.68      5022.8594    4306.4559   0.0002066253 
  4889.33      5028.4078    4303.6287   0.0002045273 
  4921.8       5030.3831    4300.7564   0.0002031779 
  4926.36      5028.0121    4297.8398   0.0002029898 
  4908.04      5021.044     4294.8792   0.0002037473 
  4872.86      5009.8146    4291.8754   0.0002052181 
  4799.91      4995.1643    4288.8288   0.0002083371 
  4738.75      4978.2668    4285.7401   0.000211026 
  4662.35      4960.4307    4282.6099   0.0002144841 
  4587.76      4942.9072    4279.4388   0.0002179713 
  4524.37      4926.7726    4276.2276   0.0002210248 
  4455.28      4912.8724    4272.9768   0.0002244527 
  4402.94      4901.7811    4269.6872   0.0002271213 
  4344.85      4893.8161    4266.3594   0.0002301574 
  4309.31      4889.0384    4262.9942   0.000232056 
  4266.22      4887.2754    4259.5923   0.0002343996 
  4236.37      4888.1399    4256.1545   0.0002360512 
  4216.37      4891.0826    4252.6815   0.0002371707 
  4199.74      4895.4519    4249.1741   0.00023811 
  4199.62      4900.6033    4245.6331   0.0002381166 
  4194.93      4905.9588    4242.0594   0.0002383828 
  4197.01      4911.0812    4238.4537   0.0002382644 
  4204.27      4915.6793    4234.8169   0.0002378537 
  4214.75      4919.5527    4231.1498   0.000237262 
  4231.09      4922.5224    4227.4534   0.0002363459 
  4249.78      4924.3692    4223.7286   0.0002353066 
  4269.9       4924.7927    4219.9761   0.0002341973 
  4281.27      4923.4352    4216.1971   0.0002335757 
  4303.77      4919.8968    4212.3923   0.0002323539 
  4323.4       4913.774     4208.5627   0.0002312992 
  4336.5       4904.6643    4204.7094   0.0002306008 
  4360.16      4892.2185    4200.8333   0.0002293494 
  4381.65      4876.2011    4196.9354   0.0002282241 
  4398.45      4856.5893    4193.0167   0.0002273529 
  4419.75      4833.6407    4189.0782   0.0002262571 
  4439.96      4807.9257    4185.1209   0.0002252274 
  4480.82      4780.273     4181.146    0.000223173 
  4501.56      4751.664     4177.1545   0.0002221456 
  4544.92      4723.0874    4173.1474   0.000220026 
  4573.34      4695.4287    4169.1259   0.0002186584 
  4613.37      4669.4126    4165.091    0.0002167612 
  4666.04      4645.5618    4161.0439   0.0002143146 
  4709.99      4624.2122    4156.9857   0.0002123151 
  4763.53      4605.5373    4152.9176   0.0002099279 
  4808.65      4589.5848    4148.8406   0.0002079588 
  4878.97      4576.2918    4144.756    0.0002049614 
  4925.66      4565.5086    4140.665    0.0002030187 
  4994.74      4557.0225    4136.5687   0.0002002105 
  5043.85      4550.5548    4132.4683   0.0001982611 
  5100.94      4545.772     4128.365    0.0001960427 
  5149.96      4542.2959    4124.2601   0.0001941764 
  5185.75      4539.7175    4120.1548   0.0001928359 
  5215.37      4537.612     4116.0503   0.000191741 
  5223.38      4535.5767    4111.9478   0.0001914472 
  5231.27      4533.2706    4107.8487   0.0001911583 
  5201.56      4530.4543    4103.7542   0.0001922502 
  5184.77      4527.0187    4099.6655   0.0001928723 
  5165.44      4522.9899    4095.584    0.0001935943 
  5130.12      4518.5114    4091.5109   0.0001949275 
  5101.63      4513.8252    4087.4475   0.0001960158 
  5063.71      4509.2235    4083.3952   0.0001974834 
  5034.73      4505.0376    4079.3551   0.0001986206 
  4997.48      4501.6218    4075.3287   0.0002001012 
  4958.5       4499.3209    4071.3173   0.000201674 
  4919.62      4498.4694    4067.3222   0.0002032677 
  4881.12      4499.3708    4063.3446   0.0002048711 
  4834.56      4502.2614    4059.386    0.0002068441 
  4786.1       4507.3312    4055.4477   0.0002089381 
  4754.56      4514.6787    4051.5309   0.0002103245 
  4724.86      4524.328     4047.6371   0.0002116466 
  4704.88      4536.2204    4043.7676   0.0002125454 
  4704.38      4550.1791    4039.9237   0.0002125678 
  4701.35      4565.8792    4036.1067   0.0002127048 
  4714.09      4582.8591    4032.3181   0.0002121302 
  4740.27      4600.4476    4028.559    0.0002109586 
  4783.65      4617.8033    4024.831    0.0002090456 
  4825.57      4633.9908    4021.1352   0.0002072295 
  4888.38      4648.0354    4017.4731   0.0002045665 
  4961.61      4659.0731    4013.846    0.0002015475 
  5024.83      4666.4548    4010.2551   0.0001990113 
  5089.71      4669.7483    4006.7019   0.0001964749 
  5133         4668.9195    4003.1876   0.0001948182 
  5168.97      4664.024     3999.7135   0.0001934624 
  5185.44      4655.3035    3996.2809   0.0001928477 
  5211.91      4643.0783    3992.8912   0.0001918686 
  5243.89      4627.7433    3989.5456   0.0001906982 
  5271.05      4609.7272    3986.2453   0.0001897155 
  5306.16      4589.4668    3982.9918   0.0001884602 
  5303.87      4567.4115    3979.7861   0.0001885414 
  5272.4       4544.005     3976.6295   0.0001896669 
  5183.9       4519.6731    3973.5234   0.000192905 
  5079.52      4494.873     3970.4688   0.0001968687 
  4940.88      4470.0669    3967.467    0.0002023931 
  4788.99      4445.7235    3964.5192   0.0002088125 
  4655.09      4422.2975    3961.6265   0.0002148181 
  4529.86      4400.1759    3958.7902   0.0002207576 
  4429.81      4379.6579    3956.0112   0.0002257434 
  4337.93      4360.9597    3953.2909   0.0002305244 
  4268.73      4344.198     3950.6301   0.0002342618 
  4211.93      4329.4101    3948.0301   0.0002374207 
  4152.85      4316.5921    3945.4918   0.0002407986 
  4115.64      4305.6835    3943.0163   0.000242976 
  4080.5       4296.6082    3940.6046   0.0002450679 
  4054.17      4289.2718    3938.2577   0.0002466601 
  4029.7       4283.554     3935.9765   0.0002481576 
  4007.21      4279.3394    3933.762    0.0002495504 
  3995.55      4276.5208    3931.6149   0.0002502781 
  3984.5       4275.0111    3929.5363   0.0002509725 
  3983.16      4274.7824    3927.5269   0.0002510568 
  3979.98      4275.8698    3925.5876   0.0002512582 
  3990.73      4278.3714    3923.719    0.0002505809 
  3994.82      4282.4575    3921.922    0.0002503241 
  3997.27      4288.3404    3920.1971   0.0002501705 
  4004.86      4296.2608    3918.5452   0.0002496963 
  4009.65      4306.4712    3916.9667   0.0002493983 
  4011.27      4319.2198    3915.4623   0.0002492975 
  4019.65      4334.7403    3914.0325   0.000248778 
  4028.39      4353.2589    3912.6777   0.0002482381 
  4053.28      4374.9589    3911.3985   0.0002467144 
  4074.27      4399.993     3910.1952   0.0002454428 
  4120.05      4428.4593    3909.0682   0.0002427156 
  4162.26      4460.3501    3908.0178   0.0002402539 
  4228.62      4495.5426    3907.0442   0.0002364841 
  4295.19      4533.743     3906.1476   0.0002328186 
  4354.53      4574.4123    3905.3282   0.0002296456 
  4421.63      4616.7503    3904.586    0.0002261605 
  4468.06      4659.6029    3903.9211   0.0002238104 
  4500.89      4701.707     3903.3335   0.0002221781 
  4520.34      4741.4049    3902.8231   0.0002212221 
  4539.62      4777.0127    3902.3896   0.0002202828 
  4529.15      4806.9211    3902.0329   0.0002207917 
  4507.49      4829.8019    3901.7528   0.0002218532 
  4482.19      4844.7252    3901.5488   0.0002231056 
  4448.93      4851.2701    3901.4205   0.0002247731 
  4414.19      4849.5351    3901.3675   0.0002265419 
  4373.66      4840.0604    3901.3892   0.0002286418 
  4349.43      4823.734     3901.4849   0.0002299152 
  4325.32      4801.6719    3901.6539   0.0002311965 
  4297.91      4775.1161    3901.8954   0.0002326716 
  4286.88      4745.3258    3902.2085   0.0002332697 
  4261.43      4713.5225    3902.5924   0.0002346632 
  4264.47      4680.8532    3903.0458   0.0002344958 
  4259.26      4648.3353    3903.5678   0.0002347826 
  4257.78      4616.8596    3904.1569   0.0002348639 
  4266.93      4587.2448    3904.812    0.0002343608 
  4273.69      4559.8761    3905.5317   0.0002339896 
  4300.37      4535.5373    3906.3143   0.0002325382 
  4314.84      4514.2794    3907.1584   0.0002317586 
  4345.2       4496.156     3908.0621   0.0002301392 
  4377.65      4481.0789    3909.0237   0.0002284331 
  4411.98      4468.8537    3910.0412   0.0002266559 
  4453.32      4459.2227    3911.1126   0.0002245516 
  4488.35      4451.9083    3912.2359   0.0002227994 
  4525.84      4446.6308    3913.4086   0.0002209532 
  4540.52      4443.1166    3914.6285   0.000220239 
  4568.54      4441.0496    3915.8931   0.0002188882 
  4564.89      4440.0434    3917.1997   0.0002190631 
  4546.7       4439.5963    3918.5456   0.0002199399 
  4521.78      4439.0792    3919.928    0.0002211517 
  4473.86      4437.7716    3921.3438   0.0002235208 
  4432.47      4434.9362    3922.79     0.0002256078 
  4374.68      4429.8921    3924.2633   0.0002285879 
  4326.23      4422.2649    3925.7602   0.000231148 
  4274.5       4411.8635    3927.2773   0.0002339452 
  4230.9       4398.83      3928.8109   0.0002363561 
  4188.63      4383.558     3930.3572   0.000238741 
  4142.36      4366.6107    3931.9121   0.000241408 
  4107.62      4348.6153    3933.4716   0.0002434501 
  4068.94      4330.1748    3935.0313   0.0002457638 
  4048.78      4311.8261    3936.5869   0.0002469882 
  4019.46      4293.9881    3938.1337   0.0002487897 
  3989.85      4276.9802    3939.6669   0.0002506357 
  3975.66      4261.004     3941.1817   0.0002515308 
  3966.7       4246.152     3942.6728   0.0002520991 
  3958.72      4232.4363    3944.1351   0.0002526074 
  3951.8       4219.791     3945.5631   0.0002530496 
  3947.17      4208.0969    3946.951    0.0002533461 
  3954.17      4197.2154    3948.2932   0.0002528975 
  3945.17      4187.0088    3949.5835   0.0002534744 
  3951.96      4177.3253    3950.8158   0.0002530391 
  3942.7       4168.1661    3951.9837   0.0002536335 
  3948.03      4159.4601    3953.0805   0.0002532905 
  3934.06      4151.2166    3954.0995   0.0002541902 
  3938.84      4143.4652    3955.0335   0.0002538817 
  3934.48      4136.2398    3955.8755   0.0002541635 
  3923.66      4129.5787    3956.6179   0.0002548643 
  3919.58      4123.5076    3957.2532   0.000255129 
  3905.47      4118.0364    3957.7733   0.0002560516 
  3902.89      4113.1699    3958.1702   0.0002562205 
  3887.52      4108.9001    3958.4356   0.0002572341 
  3886.71      4105.2129    3958.5609   0.0002572877 
  3885.53      4102.0914    3958.5373   0.0002573653 
  3880.04      4099.5157    3958.3556   0.000257729 
  3886.39      4097.4653    3958.0067   0.0002573083 
  3888.81      4095.9186    3957.4809   0.0002571483 
  3891.61      4094.8471    3956.7685   0.0002569628 
  3893.03      4094.2232    3955.8593   0.0002568689 
  3901.71      4094.0048    3954.7431   0.0002562976 
  3913.08      4094.1324    3953.4091   0.0002555525 
  3907.05      4094.5296    3951.8466   0.0002559476 
  3925.42      4095.0825    3950.0443   0.0002547504 
  3927.85      4095.6422    3947.9909   0.0002545927 
  3943.67      4096.0116    3945.6745   0.0002535705 
  3951.37      4095.9479    3943.0832   0.000253077 
  3961.47      4095.1147    3940.2047   0.0002524316 
  3981.32      4093.3425    3937.0262   0.000251173 
  3985.65      4090.2976    3933.5349   0.0002509001 
  4003.93      4085.7693    3929.7175   0.0002497547 
  4012.88      4079.6398    3925.5604   0.0002491976 
  4037.67      4071.9054    3921.0499   0.0002476681 
  4044.05      4062.672     3916.1715   0.0002472772 
  4061.4       4052.1305    3910.9108   0.0002462206 
  4071.2       4040.5188    3905.2529   0.0002456283 
  4077.36      4028.079     3899.1825   0.0002452568 
  4092.38      4015.0351    3892.6841   0.0002443567 
  4079.73      4001.5637    3885.7417   0.0002451148 
  4097.46      3987.799     3878.339    0.0002440537 
  4085.61      3973.8291    3870.4594   0.0002447613 
  4093.34      3959.699     3862.0857   0.0002442994 
  4100.8       3945.4277    3853.2005   0.0002438548 
  4100.91      3931.0106    3843.7861   0.0002438487 
  4115.16      3916.4241    3833.8242   0.000243004 
  4116.21      3901.6376    3823.2963   0.0002429419 
  4139.54      3886.6131    3812.1833   0.0002415732 
  4135.9       3871.3066    3800.4659   0.0002417851 
  4160.28      3855.6754    3788.1241   0.0002403679 
  4170.81      3839.6728    3775.1378   0.0002397616 
  4174.37      3823.2548    3761.4863   0.0002395576 
  4191.79      3806.3778    3747.1484   0.0002385618 
  4186.61      3788.9975    3732.1026   0.0002388569 
  4193.94      3771.0724    3716.327    0         
  4190.63      0            0           0         
  4179.55      0            0           0         
  4176.85      0            0           0         
  4160.25      0            0           0         
  4157.33      0            0           0         
  4143.3       0            0           0         
         
#--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_CP2_CO2_pwd_5
_database_code_depnum_ccdc_archive 'CCDC 2017263'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;


# Information for histogram 5: 15 atm CO2
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_5
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.726(7)
_cell_length_b                   28.202(4)
_cell_length_c                   11.155(23)
_cell_angle_alpha                90
_cell_angle_beta                 97.97(7)
_cell_angle_gamma                90
_cell_volume                     1472.4(10)
_cell_angle_dihedral             110.99(6)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.365(14) 0.1894(14) 0.581(5) 1.000 Uiso 0.004 4
O1 O 0.54(4) 0.1709(18) 0.751(9) 1.000 Uiso 0.015 4
O2 O 0.824(31) 0.1949(16) 0.915(12) 1.000 Uiso 0.015 4
O3 O 1.167(24) 0.292(6) 0.969(10) 1.000 Uiso 0.015 4
O4 O 0.733(30) 0.304(7) 1.032(8) 1.000 Uiso 0.015 4
N1 N 0.48(4) 0.2531(9) 0.652(10) 1.000 Uiso 0.015 4
N2 N 0.692(31) 0.3352(21) 0.763(10) 1.000 Uiso 0.015 4
N3 N 0.259(11) 0.1205(11) 0.5418(31) 1.000 Uiso 0.015 4
C1 C 0.676(23) 0.2008(12) 0.817(11) 1.000 Uiso 0.015 4
C2 C 0.646(31) 0.2510(11) 0.762(9) 1.000 Uiso 0.015 4
C3 C 0.42(4) 0.2958(16) 0.597(10) 1.000 Uiso 0.015 4
C4 C 0.51(4) 0.3369(23) 0.656(13) 1.000 Uiso 0.015 4
C5 C 0.744(18) 0.2924(21) 0.822(7) 1.000 Uiso 0.015 4
C6 C 0.888(23) 0.2926(28) 0.953(7) 1.000 Uiso 0.015 4
C7 C 0.087(6) 0.1009(14) 0.6252(26) 1.000 Uiso 0.015 4
C8 C 0.300(14) 0.0957(14) 0.4335(29) 1.000 Uiso 0.015 4
C9 C 0.190(19) 0.0484(18) 0.4155(24) 1.000 Uiso 0.015 4
C10 C -0.0258(30) 0.0537(15) 0.6065(26) 1.000 Uiso 0.015 4
C11 C 0.035(9) 0.0272(18) 0.5048(18) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375


_pd_proc_ls_prof_R_factor        0.11472
_pd_proc_ls_prof_wR_factor       0.17361
_gsas_proc_ls_prof_R_B_factor    0.18628
_gsas_proc_ls_prof_wR_B_factor   0.26934
_pd_proc_ls_prof_wR_expected     0.01059
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    9446.424, -18638.891, -51948.388, 251821.011, 265345.513, 
    -1.406111471e6, -769435.356, 3.912880953e6, 1.268187330e6, 
    -5.735838491e6, -1.084094313e6, 4.236730017e6, 369608.191, 
    -1.243972519e6, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 4118.862, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 

;
_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         14.101
_reflns_d_resolution_high        1.931

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00789
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00789
_pd_proc_number_of_points        2500

_pd_proc_ls_weight               9849.83

#--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_CP2_CO2_pwd_7
_database_code_depnum_ccdc_archive 'CCDC 2017265'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 7: 25 atm CO2
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_7
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.727(8)
_cell_length_b                   28.267(5)
_cell_length_c                   11.184(29)
_cell_angle_alpha                90
_cell_angle_beta                 98.17(8)
_cell_angle_gamma                90
_cell_volume                     1479.1(12)
_cell_angle_dihedral             109.20(3)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.365(16) 0.1895(12) 0.581(6) 1.000 Uiso 0.004 4
O1 O 0.54(5) 0.1709(13) 0.751(10) 1.000 Uiso 0.015 4
O2 O 0.829(30) 0.1948(17) 0.914(14) 1.000 Uiso 0.015 4
O3 O 1.167(27) 0.290(6) 0.968(11) 1.000 Uiso 0.015 4
O4 O 0.74(3) 0.305(7) 1.031(9) 1.000 Uiso 0.015 4
N1 N 0.48(4) 0.2532(10) 0.652(5) 1.000 Uiso 0.015 4
N2 N 0.69(3) 0.3352(17) 0.763(11) 1.000 Uiso 0.015 4
N3 N 0.259(8) 0.1205(11) 0.5417(22) 1.000 Uiso 0.015 4
C1 C 0.678(24) 0.2008(13) 0.816(11) 1.000 Uiso 0.015 4
C2 C 0.65(3) 0.2510(11) 0.761(6) 1.000 Uiso 0.015 4
C3 C 0.42(3) 0.2959(17) 0.597(11) 1.000 Uiso 0.015 4
C4 C 0.51(4) 0.3370(25) 0.657(13) 1.000 Uiso 0.015 4
C5 C 0.745(21) 0.2923(15) 0.822(7) 1.000 Uiso 0.015 4
C6 C 0.888(26) 0.2926(25) 0.953(7) 1.000 Uiso 0.015 4
C7 C 0.087(5) 0.1009(11) 0.6252(29) 1.000 Uiso 0.015 4
C8 C 0.300(12) 0.0957(13) 0.4335(20) 1.000 Uiso 0.015 4
C9 C 0.190(21) 0.0484(16) 0.4154(23) 1.000 Uiso 0.015 4
C10 C -0.0258(28) 0.0537(10) 0.6065(29) 1.000 Uiso 0.015 4
C11 C 0.035(10) 0.0272(13) 0.5048(19) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375


_pd_proc_ls_prof_R_factor        0.12131
_pd_proc_ls_prof_wR_factor       0.18028
_gsas_proc_ls_prof_R_B_factor    0.19909
_gsas_proc_ls_prof_wR_B_factor   0.28167
_pd_proc_ls_prof_wR_expected     0.01054
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    9029.188, -18443.790, -30660.759, 239620.988, 59116.430, 
    -1.305676241e6, 34354.176, 3.571990122e6, -206020.466, -5.170109533e6, 
    191034.652, 3.778317855e6, -50033.257, -1.098633019e6, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;


####################################################################### 
# 
# 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_CP2_CO2_pwd_6
_database_code_depnum_ccdc_archive 'CCDC 2017264'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;


# Information for histogram 6: 20 atm CO2
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_6
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.726(8)
_cell_length_b                   28.238(5)
_cell_length_c                   11.169(27)
_cell_angle_alpha                90
_cell_angle_beta                 98.08(8)
_cell_angle_gamma                90
_cell_volume                     1475.9(11)
_cell_angle_dihedral             110.82(1)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.364(16) 0.1895(15) 0.581(6) 1.000 Uiso 0.004 4
O1 O 0.54(5) 0.1709(18) 0.751(10) 1.000 Uiso 0.015 4
O2 O 0.83(3) 0.1948(17) 0.915(14) 1.000 Uiso 0.015 4
O3 O 1.162(26) 0.295(7) 0.971(11) 1.000 Uiso 0.015 4
O4 O 0.72(3) 0.301(8) 1.032(9) 1.000 Uiso 0.015 4
N1 N 0.48(4) 0.2531(10) 0.652(11) 1.000 Uiso 0.015 4
N2 N 0.69(3) 0.3352(23) 0.763(11) 1.000 Uiso 0.015 4
N3 N 0.259(12) 0.1205(13) 0.5417(29) 1.000 Uiso 0.015 4
C1 C 0.677(26) 0.2008(13) 0.816(12) 1.000 Uiso 0.015 4
C2 C 0.65(3) 0.2510(12) 0.761(10) 1.000 Uiso 0.015 4
C3 C 0.42(4) 0.2958(17) 0.597(11) 1.000 Uiso 0.015 4
C4 C 0.51(4) 0.3370(25) 0.657(13) 1.000 Uiso 0.015 4
C5 C 0.744(20) 0.2924(23) 0.822(8) 1.000 Uiso 0.015 4
C6 C 0.883(26) 0.2925(31) 0.954(7) 1.000 Uiso 0.015 4
C7 C 0.088(8) 0.1009(15) 0.6252(28) 1.000 Uiso 0.015 4
C8 C 0.300(14) 0.0957(16) 0.4335(28) 1.000 Uiso 0.015 4
C9 C 0.190(20) 0.0484(19) 0.4154(25) 1.000 Uiso 0.015 4
C10 C -0.026(4) 0.0537(16) 0.6065(27) 1.000 Uiso 0.015 4
C11 C 0.035(10) 0.0272(19) 0.5048(20) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375


_pd_proc_ls_prof_R_factor        0.12365
_pd_proc_ls_prof_wR_factor       0.18287
_gsas_proc_ls_prof_R_B_factor    0.19938
_gsas_proc_ls_prof_wR_B_factor   0.28034
_pd_proc_ls_prof_wR_expected     0.01051
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    8972.772, -15972.443, -35232.793, 200860.350, 118584.060, 
    -1.065354386e6, -223870.592, 2.854921624e6, 293138.917, -4.074423284e6, 
    -253761.152, 2.953812254e6, 99127.735, -856783.678, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

####################################################################### 
# 
# 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_CP2_CO2_He
_database_code_depnum_ccdc_archive 'CCDC 2017603'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_pd_proc_ls_profile_function     
; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    -24.518, 11.486, 2.807, 0.342, -0.523, 0.007, 
;
# Information for histogram 0: 0 atm He
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_0
# GSAS-II edited template follows Instrument_Template

_pd_phase_name                   cpl2
_cell_length_a                   4.6933(3)
_cell_length_b                   27.877(1)
_cell_length_c                   10.915(60)
_cell_angle_alpha                90
_cell_angle_beta                 96.15(1)
_cell_angle_gamma                90
_cell_volume                     1419.93(8)
_cell_angle_dihedral             93.51(3)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
# Note: phase has no associated data

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.389(10) 0.1888(12) 0.579(4) 1.000 Uiso 0.004 4
O1 O 0.55(3) 0.1708(15) 0.752(7) 1.000 Uiso 0.015 4
O2 O 0.847(25) 0.1947(16) 0.909(10) 1.000 Uiso 0.015 4
O3 O 1.190(19) 0.292(5) 0.942(8) 1.000 Uiso 0.015 4
O4 O 0.803(24) 0.304(5) 1.033(6) 1.000 Uiso 0.015 4
N1 N 0.476(25) 0.2534(10) 0.652(8) 1.000 Uiso 0.015 4
N2 N 0.690(22) 0.3353(16) 0.764(7) 1.000 Uiso 0.015 4
N3 N 0.260(15) 0.1203(11) 0.541(6) 1.000 Uiso 0.015 4
C1 C 0.681(18) 0.2008(12) 0.817(10) 1.000 Uiso 0.015 4
C2 C 0.640(22) 0.2515(10) 0.763(7) 1.000 Uiso 0.015 4
C3 C 0.415(28) 0.2962(15) 0.598(8) 1.000 Uiso 0.015 4
C4 C 0.525(30) 0.3368(19) 0.658(9) 1.000 Uiso 0.015 4
C5 C 0.751(13) 0.2927(15) 0.819(5) 1.000 Uiso 0.015 4
C6 C 0.927(18) 0.2966(21) 0.941(5) 1.000 Uiso 0.015 4
C7 C 0.086(22) 0.1010(18) 0.625(7) 1.000 Uiso 0.015 4
C8 C 0.299(13) 0.0956(12) 0.434(6) 1.000 Uiso 0.015 4
C9 C 0.191(28) 0.0478(16) 0.4152(28) 1.000 Uiso 0.015 4
C10 C -0.027(8) 0.0536(12) 0.606(4) 1.000 Uiso 0.015 4
C11 C 0.035(16) 0.0268(14) 0.5037(26) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.011(12) 1_555 1_555 yes
Cu1 O3 1.76(7) 1_555 4_465 yes
Cu1 O4 2.07(10) 1_555 4_565 yes
Cu1 N1 1.995(13) 1_555 1_555 yes
Cu1 N3 2.033(10) 1_555 1_555 yes
O1 Cu1 2.011(12) 1_555 1_555 yes
O1 C1 1.23(13) 1_555 1_555 yes
O2 C1 1.221(12) 1_555 1_555 yes
O3 Cu1 1.76(7) 1_555 4_666 yes
O3 C6 1.239(15) 1_555 1_555 yes
O4 Cu1 2.07(10) 1_555 4_566 yes
O4 C6 1.223(19) 1_555 1_555 yes
N1 Cu1 1.995(13) 1_555 1_555 yes
N1 C2 1.364(10) 1_555 1_555 yes
N1 C3 1.350(9) 1_555 1_555 yes
N2 C4 1.318(14) 1_555 1_555 yes
N2 C5 1.349(11) 1_555 1_555 yes
N3 Cu1 2.033(10) 1_555 1_555 yes
N3 C7 1.399(9) 1_555 1_555 yes
N3 C8 1.387(9) 1_555 1_555 yes
C1 O1 1.23(13) 1_555 1_555 yes
C1 O2 1.221(12) 1_555 1_555 yes
C1 C2 1.534(11) 1_555 1_555 yes
C2 N1 1.364(10) 1_555 1_555 yes
C2 C1 1.534(11) 1_555 1_555 yes
C2 C5 1.378(11) 1_555 1_555 yes
C3 N1 1.350(9) 1_555 1_555 yes
C3 C4 1.382(11) 1_555 1_555 yes
C3 H5 0.96(6) 1_555 1_555 yes
C4 N2 1.318(14) 1_555 1_555 yes
C4 C3 1.382(11) 1_555 1_555 yes
C4 H6 1.02(6) 1_555 1_555 yes
C5 N2 1.349(11) 1_555 1_555 yes
C5 C2 1.378(11) 1_555 1_555 yes
C5 C6 1.493(14) 1_555 1_555 yes
C6 O3 1.239(15) 1_555 1_555 yes
C6 O4 1.223(19) 1_555 1_555 yes
C6 C5 1.493(14) 1_555 1_555 yes
C7 N3 1.399(9) 1_555 1_555 yes
C7 C10 1.428(9) 1_555 1_555 yes
C7 H1 0.95(4) 1_555 1_555 yes
C8 N3 1.387(9) 1_555 1_555 yes
C8 C9 1.433(7) 1_555 1_555 yes
C8 H2 0.97(6) 1_555 1_555 yes
C9 C8 1.433(7) 1_555 1_555 yes
C9 C11 1.400(7) 1_555 1_555 yes
C9 H3 0.96(4) 1_555 1_555 yes
C10 C7 1.428(9) 1_555 1_555 yes
C10 C11 1.404(9) 1_555 1_555 yes
C10 H4 0.94(6) 1_555 1_555 yes
C11 C9 1.400(7) 1_555 1_555 yes
C11 C10 1.404(9) 1_555 1_555 yes
C11 C11 1.53(7) 1_555 3_556 yes
H1 C7 0.95(4) 1_555 1_555 yes
H2 C8 0.97(6) 1_555 1_555 yes
H3 C9 0.96(4) 1_555 1_555 yes
H4 C10 0.94(6) 1_555 1_555 yes
H5 C3 0.96(6) 1_555 1_555 yes
H6 C4 1.02(6) 1_555 1_555 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 O3 C6 114(6) 4_666 1_555 1_555 yes
C2 N1 C3 119.8(5) 1_555 1_555 1_555 yes
C4 N2 C5 119.8(10) 1_555 1_555 1_555 yes
C7 N3 C8 120.14(3) 1_555 1_555 1_555 yes
O1 C1 O2 128.8(6) 1_555 1_555 1_555 yes
O1 C1 C2 112(6) 1_555 1_555 1_555 yes
O2 C1 C2 119(7) 1_555 1_555 1_555 yes
N1 C2 C1 114(5) 1_555 1_555 1_555 yes
N1 C2 C5 120.9(32) 1_555 1_555 1_555 yes
C1 C2 C5 125(5) 1_555 1_555 1_555 yes
N1 C3 C4 118(3) 1_555 1_555 1_555 yes
N1 C3 H5 121(4) 1_555 1_555 1_555 yes
C4 C3 H5 122(4) 1_555 1_555 1_555 yes
N2 C4 C3 123(3) 1_555 1_555 1_555 yes
N2 C4 H6 116(4) 1_555 1_555 1_555 yes
C3 C4 H6 121(4) 1_555 1_555 1_555 yes
N2 C5 C2 119(3) 1_555 1_555 1_555 yes
N2 C5 C6 114.0(10) 1_555 1_555 1_555 yes
C2 C5 C6 127(3) 1_555 1_555 1_555 yes
O3 C6 O4 124.9(8) 1_555 1_555 1_555 yes
O3 C6 C5 116.8(9) 1_555 1_555 1_555 yes
O4 C6 C5 118.3(11) 1_555 1_555 1_555 yes
N3 C7 C10 119.8(4) 1_555 1_555 1_555 yes
N3 C7 H1 121(3) 1_555 1_555 1_555 yes
C10 C7 H1 120(3) 1_555 1_555 1_555 yes
N3 C8 C9 120.1(5) 1_555 1_555 1_555 yes
N3 C8 H2 122.2(26) 1_555 1_555 1_555 yes
C9 C8 H2 117.7(25) 1_555 1_555 1_555 yes
C8 C9 C11 119.77(8) 1_555 1_555 1_555 yes
C8 C9 H3 122(3) 1_555 1_555 1_555 yes
C11 C9 H3 118.3(30) 1_555 1_555 1_555 yes
C7 C10 C11 119.906(24) 1_555 1_555 1_555 yes
C7 C10 H4 120.5(21) 1_555 1_555 1_555 yes
C11 C10 H4 119.5(22) 1_555 1_555 1_555 yes
C9 C11 C10 119.8(5) 1_555 1_555 1_555 yes
C9 C11 C11 120(4) 1_555 1_555 3_556 yes
C10 C11 C11 120(4) 1_555 1_555 3_556 yes

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375
_pd_proc_ls_prof_R_factor        0.06936
_pd_proc_ls_prof_wR_factor       0.09391
_gsas_proc_ls_prof_R_B_factor    0.06261
_gsas_proc_ls_prof_wR_B_factor   0.07357
_pd_proc_ls_prof_wR_expected     0.00904
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    11042.170, -18825.869, -48348.399, 217857.473, 200517.511, 
    -1.144199585e6, -473654.263, 3.126979406e6, 689303.208, -4.592165115e6, 
    -573344.827, 3.429216132e6, 203439.429, -1.023286699e6, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 30000.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 2884.217, 6.000, 0.100, 
;

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         13.942
_reflns_d_resolution_high        1.928

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00789
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00789
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
13363.7 13413.3385 13379.089 0.0000748302
13087.7 13259.711 13225.1897 0.0000764069
12848.8 13109.4052 13074.6086 0.0000778277
12738.9 12962.3597 12927.2845 0.0000784993
12559.7 12818.5142 12783.157 0.0000796198
12201.3 12678.0214 12642.1667 0.0000819592
12639.6 12540.3997 12504.255 0.0000791164
12082.4 12405.8027 12369.3644 0.000082765
11951 12274.1737 12237.438 0.000083676
12074.5 12145.4569 12108.4201 0.0000828192
11616.6 12019.5973 11982.2557 0.0000860842
11787.6 11896.5409 11858.8906 0.0000848345
11704 11776.2345 11738.2715 0.0000854409
11360.8 11658.6257 11620.346 0.0000880221
11379.3 11543.663 11505.0625 0.0000878785
11147 11431.2956 11392.3702 0.0000897091
11087 11321.4737 11282.2191 0.0000901954
11237.9 11214.148 11174.5599 0.0000889845
10764.2 11109.2702 11069.3443 0.0000928999
10881.7 11006.7927 10966.5246 0.0000918981
10886.4 10906.6688 10866.0539 0.0000918576
10518.7 10808.8524 10767.886 0.0000950683
10551.1 10713.2982 10671.9756 0.000094776
10558.8 10619.9615 10578.2781 0.0000947078
10254.9 10528.7987 10486.7495 0.0000975153
10413 10439.7664 10397.3465 0.000096034
10092.3 10352.8224 10310.0267 0.0000990843
10089.7 10267.9249 10224.7483 0.00009911
10101.4 10185.0329 10141.4701 0.0000989956
9963.93 10104.106 10060.1516 0.000100362
9865.3 10025.1046 9980.7532 0.0001013654
9912.75 9947.9895 9903.2357 0.0001008802
9687.51 9872.7226 9827.5605 0.0001032258
9738.32 9799.266 9753.69 0.0001026872
9564.54 9727.5826 9681.5869 0.0001045528
9553.85 9657.6361 9611.2146 0.0001046698
9546.03 9589.3906 9542.5372 0.0001047556
9390.47 9522.8108 9475.5193 0.000106491
9360.49 9457.8622 9410.1263 0.0001068321
9391.03 9394.5107 9346.3239 0.0001064847
9184.35 9332.723 9284.0787 0.0001088809
9193.58 9272.466 9223.3575 0.0001087715
9189.5 9213.7077 9164.1281 0.0001088198
9046.16 9156.4162 9106.3585 0.0001105441
9103.6 9100.5604 9050.0175 0.0001098466
9004.73 9046.1096 8995.0743 0.0001110526
8898.64 8993.0339 8941.4986 0.0001123767
8916.83 8941.3037 8889.2608 0.0001121474
8806.63 8890.8899 8838.3318 0.0001135507
8723.15 8841.7641 8788.6828 0.0001146375
8892.44 8793.8983 8740.2858 0.0001124552
8618.61 8747.265 8693.1131 0.0001160279
8631.38 8701.8373 8647.1375 0.0001158564
8612.52 8657.5887 8602.3324 0.0001161099
8559.77 8614.4932 8558.6716 0.0001168256
8596.39 8574.0692 8517.6733 0.0001163279
8560.3 8533.2124 8476.2331 0.0001168183
8441.35 8493.4335 8435.8615 0.0001184645
8553.24 8454.7086 8396.5343 0.0001169146
8331.29 8417.0139 8358.2275 0.0001200294
8430.43 8380.3262 8320.9177 0.0001186178
8380.15 8344.6228 8284.582 0.0001193295
8311.13 8309.8812 8249.1977 0.0001203206
8291.35 8276.0796 8214.7426 0.0001206075
8168.17 8243.1965 8181.1952 0.0001224265
8087.02 8211.2107 8148.5339 0.0001236548
8218.25 8180.1017 8116.7379 0.0001216803
8095.14 8149.8491 8085.7867 0.0001235309
8085.23 8120.4332 8055.6601 0.0001236823
8120.72 8091.8343 8026.3384 0.0001231419
7929.91 8064.0334 7997.8022 0.0001261047
7975.81 8037.0119 7970.0325 0.0001253791
8028.13 8010.7514 7943.0106 0.0001245621
7892.01 7985.2339 7916.7184 0.0001267104
7895.87 7960.4418 7891.1378 0.0001266485
7910.58 7936.358 7866.2514 0.0001264131
7764.88 7912.9656 7842.0419 0.0001287852
7865.2 7890.248 7818.4924 0.0001271422
7775.89 7868.1891 7795.5864 0.0001286027
7727.72 7846.773 7773.3077 0.0001294041
7778.64 7825.9843 7751.6405 0.0001285572
7714.89 7805.8078 7730.5691 0.0001296193
7677.19 7786.2287 7710.0783 0.0001302559
7683.95 7767.2324 7690.1533 0.0001301415
7596.13 7748.8048 7670.7792 0.0001316459
7689.49 7730.932 7651.942 0.0001300477
7583.05 7713.6005 7633.6274 0.0001318731
7559.44 7696.797 7615.8218 0.0001322847
7615.57 7680.5086 7598.5117 0.00013131
7506.35 7664.7226 7581.684 0.0001332205
7562.12 7649.4266 7565.3257 0.0001322382
7543.3 7634.6086 7549.4243 0.0001325679
7429.84 7620.2568 7533.9673 0.0001345925
7513.13 7606.3598 7518.9428 0.0001331004
7505.02 7593.6672 7504.3388 0.0001332442
7376.33 7580.6495 7490.1439 0.000135569
7495.77 7568.0536 7476.3466 0.0001334086
7401.57 7555.8693 7462.936 0.0001351064
7373.83 7544.0865 7449.9012 0.0001356148
7404.67 7532.6953 7437.2316 0.0001350499
7384.66 7521.7348 7424.9168 0.000135416
7317.46 7511.0984 7412.9468 0.0001366593
7383.9 7500.8257 7401.3116 0.0001354299
7271.86 7490.9077 7390.0017 0.0001375164
7311.55 7481.3359 7379.0074 0.0001367699
7335.3 7472.1021 7368.3197 0.000136327
7265.09 7463.1981 7357.9294 0.0001376445
7324.87 7454.616 7347.8279 0.0001365214
7245.74 7446.3484 7338.0064 0.0001380122
7211.6 7438.3878 7328.4565 0.0001386656
7296.88 7430.7272 7319.1701 0.0001370448
7189.69 7423.3597 7310.1392 0.0001390882
7211.57 7416.2787 7301.3558 0.0001386663
7278.4 7409.4777 7292.8125 0.0001373926
7129.68 7402.9508 7284.5017 0.0001402589
7229.57 7396.6917 7276.4162 0.0001383207
7150.48 7390.695 7268.5489 0.0001398508
7144.55 7384.9551 7260.8929 0.0001399666
7188.79 7379.4669 7253.4414 0.0001391056
7145.23 7374.2253 7246.1879 0.0001399534
7138.61 7369.2256 7239.1259 0.0001400833
7149.92 7364.4633 7232.2492 0.0001398617
7063.9 7359.934 7225.5518 0.0001415649
7172.33 7355.6338 7219.0277 0.0001394247
7134.31 7351.5588 7212.6711 0.0001401675
7091.67 7347.7054 7206.4763 0.0001410104
7071.32 7344.0702 7200.438 0.0001414165
7073.3 7340.6503 7194.5508 0.0001413768
7066.57 7337.4426 7188.8095 0.0001415113
7116.15 7334.4447 7183.2091 0.0001405253
7084.17 7331.6542 7177.7445 0.0001411598
7050.1 7329.069 7172.4112 0.0001418422
7105.74 7326.6872 7167.2043 0.0001407311
7024.51 7324.5073 7162.1194 0.0001423585
7068.17 7322.5279 7157.1522 0.0001414794
7074.36 7320.748 7152.2983 0.0001413556
7063.61 7319.1669 7147.5535 0.0001415706
7048.68 7317.7842 7142.914 0.0001418706
7028.77 7316.5997 7138.3757 0.0001422726
7022.09 7315.6134 7133.9348 0.0001424078
7077.65 7314.826 7129.5878 0.0001412897
7010.75 7314.2381 7125.3309 0.0001426382
7028.83 7313.8509 7121.1608 0.0001422712
7050.53 7313.6658 7117.074 0.0001418334
6972.26 7313.6848 7113.0674 0.0001434254
7050.54 7313.91 7109.1378 0.0001418331
7049.15 7314.3441 7105.2821 0.0001418611
6999.77 7314.99 7101.4973 0.0001428619
7056.02 7315.8514 7097.7807 0.000141723
6983.69 7316.9319 7094.1294 0.0001431907
7026.66 7318.2361 7090.5407 0.000142315
7021.32 7319.7688 7087.012 0.0001424234
7022.91 7321.5355 7083.5409 0.0001423911
7028.45 7323.5421 7080.125 0.0001422787
7044.54 7325.7953 7076.7618 0.0001419541
6999.21 7328.3022 7073.4491 0.0001428732
7055.68 7331.0707 7070.1849 0.0001417298
7029.92 7334.1094 7066.9668 0.0001422492
7039.29 7337.4275 7063.7931 0.0001420597
7022.76 7341.0352 7060.6616 0.0001423942
7022.6 7344.9436 7057.5705 0.0001423972
7040.9 7349.1645 7054.518 0.0001420275
7102.8 7353.711 7051.5024 0.0001407896
7014.83 7358.5968 7048.522 0.0001425551
7087.74 7363.8371 7045.5753 0.0001410888
7075.39 7369.4484 7042.6605 0.0001413348
7075.17 7375.4484 7039.7764 0.0001413395
7123.78 7381.8559 7036.9215 0.0001403749
7095.39 7388.6919 7034.0943 0.0001409367
7111.82 7395.9785 7031.2937 0.000140611
7157.46 7403.7403 7028.5184 0.0001397143
7120.9 7412.0031 7025.7672 0.0001404318
7150.01 7420.7954 7023.039 0.0001398597
7240.17 7430.148 7020.3326 0.0001381183
7150.94 7440.0945 7017.6471 0.0001398419
7221.11 7453.5271 7017.838 0.0001384829
7194.31 7464.7882 7015.2072 0.0001389987
7220 7476.7613 7012.5947 0.0001385041
7241.28 7489.493 7009.9996 0.0001380972
7283.07 7503.0342 7007.421 0.0001373048
7290.26 7517.4398 7004.8583 0.0001371694
7334.11 7532.7701 7002.3108 0.0001363493
7314.79 7549.0917 6999.7777 0.0001367095
7339.88 7566.4763 6997.2585 0.000136242
7372.31 7585.0034 6994.7526 0.0001356429
7380.07 7604.7598 6992.2594 0.0001355002
7460.22 7625.8417 6989.7785 0.0001340442
7467.14 7648.3545 6987.3093 0.0001339201
7512.97 7672.4146 6984.8514 0.0001331031
7528.3 7698.1518 6982.4045 0.0001328323
7559.46 7725.7071 6979.9681 0.0001322847
7618.98 7755.2398 6977.5419 0.0001312514
7705.55 7786.9261 6975.1256 0.0001297765
7658.68 7820.9631 6972.7189 0.0001305708
7751.87 7857.5704 6970.3216 0.0001290011
7819.45 7896.9944 6967.9335 0.0001278861
7825.98 7939.5118 6965.5542 0.0001277794
7888 7985.517 6963.1838 0.0001267749
7951.15 8035.2 6960.822 0.000125768
7953.45 8089.0378 6958.4687 0.0001257316
8094.49 8147.4867 6956.1238 0.0001235408
8096.57 8211.064 6953.7872 0.0001235092
8248.75 8280.3619 6951.4589 0.0001212306
8327.55 8356.0613 6949.1388 0.0001200834
8441.68 8438.947 6946.827 0.0001184599
8480.64 8529.9315 6944.5234 0.0001179156
8598.94 8630.0649 6942.2281 0.0001162933
8736.17 8740.586 6939.9411 0.0001144666
8879.14 8862.9455 6937.6625 0.0001126235
9006.34 8998.8554 6935.3922 0.0001110328
9137.7 9150.3485 6933.1306 0.0001094368
9330.23 9319.8521 6930.8775 0.0001071785
9456.3 9510.2836 6928.6333 0.0001057496
9710.13 9725.1735 6926.3979 0.0001029852
9900.08 9968.8347 6924.1715 0.0001010094
10191.2 10246.5384 6921.9544 0.0000981248
10464.1 10564.8484 6919.7467 0.0000955652
10857.9 10931.9646 6917.5485 0.0000920993
11259.8 11358.25 6915.3601 0.0000888119
11783.6 11856.9474 6913.1816 0.0000848642
12362.9 12445.1824 6911.0134 0.0000808866
13130.8 13145.4148 6908.8555 0.0000761564
14054.8 13987.6466 6906.7083 0.00007115
15253.6 15012.9414 6904.572 0.0000655588
16681.3 16281.0355 6902.4468 0.0000599475
18990.5 17888.9046 6900.3331 0.0000526579
21773.7 20022.2421 6898.2309 0.0000459271
26080.1 23090.2684 6896.1408 0.0000383436
32522 28031.9048 6894.0628 0.0000307486
43489.9 36875.6248 6891.9973 0.0000229939
60545.1 53467.2571 6889.9446 0.0000165166
91588.9 83843.1245 6887.905 0.0000109183
139172 135166.761 6885.8787 0.0000071853
215156 212149.7611 6883.8661 0.0000046478
316455 311110.5941 6881.8675 0.00000316
415383 414635.5498 6879.8832 0.0000024074
487551 491826.9103 6877.9134 0.0000020511
500135 508777.4889 6875.9586 0.0000019995
451220 454155.2237 6874.019 0.0000022162
352585 354148.1156 6872.0949 0.0000028362
245363 247335.5248 6870.1867 0.0000040756
164352 158910.4366 6868.2946 0.0000060845
102994 97499.6017 6866.4191 0.0000097093
68726.6 60429.0679 6864.5604 0.0000145504
47265 40263.0823 6862.7188 0.0000211573
34322.9 29797.2317 6860.8947 0.0000291349
26982.6 24168.8101 6859.0884 0.0000370608
22074.3 20783.7455 6857.3002 0.0000453017
18784 18468.0588 6855.5304 0.0000532366
16734.8 16734.3119 6853.7794 0.0000597558
15064.2 15371.8252 6852.0475 0.0000663829
13911.9 14273.6511 6850.335 0.0000718806
13089.5 13374.2906 6848.6422 0.0000763976
12361.3 12628.5912 6846.9694 0.0000808982
11960.2 12003.6911 6845.317 0.0000836102
11658.9 11475.039 6843.6852 0.000085772
11447.2 11023.9627 6842.0745 0.0000873586
11441.4 10636.1246 6840.485 0.0000874027
11614.9 10300.2948 6838.9171 0.0000860954
11888.2 10008.0498 6837.3711 0.0000841171
12206.5 9751.509 6835.8473 0.0000819236
12285.9 9525.4175 6834.346 0.0000813938
12226.7 9325.1735 6832.8676 0.0000817888
11833.6 9147.0124 6831.4122 0.0000845057
11141.5 8987.8241 6829.9802 0.000089755
10522.2 8845.042 6828.5719 0.0000950367
9862.98 8716.5069 6827.1876 0.0001013891
9291.66 8600.4085 6825.8276 0.0001076233
8899.95 8495.2159 6824.4921 0.0001123603
8565.97 8399.6283 6823.1814 0.0001167411
8350.76 8312.5341 6821.8958 0.0001197496
8205.08 8232.9802 6820.6356 0.0001218757
8012.98 8160.1441 6819.401 0.0001247977
7927.24 8093.3126 6818.1924 0.0001261472
7812.22 8031.872 6817.0099 0.0001280048
7734.92 7975.2811 6815.8539 0.0001292838
7670.94 7923.0679 6814.7246 0.0001303621
7603.26 7874.8186 6813.6222 0.0001315225
7537.35 7830.1687 6812.547 0.0001326727
7517.69 7788.7964 6811.4993 0.0001330196
7449.53 7750.4152 6810.4794 0.0001342365
7413.9 7714.7764 6809.4874 0.0001348818
7428.18 7683.5007 6810.375 0.0001346224
7341.92 7652.6991 6809.4499 0.0001362042
7333.14 7624.0325 6808.5536 0.0001363671
7290.04 7597.3402 6807.6864 0.0001371736
7290.63 7572.4786 6806.8484 0.0001371623
7253.9 7549.3187 6806.0399 0.000137857
7269.82 7527.7446 6805.2612 0.0001375551
7204.94 7507.6513 6804.5124 0.0001387937
7217.79 7488.9463 6803.7939 0.0001385465
7179.11 7471.5446 6803.1058 0.0001392931
7169.34 7455.37 6802.4484 0.0001394827
7167.73 7440.354 6801.8219 0.0001395143
7101.84 7426.4349 6801.2266 0.0001408086
7071.86 7413.5576 6800.6626 0.0001414054
7079.21 7401.6722 6800.1304 0.0001412588
7020.34 7390.7335 6799.63 0.0001424431
7041.73 7380.7036 6799.1617 0.0001420106
7007.25 7371.5464 6798.7257 0.0001427094
7007.67 7363.2309 6798.3224 0.0001427009
6964.14 7355.7304 6797.952 0.0001435928
6945.72 7349.0211 6797.6147 0.0001439735
6929.38 7343.0834 6797.3108 0.000144313
6967.72 7337.9005 6797.0405 0.0001435189
6906.68 7333.4594 6796.8042 0.0001447871
6915.79 7329.749 6796.6021 0.0001445967
6921.18 7326.7629 6796.4345 0.0001444841
6880.08 7324.4966 6796.3017 0.000145347
6890.84 7323.2162 6796.204 0.0001451201
6897.48 7322.3899 6796.1416 0.0001449804
6899.57 7322.2889 6796.1151 0.0001449364
6898.16 7322.9212 6796.1246 0.0001449664
6875.96 7324.2982 6796.1705 0.0001454343
7010.24 7326.4344 6796.2533 0.0001426484
6889.78 7329.348 6796.3732 0.0001451425
6886.79 7333.0611 6796.5307 0.0001452055
6907.09 7337.5997 6796.7261 0.0001447788
6883.67 7342.9941 6796.96 0.0001452713
6862.72 7349.2795 6797.2328 0.0001457149
6874.57 7356.496 6797.545 0.0001454637
6873.48 7364.6893 6797.8969 0.0001454865
6866.46 7373.9122 6798.2894 0.0001456355
6914.23 7384.2219 6798.7227 0.0001446291
6880.75 7395.6858 6799.1976 0.0001453329
6895.18 7408.3785 6799.7147 0.0001450289
6902.97 7422.3844 6800.2746 0.0001448652
6889.77 7437.7987 6800.8781 0.0001451429
6905.05 7454.7284 6801.5259 0.0001448213
6917.27 7473.2946 6802.2187 0.0001445658
6906.07 7493.6345 6802.9574 0.0001448004
6942.14 7515.9016 6803.743 0.0001440478
6951.34 7540.2712 6804.5763 0.0001438571
6951.55 7566.9427 6805.4584 0.0001438527
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5503.57 5743.4145 4919.8691 0.0001817005
5458.12 5699.9623 4914.4031 0.0001832132
5417.28 5666.4052 4908.9827 0.0001845944
5383.59 5642.6784 4903.6094 0.0001857494
5373.26 5628.6126 4898.2848 0.0001861069
5374.97 5624.0036 4893.0106 0.0001860475
5381.47 5628.7195 4887.7883 0.0001858228
5410.65 5642.6657 4882.6195 0.0001848203
5429.3 5665.7455 4877.5058 0.0001841857
5475.64 5697.8746 4872.4488 0.0001826269
5523.45 5738.9784 4867.45 0.0001810463
5570.37 5789.078 4862.5109 0.0001795213
5637.1 5848.6027 4857.6331 0.0001773963
5699.99 5918.4816 4852.8182 0.0001754388
5774.48 6000.235 4848.0677 0.0001731758
5835.94 6095.7013 4843.383 0.0001713521
5899.7 6206.3855 4838.7656 0.0001695002
5941.77 6333.2227 4834.2171 0.0001682999
5982.35 6475.8581 4829.7389 0.0001671582
6004.02 6632.2929 4825.3324 0.0001665551
6010.43 6798.3106 4820.9991 0.0001663773
6008.03 6966.8019 4816.7404 0.0001664438
5995.48 7127.4818 4812.5577 0.0001667923
5971.62 7268.0201 4808.4523 0.0001674586
5958.65 7376.2125 4804.4255 0.0001678232
5920.45 7442.9732 4800.4788 0.0001689063
5899.33 7463.8464 4796.6135 0.0001695108
5890.39 7439.4969 4792.8307 0.0001697684
5837.1 7375.4847 4789.1317 0.000171318
5790.17 7281.2502 4785.5178 0.0001727063
5759.73 7168.5608 4781.9902 0.0001736192
5709.92 7048.6058 4778.55 0.0001751339
5676.63 6929.3482 4775.1983 0.0001761609
5638.61 6814.3666 4771.9363 0.0001773486
5592.29 6703.4452 4768.765 0.0001788177
5563.94 6594.5954 4765.6854 0.0001797289
5540.35 6486.6414 4762.6985 0.0001804941
5523.71 6380.6988 4759.8053 0.0001810376
5516.71 6280.2353 4757.0067 0.0001812673
5532.77 6189.6844 4754.3036 0.0001807413
5551.25 6113.0857 4751.6968 0.0001801397
5569.31 6053.3576 4749.1871 0.0001795555
5622.38 6012.0557 4746.7751 0.0001778608
5683.88 5989.6025 4744.4617 0.0001759362
5759.84 5985.4641 4742.2475 0.000173616
5872.7 5998.1486 4740.1329 0.0001702792
6004.6 6025.1201 4738.1187 0.0001665392
6159.54 6062.6608 4736.2053 0.0001623495
6312.34 6105.8463 4734.393 0.00015842
6457.81 6148.8425 4732.6824 0.0001548513
6557.72 6185.4918 4731.0736 0.0001524918
6622.61 6210.0417 4729.567 0.0001509979
6613.88 6217.6579 4728.1627 0.000151197
6530.22 6205.3455 4726.8609 0.0001531341
6397.71 6172.9677 4725.6617 0.0001563059
6192.89 6123.9061 4724.5649 0.0001614756
5959.9 6064.3719 4723.5706 0.000167788
5731.96 6001.837 4722.6786 0.0001744604
5534.92 5943.2123 4721.8887 0.0001806708
5363.59 5893.7903 4721.2006 0.0001864425
5205.33 5857.0765 4720.6138 0.0001921106
5100.17 5834.9769 4720.128 0.0001960718
5013.49 5828.0886 4719.7426 0.0001994619
4954.81 5835.9656 4719.4569 0.0002018242
4903.37 5857.0012 4719.2704 0.0002039412
4868.67 5888.1677 4719.182 0.0002053952
4851.49 5924.7913 4719.1911 0.0002061219
4819.43 5960.5957 4719.2965 0.0002074935
4813.54 5988.0524 4719.4972 0.0002077472
4781.19 6000.0834 4719.7921 0.0002091533
4791.4 5992.0068 4720.1797 0.0002087075
4775.63 5963.1385 4720.6589 0.0002093961
4769.83 5916.8795 4721.228 0.0002096514
4763.47 5859.2489 4721.8854 0.000209931
4752.9 5796.9569 4722.6296 0.0002103977
4748.26 5735.7148 4723.4585 0.0002106036
4741.6 5679.7096 4724.3704 0.0002108991
4733.73 5631.5644 4725.3631 0.0002112499
4726.53 5592.7114 4726.4344 0.0002115715
4721.68 5563.8716 4727.5821 0.0002117889
4721.92 5545.3097 4728.8038 0.0002117778
4724.53 5537.069 4730.0968 0.0002116614
4722 5539.0649 4731.4585 0.0002117747
4733.48 5551.4426 4732.8861 0.000211261
4741.39 5574.2066 4734.3766 0.0002109089
4771.38 5607.6173 4735.9268 0.0002095834
4789.72 5652.1802 4737.5336 0.0002087805
4839.82 5708.7583 4739.1935 0.0002066193
4877.97 5778.5188 4740.903 0.0002050031
4951.87 5862.7391 4742.6584 0.0002019441
5019.99 5962.6259 4744.4559 0.0001992035
5134.3 6078.9164 4746.2913 0.0001947687
5277.33 6211.5015 4748.1606 0.0001894899
5417.91 6359.243 4750.0593 0.0001845728
5620.88 6519.7516 4751.983 0.0001779082
5815.37 6689.5634 4753.927 0.000171958
6050.27 6864.3128 4755.8863 0.0001652818
6279.28 7038.5142 4757.856 0.000159254
6500.1 7204.8935 4759.8308 0.0001538438
6732.59 7353.4303 4761.8053 0.0001485311
6873.82 7471.6339 4763.7738 0.0001454795
7000.71 7547.1341 4765.7306 0.0001428428
7029.1 7571.8094 4767.6696 0.0001422658
7001.95 7545.4713 4769.5847 0.0001428172
6904.4 7476.6464 4771.4693 0.0001448352
6770.48 7379.8475 4773.317 0.0001477001
6646.18 7270.9703 4775.1207 0.0001504624
6495.97 7163.0774 4776.8736 0.0001539415
6400.48 7064.3226 4778.5682 0.0001562383
6299.05 6977.5491 4780.1971 0.0001587539
6235.48 6901.5787 4781.7525 0.0001603724
6175.58 6833.3527 4783.2264 0.0001619279
6127.09 6770.0716 4784.6107 0.0001632097
6095.46 6711.0017 4785.8969 0.0001640562
6047.67 6657.7817 4787.0761 0.0001653528
6026.74 6613.6366 4788.1396 0.0001659271
5985.62 6581.9094 4789.078 0.000167067
5981.95 6565.423 4789.8819 0.0001671699
5941.24 6565.9241 4790.5415 0.0001683148
5922.11 6584.1817 4791.0468 0.0001688589
5905.91 6620.0195 4791.3875 0.000169322
5867.86 6672.2664 4791.5531 0.0001704197
5849.27 6737.7808 4791.5325 0.0001709616
5797.81 6811.3575 4791.3148 0.0001724787
5770.9 6885.3696 4790.8884 0.0001732834
5729.12 6950.5373 4790.2417 0.0001745466
5701.89 6997.8168 4789.3624 0.0001753803
5665.53 7020.8819 4788.2383 0.0001765061
5621.05 7018.2998 4786.8567 0.000177903
5606.07 6993.8704 4785.2046 0.000178378
5555.8 6955.0799 4783.2686 0.0001799923
5533.79 6910.1064 4781.035 0.0001807082
5498.8 6865.357 4778.4899 0.0001818578
5459.39 6823.6723 4775.619 0.0001831706
5440.27 6783.3321 4772.4074 0.0001838143
5390.08 6738.7151 4768.8402 0.0001855258
5371.19 6682.0619 4764.902 0.0001861785
5329.9 6606.2216 4760.5769 0.0001876206
5313.6 6507.8334 4755.8488 0.0001881966
5278.56 6388.6728 4750.7012 0.0001894456
5233.3 6254.7987 4745.1172 0.0001910843
5204.81 6114.1213 4739.0794 0.0001921298
5157.41 5974.0438 4732.5702 0.0001938958
5125.47 5840.1053 4725.5714 0.000195104
5060.8 5715.5858 4718.0646 0.0001975972
5023.32 5602.0358 4710.0307 0.0001990714
4968.05 5499.7671 4701.4505 0.0002012862
4929.89 5408.2737 4692.3042 0.0002028441
4889.94 5326.6972 4682.5715 0.0002045015
4845.86 5253.9712 4672.2318 0.0002063618
4822.15 5188.9718 4661.2639 0.0002073764
4777.17 5130.6175 4649.6464 0.0002093294
4769.55 5077.8626 4637.3571 0.0002096636
4742.53 5029.7824 4624.3736 0.0002108581
4734.17 4985.4801 4610.6728 0.0002112303
4731.09 4944.3372 4596.2315 0.0002113679
4720.93 4905.6642 4581.0254 0.0002118228
4724.88 4868.9284 4565.0304 0.0002116454
4717.94 4833.6708 4548.2212 0.0002119567
4715.67 4799.5146 4530.5726 0
4715.65 0 0 0
4714.54 0 0 0
4723.59 0 0 0
4709.92 0 0 0
4717.87 0 0 0
4721.37 0 0 0


#==============================================================================

#--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_CP2_CO2_pwd_10
_database_code_depnum_ccdc_archive 'CCDC 2017607'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 10: 40 atm CO2
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_10
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.727(9)
_cell_length_b                   28.307(5)
_cell_length_c                   11.21(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.36(9)
_cell_angle_gamma                90
_cell_volume                     1484.1(13)
_cell_angle_dihedral             107.57(4)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.366(18) 0.1894(12) 0.581(6) 1.000 Uiso 0.004 4
O1 O 0.54(5) 0.1709(13) 0.751(10) 1.000 Uiso 0.015 4
O2 O 0.83(3) 0.1948(17) 0.914(15) 1.000 Uiso 0.015 4
O3 O 1.169(29) 0.288(7) 0.967(12) 1.000 Uiso 0.015 4
O4 O 0.74(3) 0.307(7) 1.030(9) 1.000 Uiso 0.015 4
N1 N 0.48(4) 0.2532(10) 0.652(5) 1.000 Uiso 0.015 4
N2 N 0.69(4) 0.3352(17) 0.763(12) 1.000 Uiso 0.015 4
N3 N 0.259(8) 0.1205(11) 0.5417(23) 1.000 Uiso 0.015 4
C1 C 0.679(27) 0.2008(15) 0.816(12) 1.000 Uiso 0.015 4
C2 C 0.65(4) 0.2510(11) 0.761(7) 1.000 Uiso 0.015 4
C3 C 0.42(3) 0.2959(17) 0.597(12) 1.000 Uiso 0.015 4
C4 C 0.51(4) 0.3370(25) 0.657(14) 1.000 Uiso 0.015 4
C5 C 0.745(22) 0.2923(15) 0.822(8) 1.000 Uiso 0.015 4
C6 C 0.891(28) 0.2925(26) 0.952(8) 1.000 Uiso 0.015 4
C7 C 0.087(5) 0.1009(12) 0.6251(31) 1.000 Uiso 0.015 4
C8 C 0.300(13) 0.0957(14) 0.4335(21) 1.000 Uiso 0.015 4
C9 C 0.190(22) 0.0484(17) 0.4154(25) 1.000 Uiso 0.015 4
C10 C -0.026(3) 0.0537(11) 0.6064(31) 1.000 Uiso 0.015 4
C11 C 0.035(10) 0.0272(14) 0.5048(20) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375



_pd_proc_ls_prof_R_factor        0.12132
_pd_proc_ls_prof_wR_factor       0.18037
_gsas_proc_ls_prof_R_B_factor    0.20233
_gsas_proc_ls_prof_wR_B_factor   0.28564
_pd_proc_ls_prof_wR_expected     0.01053
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    9038.241, -18126.538, -28932.614, 227087.455, 37142.740, 
    -1.208546785e6, 133248.967, 3.253110705e6, -404785.046, -4.658444053e6, 
    377088.039, 3.378059456e6, -116004.199, -976014.417, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 

_diffrn_ambient_temperature  300
_diffrn_ambient_pressure  100

# STRUCTURE FACTOR TABLE
loop_
   _refln_index_h
   _refln_index_k
   _refln_index_l
   _refln_F_squared_meas
   _refln_F_squared_calc
   _refln_phase_calc
   _refln_d_spacing
   _gsas_i100_meas
  0    2    0    62465.6636 62687.7219 180.0   14.15354 100.00 
  0    1    1    15190.8395 23320.5179 -180.0  10.32642 25.89  
  0    2    1    5246.8868  1578.7505  0.0     8.72980  6.39   
  0    3    1    24779.6492 6932.9089  -0.0    7.18668  20.44  
  0    4    0    5703.9222  1894.7212  0.0     7.07677  2.28   
  0    4    1    2024.9759  1333.4001  -180.0  5.96576  1.15   
  0    0    2    23692.0760 10247.5808 -0.0    5.54536  5.81   
  0    1    2    17653.5473 7898.5388  180.0   5.44192  8.33   
  0    2    2    8.4978     12.7762    180.0   5.16321  0.00   
  0    5    1    15767.9686 5619.2703  -180.0  5.04244  6.39   
  0    3    2    33.8127    66.3701    -0.0    4.78085  0.01   
  1    0    0    22599.3345 8835.6106  180.0   4.67699  3.93   
  0    6    0    15088.3290 8804.5919  0.0     4.71785  2.67   
  1    1    0    1418.2297  244.9163   180.0   4.61443  0.48   
  1    2    0    49592.3561 21200.7110 -0.0    4.44081  15.55  
  1    1    -1   4034.5702  1450.8086  180.0   4.49520  1.30   
  0    4    2    561.4526   261.6004   0.0     4.36490  0.17   
  0    6    1    2611.5013  968.4814   -0.0    4.34138  0.78   
  1    2    -1   25022.5385 8575.5811  0.0     4.33424  7.47   
  1    3    0    7767.7990  4809.2841  -180.0  4.19046  2.17   
  1    1    1    1370.0182  894.7053   180.0   4.05890  0.36   
  1    3    -1   48.8422    26.4229    -180.0  4.10056  0.01   
  1    2    1    21849.4462 9335.6565  -0.0    3.93923  5.38   
  0    5    2    3809.4561  1426.7476  0.0     3.96156  0.95   
  1    4    0    365.7477   149.8168   0.0     3.90185  0.09   
  1    3    1    20510.0966 8580.3348  -180.0  3.76134  4.60   
  1    4    -1   11080.0065 6542.9544  -180.0  3.82897  2.58   
  1    0    -2   62290.3330 28801.3000 0.0     3.86264  7.37   
  0    7    1    14273.6507 7474.8626  -0.0    3.79920  3.27   
  1    1    -2   71861.3533 42543.7042 180.0   3.82717  16.70  
  1    2    -2   48392.2380 15618.3833 180.0   3.72636  10.65  
  0    1    3    9293.9119  1119.1525  180.0   3.66578  1.98   
  1    5    0    115.1427   21.7574    180.0   3.60573  0.02   
  1    4    1    1464.0284  468.1167   0.0     3.54844  0.29   
  0    6    2    590.9524   150.3661   -0.0    3.59334  0.12   
  0    2    3    15144.9727 5285.9735  0.0     3.57690  3.07   
  1    5    -1   80.2733    25.5753    -0.0    3.54797  0.02   
  0    8    0    115851.3579 36122.7689 180.0   3.53839  11.49  
  1    3    -2   27984.1990 9991.1527  -0.0    3.57471  5.67   
  0    3    3    1784.6267  3646.7464  -0.0    3.44214  0.33   
  1    0    2    2304.2519  1342.0256  -180.0  3.34364  0.20   
  1    1    2    7.6121     3.7635     0.0     3.32055  0.00   
  1    5    1    2219.6742  1104.8883  -0.0    3.32135  0.39   
  0    8    1    62.0413    52.2434    180.0   3.37098  0.01   
  1    4    -2   834.7761   1149.4820  -0.0    3.39047  0.15   
  1    6    0    9433.9120  4701.2912  -180.0  3.32148  1.65   
  1    2    2    31143.1202 7911.7291  -0.0    3.25407  5.21   
  1    6    -1   11744.3634 3813.4943  -0.0    3.27617  1.99   
  0    4    3    26554.5929 8687.3307  -180.0  3.27673  4.51   
  0    7    2    4959.8108  1435.8331  -180.0  3.26737  0.84   
  1    3    2    13192.9779 6569.9621  -180.0  3.15161  2.07   
  1    5    -2   3091.9141  981.3667   0.0     3.19074  0.50   
  1    6    1    4.5730     7.0321     180.0   3.09524  0.00   
  0    5    3    3022.0415  4635.4955  180.0   3.09540  0.46   
  1    4    2    619.8780   524.8145   0.0     3.02318  0.09   
  1    7    0    150.5996   259.5066   -0.0    3.05899  0.02   
  1    1    -3   332.1195   395.6918   -0.0    3.11112  0.05   
  0    9    1    243.5180   216.5937   -180.0  3.02591  0.04   
  1    7    -1   155.5194   132.3861   180.0   3.02349  0.02   
  1    2    -3   63.0302    105.8015   -0.0    3.05623  0.01   
  0    8    2    11564.4149 5718.3547  180.0   2.98288  1.62   
  1    6    -2   7557.7387  3846.0087  0.0     2.98871  1.06   
  1    5    2    369.1414   211.2981   -180.0  2.87902  0.05   
  1    3    -3   166.7638   76.3525    0.0     2.97088  0.02   
  1    7    1    454.9891   259.3150   0.0     2.87953  0.06   
  0    6    3    1997.5101  2324.3245  -0.0    2.90993  0.27   
  1    8    0    2638.7963  1718.7909  0.0     2.82181  0.33   
  0    10   0    32359.0667 18926.7423 -0.0    2.83071  2.04   
  1    4    -3   2632.3234  2012.5278  180.0   2.86257  0.34   
  1    8    -1   236.9558   235.0845   180.0   2.79387  0.03   
  1    7    -2   6359.0029  6365.5947  -180.0  2.79317  0.78   
  1    6    2    1603.9632  2085.4322  -180.0  2.72799  0.19   
  0    0    4    441.0820   578.0689   180.0   2.77268  0.03   
  1    1    3    30.9298    21.6834    0.0     2.70222  0.00   
  0    1    4    4311.9268  5606.4086  180.0   2.75948  0.52   
  0    10   1    2014.8885  2148.9051  -180.0  2.74278  0.24   
  0    9    2    678.6889   776.4995   0.0     2.73582  0.08   
  0    7    3    268.9229   347.2252   -0.0    2.72854  0.03   
  1    2    3    17.9269    27.9820    -0.0    2.66603  0.00   
  0    2    4    12.2318    15.9938    -180.0  2.72096  0.00   
  1    8    1    567.1025   706.2501   180.0   2.67910  0.06   
  1    5    -3   1327.5190  1448.4532  180.0   2.73929  0.16   
  1    3    3    6129.0282  3545.6773  -180.0  2.60880  0.65   
  0    3    4    980.5039   1369.3026  -0.0    2.66021  0.11   
  1    9    0    880.3435   501.7132   -0.0    2.60995  0.09   
  1    7    2    2062.5239  2156.9327  -0.0    2.57686  0.21   
  1    8    -2   4342.8479  2501.3295  180.0   2.60913  0.46   
  1    9    -1   192.7605   162.3132   -180.0  2.58780  0.02   
  1    4    3    6753.7401  3698.0249  0.0     2.53454  0.68   
  1    6    -3   1395.5216  813.5822   -0.0    2.60824  0.15   
  0    4    4    2.6747     2.5649     0.0     2.58160  0.00   
  0    8    3    66.9343    58.4264    0.0     2.55622  0.01   
  0    10   2    27455.0584 14909.4746 -0.0    2.52122  2.73   
  1    9    1    1048.3166  807.1617   -180.0  2.49581  0.10   
  0    11   1    3467.1692  2108.7051  -180.0  2.50678  0.34   
  1    0    -4   2220.4885  1770.1883  0.0     2.55345  0.11   
  1    1    -4   729.9100   442.7147   180.0   2.54313  0.07   
  1    5    3    40.1942    23.8799    -0.0    2.44778  0.00   
  0    5    4    2770.0436  2450.4943  0.0     2.49009  0.27   
  1    2    -4   6164.6581  3516.8315  180.0   2.51289  0.61   
  1    8    2    8483.0373  5280.7751  0.0     2.43024  0.78   
  1    7    -3   66.5953    58.3063    -180.0  2.47522  0.01   
  1    10   0    269.5877   160.8249   180.0   2.42169  0.02   
  1    9    -2   5453.8377  3412.7351  -0.0    2.43894  0.51   
  1    3    -4   1388.1351  868.4131   -0.0    2.46480  0.13   
  1    10   -1   2361.3342  1524.3549  -180.0  2.40396  0.21   
  0    9    3    384.0731   322.8139   -180.0  2.39556  0.03   
  1    6    3    2317.6237  1985.9361  180.0   2.35292  0.20   
  0    6    4    559.6524   551.2312   -0.0    2.39043  0.05   
  2    0    0    1395.0574  1618.6445  180.0   2.33849  0.06   
  2    1    0    3496.5154  4525.0733  -0.0    2.33055  0.30   
  2    1    -1   1307.2916  1177.0814  -0.0    2.35030  0.11   
  0    12   0    5040.8286  4096.7862  180.0   2.35892  0.22   
  1    4    -4   332.3782   227.0447   -0.0    2.40188  0.03   
  1    10   1    203.5595   265.0501   -0.0    2.32968  0.02   
  2    2    0    1678.5467  1435.4161  0.0     2.30721  0.14   
  2    2    -1   2289.1643  2999.5597  -180.0  2.32637  0.19   
  0    11   2    20.3118    25.2269    0.0     2.33427  0.00   
  1    8    -3   195.0156   200.3102   180.0   2.34443  0.02   
  1    9    2    1363.5678  1045.5010  180.0   2.29095  0.11   
  0    12   1    7110.2644  6090.4152  -0.0    2.30731  0.59   
  2    3    0    2564.9285  1690.2794  180.0   2.26982  0.21   
  2    3    -1   9383.6739  7011.3711  180.0   2.28806  0.77   
  1    5    -4   30.2700    39.7046    0.0     2.32765  0.00   
  1    7    3    224.7122   120.4247   0.0     2.25388  0.02   
  1    0    4    33.7280    17.3880    180.0   2.24612  0.00   
  0    7    4    8938.1805  6594.8014  -180.0  2.28678  0.73   
  1    1    4    25978.7559 15037.3318 -0.0    2.23908  2.03   
  1    10   -2   2502.6475  1783.5273  -0.0    2.28323  0.20   
  2    0    -2   24186.7762 16443.4253 -180.0  2.27649  0.98   
  1    11   0    4797.3462  2597.7918  180.0   2.25462  0.38   
  2    1    1    13.8596    18.7730    -0.0    2.21701  0.00   
  2    1    -2   29712.2340 19499.6381 -0.0    2.26916  2.38   
  1    2    4    4.8305     6.2475     -180.0  2.21836  0.00   
  2    4    0    52.4198    62.5132    -0.0    2.22040  0.00   
  2    4    -1   3586.2434  2169.9184  0.0     2.23746  0.28   
  0    10   3    7954.6927  4079.9192  -180.0  2.24752  0.63   
  2    2    1    290.6309   383.9590   -180.0  2.19689  0.02   
  2    2    -2   16228.8749 8322.8281  -0.0    2.24760  1.28   
  1    11   -1   4093.6484  2300.3673  0.0     2.24029  0.32   
  1    3    4    3197.5798  3119.6291  180.0   2.18506  0.24   
  1    6    -4   7882.6049  4076.6192  0.0     2.24564  0.62   
  2    3    1    650.6980   587.4884   180.0   2.16454  0.05   
  2    3    -2   932.9275   1393.2038  180.0   2.21299  0.07   
  0    1    5    491.4542   750.6366   0.0     2.21137  0.04   
  1    9    -3   153.3878   196.3112   180.0   2.21864  0.01   
  1    11   1    9773.4832  8941.3666  0.0     2.17981  0.72   
  2    5    0    923.9843   837.2323   -180.0  2.16137  0.07   
  2    5    -1   3966.2314  3558.7753  -0.0    2.17709  0.29   
  1    10   2    16282.7434 14735.6603 180.0   2.16045  1.18   
  1    8    3    17.0139    14.4010    -0.0    2.15379  0.00   
  0    2    5    1851.9906  2065.7644  0.0     2.19140  0.14   
  0    8    4    1543.4614  1452.0197  0.0     2.18245  0.11   
  0    12   2    13516.8083 12007.0065 180.0   2.17069  0.99   
  1    4    4    3160.9189  2026.0056  0.0     2.14087  0.22   
  2    4    1    3690.4049  5049.5868  0.0     2.12156  0.26   
  2    4    -2   34.1865    30.6413    180.0   2.16712  0.00   
  0    3    5    677.1295   610.4823   -180.0  2.15928  0.05   
  0    13   1    20083.3089 13219.4156 -0.0    2.13668  1.42   
  1    11   -2   1744.9989  1124.8585  180.0   2.14161  0.12   
  1    7    -4   1047.2763  943.1903   180.0   2.15905  0.08   
  2    6    0    40.7711    63.4581    180.0   2.09523  0.00   
  2    6    -1   511.8042   909.2455   180.0   2.10954  0.04   
  1    5    4    558.1638   954.1712   -180.0  2.08780  0.04   
  1    12   0    2813.0609  4844.3875  -180.0  2.10619  0.19   
  0    11   3    13.0374    23.2499    -180.0  2.11206  0.00   
  2    5    1    839.4685   1126.1340  -180.0  2.06988  0.06   
  0    4    5    3848.0385  6421.0134  180.0   2.11661  0.27   
  2    5    -2   0.9236     1.6467     -180.0  2.11213  0.00   
  2    0    2    2322.7020  1254.1200  0.0     2.05064  0.08   
  1    12   -1   6096.9632  9508.6501  -0.0    2.09450  0.41   
  2    1    2    2156.1162  1115.6621  -0.0    2.04528  0.14   
  2    1    -3   832.2367   1450.6776  0.0     2.11455  0.06   
  1    1    -5   332.8326   456.4953   -180.0  2.12151  0.02   
  1    10   -3   99.3029    157.6017   -0.0    2.09949  0.01   
  1    9    3    354.8674   215.6600   -180.0  2.05504  0.02   
  2    2    2    1390.7762  823.0482   180.0   2.02945  0.09   
  2    2    -3   660.7263   1030.9414  0.0     2.09707  0.05   
  0    9    4    3209.3819  6012.4652  -0.0    2.07989  0.22   
  1    2    -5   5.4553     9.1216     -180.0  2.10386  0.00   
  1    12   1    1996.0982  1033.5025  0.0     2.04482  0.13   
  1    11   2    68.0764    36.6357    -0.0    2.03932  0.00   
  0    5    5    34.3059    35.2231    -0.0    2.06528  0.00   
  1    6    4    2026.2723  1215.8079  -180.0  2.02801  0.13   
  2    3    2    723.5731   904.3919   180.0   2.00386  0.04   
  2    3    -3   6703.1414  8502.0851  -180.0  2.06888  0.44   
  2    7    0    7961.5100  5013.3650  0.0     2.02438  0.50   
  2    7    -1   1145.5195  629.8616   180.0   2.03728  0.07   
  2    6    1    504.2578   493.2221   180.0   2.01157  0.03   
  2    6    -2   5607.7331  3009.1508  -180.0  2.05028  0.37   
  1    8    -4   778.9226   1085.9822  -180.0  2.07060  0.05   
  1    3    -5   2794.7264  4802.7271  0.0     2.07540  0.19   
  0    13   2    3614.1557  2197.3697  -180.0  2.02681  0.23   
  0    14   0    13402.0482 8881.5457  -180.0  2.02193  0.42   
  2    4    2    1648.3649  2816.9613  -0.0    1.96962  0.10   
  2    4    -3   12619.1975 7351.5040  -180.0  2.03125  0.81   
  1    12   -2   57.4247    52.4198    180.0   2.01319  0.00   
  1    4    -5   35.5501    19.5187    0.0     2.03742  0.00   
  0    6    5    387.7384   444.1543   -0.0    2.00735  0.02   
  0    14   1    2740.4907  4082.3736  180.0   1.98915  0.17   
  0    12   3    6499.3753  9775.9109  0.0     1.98859  0.40   
  1    7    4    4220.4881  8832.9982  0.0     1.96356  0.25   
  1    13   0    31.3214    51.8475    -180.0  1.97401  0.00   
  2    7    1    2.2781     9.2017     -180.0  1.94863  0.00   
  1    10   3    507.0662   1343.7917  0.0     1.95928  0.03   
  2    7    -2   1585.5308  2567.7519  0.0     1.98375  0.10   
  0    10   4    496.5300   823.3343   180.0   1.98078  0.03   
  1    11   -3   719.2599   1096.2599  180.0   1.98782  0.04   
  2    8    0    320.6886   1237.0961  0.0     1.95093  0.02   
  2    8    -1   93.9001    207.8388   -180.0  1.96247  0.01   
  2    5    2    2163.3870  3698.5595  -180.0  1.92806  0.12   
  2    5    -3   4757.9937  7499.9007  -0.0    1.98576  0.29   
  1    13   -1   609.0338   1226.1456  -180.0  1.96437  0.04   
  1    9    -4   1912.4487  3138.8518  -0.0    1.98240  0.12   
  1    5    -5   3820.1692  5475.1501  180.0   1.99152  0.23   
_reflns_number_total  215
_reflns_limit_h_min  1
_reflns_limit_h_max  1
_reflns_limit_k_min  5
_reflns_limit_k_max  5
_reflns_limit_l_min  -5
_reflns_limit_l_max  -5
_reflns_d_resolution_low    14.154
_reflns_d_resolution_high   1.928

# POWDER DATA TABLE
_pd_meas_2theta_range_min  1.00000
_pd_meas_2theta_range_max  21.99160
_pd_meas_2theta_range_inc  0.00791
_pd_proc_2theta_range_min  0.99926
_pd_proc_2theta_range_max  21.99086
_pd_proc_2theta_range_inc  0.00791
_pd_proc_number_of_points  2500

loop_
   _pd_meas_intensity_total
   _pd_calc_intensity_total
   _pd_proc_intensity_bkg_calc
   _pd_proc_ls_weight
  9978.4       9691.51      9670.3089   0.0001002166 
  9797.19      9617.0189    9595.6468   0.00010207 
  9622.26      9544.1698    9522.6247   0.0001039257 
  9579.23      9472.9297    9451.2094   0.0001043926 
  9449.06      9403.2661    9381.3684   0.0001058306 
  9169.22      9335.1473    9313.0699   0.0001090606 
  9514.36      9268.5416    9246.2823   0.0001051042 
  9158.59      9203.4185    9180.9748   0.0001091872 
  9048.97      9139.7474    9117.1172   0.0001105098 
  9150.4       9077.4988    9054.6795   0.0001092849 
  8841.62      9016.6432    8993.6325   0.0001131014 
  8974.61      8957.1521    8933.9473   0.0001114255 
  8964.87      8898.997     8875.5957   0.0001115465 
  8704.71      8842.1502    8818.5499   0.0001148802 
  8730.18      8786.5846    8762.7825   0.0001145453 
  8570.64      8732.2732    8708.2667   0.0001166775 
  8544.39      8679.1897    8654.9762   0.0001170358 
  8674.47      8627.3084    8602.8849   0.0001152809 
  8357.9       8576.6037    8551.9676   0.0001196472 
  8459.17      8527.0508    8502.1991   0.0001182148 
  8459.98      8478.6252    8453.555    0.0001182037 
  8178.13      8431.3027    8406.0111   0.0001222774 
  8250.6       8385.0599    8359.5438   0.0001212033 
  8278.51      8339.8735    8314.1297   0.0001207947 
  8070.35      8295.7206    8269.7461   0.0001239104 
  8219.96      8252.5791    8226.3706   0.0001216551 
  7962.59      8210.4268    8183.9812   0.0001255874 
  7999.6       8169.2424    8142.5562   0.0001250062 
  8014.21      8129.0046    8102.0744   0.0001247784 
  7913.54      8089.6927    8062.5151   0.0001263656 
  7855.42      8051.2863    8023.8578   0.0001273007 
  7862.46      8013.7654    7986.0824   0.0001271867 
  7711.11      7977.1105    7949.1693   0.0001296831 
  7801.97      7941.3023    7913.0991   0.0001281729 
  7668.49      7906.3219    7877.853    0.0001304038 
  7643.32      7872.1824    7843.4123   0.0001308331 
  7702.62      7838.8026    7809.7587   0.0001298259 
  7615.73      7806.1961    7776.8745   0.0001313073 
  7609.11      7774.3454    7744.7419   0.0001314215 
  7621.88      7743.2335    7713.344    0.0001312012 
  7483.32      7712.8436    7682.6636   0.0001336305 
  7507.29      7683.1591    7652.6844   0.0001332039 
  7518.4       7654.1639    7623.3899   0.000133007 
  7415.99      7625.8422    7594.7645   0.0001348439 
  7445.79      7598.1786    7566.7923   0.0001343041 
  7394.29      7571.1577    7539.4581   0.0001352394 
  7313.35      7544.7646    7512.747    0.0001367363 
  7362.5       7518.9849    7486.6442   0.0001358235 
  7311.91      7493.8041    7461.1352   0.0001367632 
  7220.51      7469.2082    7436.2061   0.0001384943 
  7369.63      7445.1836    7411.8428   0.0001356919 
  7145.74      7421.7168    7388.032    0.0001399434 
  7202.96      7398.7945    7364.7602   0.0001388317 
  7182.59      7376.404     7342.0144   0.0001392254 
  7151.37      7354.5325    7319.782    0.0001398336 
  7188.12      7333.8182    7298.7008   0.0001391184 
  7167.69      7312.9516    7277.4614   0.000139515 
  7099         7292.5679    7256.6986   0.0001408648 
  7167.07      7272.6553    7236.4006   0.0001395269 
  6982.67      7253.2025    7216.5561   0.0001432116 
  7082.35      7234.1986    7197.1537   0.0001411961 
  7045.55      7215.6325    7178.1825   0.0001419335 
  7004.62      7197.4936    7159.6316   0.0001427629 
  7030.15      7179.7716    7141.4905   0.0001422444 
  6932.74      7162.4563    7123.7489   0.000144243 
  6893.93      7145.5379    7106.3966   0.0001450551 
  7005.27      7129.0064    7089.4239   0.0001427496 
  6908.43      7112.8526    7072.821    0.0001447506 
  6929.44      7097.067     7056.5784   0.0001443117 
  6970.71      7081.7435    7040.6869   0.0001434573 
  6810.1       7066.6678    7025.1375   0.0001468408 
  6871.65      7051.9339    7009.9213   0.0001455255 
  6892.28      7037.5333    6995.0296   0.0001450901 
  6813.49      7023.4577    6980.454    0.0001467675 
  6831.47      7009.6991    6966.1862   0.0001463814 
  6873.67      6996.2496    6952.2182   0.0001454827 
  6715.04      6983.1016    6938.5419   0.0001489196 
  6825.71      6970.2476    6925.1498   0.0001465051 
  6757.58      6957.8321    6912.0341   0.000147982 
  6710.71      6945.5448    6899.1877   0.0001490156 
  6784.75      6933.5302    6886.6032   0.0001473893 
  6721.32      6921.7814    6874.2737   0.0001487805 
  6707.62      6910.292     6862.1922   0.0001490844 
  6737.02      6899.0555    6850.3521   0.0001484338 
  6682.56      6888.0657    6838.7468   0.0001496433 
  6768.32      6877.3165    6827.3699   0.0001477472 
  6659.53      6866.802     6816.2152   0.0001501609 
  6646.77      6856.5163    6805.2766   0.0001504491 
  6713.54      6846.454     6794.5481   0.0001489527 
  6594.68      6836.6097    6784.0239   0.0001516371 
  6653.49      6826.9779    6773.6984   0.0001502972 
  6647.67      6817.5536    6763.566    0.0001504288 
  6563.32      6808.3319    6753.6214   0.000152362 
  6643.17      6799.3078    6743.8594   0.0001505307 
  6644.18      6790.4768    6734.2747   0.0001505078 
  6524.72      6781.8342    6724.8625   0.0001532631 
  6649.9       6773.3757    6715.6178   0.0001503783 
  6573.75      6765.097     6706.5359   0.00015212 
  6556.91      6756.994     6697.6123   0.0001525107 
  6597.02      6749.0628    6688.8423   0.0001515837 
  6556.13      6741.2994    6680.2217   0.0001525291 
  6541.82      6733.7002    6671.7461   0.0001528627 
  6603.95      6726.2617    6663.4114   0.0001514245 
  6504.47      6718.9804    6655.2136   0.0001537404 
  6520.35      6711.8529    6647.1488   0.0001533659 
  6521         6704.8763    6639.213    0.0001533507 
  6521.03      6698.0473    6631.4026   0.00015335 
  6541.28      6691.3629    6623.714    0.0001528752 
  6501.85      6684.8205    6616.1436   0.0001538026 
  6474.01      6678.4174    6608.688    0.0001544639 
  6535.32      6672.1511    6601.3439   0.0001530148 
  6466.96      6666.0191    6594.1079   0.0001546322 
  6484.19      6660.0193    6586.9771   0.0001542211 
  6512.42      6654.1494    6579.9483   0.000153553 
  6400.75      6648.4073    6573.0186   0.0001562316 
  6477.21      6642.7912    6566.1851   0.0001543875 
  6447.78      6637.2994    6559.4449   0.0001550924 
  6429.86      6631.9301    6552.7953   0.0001555244 
  6491.8       6626.7727    6546.2338   0.0001540405 
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  4321.73      4653.1338    4182.8498   0.0002313886 
  4274.3       4642.4594    4187.8853   0.0002339567 
  4235.91      4630.0872    4192.9076   0.0002360766 
  4196.7       4616.5581    4197.9096   0.0002382828 
  4176.7       4602.4132    4202.8839   0.0002394234 
  4139.67      4588.141     4207.8229   0.0002415657 
  4130.78      4574.1349    4212.7189   0.0002420854 
  4112.33      4560.709     4217.5637   0.0002431708 
  4090.33      4548.0698    4222.3489   0.000244479 
  4088.49      4536.3394    4227.0661   0.0002445891 
  4079.23      4525.5024    4231.7063   0.0002451447 
  4084.15      4515.6495    4236.2604   0.0002448494 
  4081.35      4506.6524    4240.7191   0.0002450165 
  4088.53      4498.4171    4245.0727   0.0002445868 
  4098.99      4490.8378    4249.3112   0.0002439622 
  4101.95      4483.8283    4253.4243   0.0002437862 
  4110.81      4477.3239    4257.4017   0.0002432611 
  4107.75      4471.2826    4261.2324   0.0002434425 
  4112.96      4465.6924    4264.9054   0.0002431336 
  4113.65      4460.5517    4268.4091   0.0002430934 
  4118.45      4455.8692    4271.732    0.0002428102 
  4122.23      4451.6551    4274.8618   0.0002425871 
  4113.34      4447.9083    4277.7863   0.0002431116 
  4114.93      4444.626     4280.4927   0.0002430177 
  4105.75      4441.7982    4282.9681   0.0002435611 
  4103.54      4439.4032    4285.1989   0.0002436919 
  4091.1       4437.4217    4287.1716   0.0002444331 
  4090.93      4435.8291    4288.872    0.000244443 
  4094         4434.5994    4290.2856   0.0002442597 
  4078.96      4433.6802    4291.3978   0.00024516 
  4095.17      4432.9246    4292.1933   0.0002441902 
  4077.73      4432.6285    4292.6567   0.0002452345 
  4087.54      4432.5881    4292.7719   0.0002446457 
  4080.16      4432.767     4292.5228   0.0002450879 
  4082.64      4433.1255    4291.8925   0.0002449391 
  4084.45      4433.6076    4290.864    0.000244831 
  4081.04      4434.1367    4289.4199   0.0002450357 
  4093.75      4434.6163    4287.5422   0.000244275 
  4087.98      4434.9134    4285.2125   0.0002446197 
  4103.69      4434.8563    4282.4121   0.0002436835 
  4106.26      4434.2396    4279.1219   0.0002435307 
  4111.94      4432.8178    4275.3222   0.0002431943 
  4132.5       4430.3287    4270.9929   0.0002419845 
  4126.9       4426.5091    4266.1135   0.0002423123 
  4149.31      4421.1284    4260.6631   0.0002410042 
  4153.73      4414.0212    4254.6201   0.0002407478 
  4172.36      4405.0782    4247.9627   0.0002396726 
  4182.55      4394.3779    4240.6684   0.0002390889 
  4190.16      4381.9949    4232.7144   0.0002386547 
  4211.41      4368.1001    4224.0772   0.00023745 
  4217.44      4352.8973    4214.733    0.0002371108 
  4236.78      4336.5892    4204.6573   0.0002360287 
  4234.06      4319.3628    4193.8253   0.0002361803 
  4262.36      4301.3635    4182.2115   0.0002346115 
  4259.09      4282.7012    4169.7898   0.000234792 
  4270.78      4263.447     4156.5339   0.0002341493 
  4284.67      4243.633     4142.4165   0.0002333901 
  4295.48      4223.2691    4127.4101   0.0002328029 
  4307.87      4202.3433    4111.4864   0.0002321337 
  4309.23      4180.8251    4094.6167   0.0002320602 
  4336.03      4158.6773    4076.7716   0.0002306253 
  4327.41      4135.8551    4057.9211   0.0002310848 
  4335.64      4112.3068    4038.0347   0.000230647 
  4348.64      4087.9808    4017.0813   0.0002299571 
  4340.63      4062.824     3995.0289   0.000230381 
  4349.41      4036.7808    3971.8454   0.0002299159 
  4335.51      4009.7984    3947.4974   0.0002306533 
  4341.92      3981.822     3921.9515   0         
  4333.84      0            0           0         
  4316.14      0            0           0         
  4306.2       0            0           0         
  4298.64      0            0           0         
  4292.14      0            0           0         
  4294.31      0            0           0         

       
#--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_CP2_CO2_pwd_4_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2017605'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_pd_proc_ls_profile_function     
; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    -24.518, 11.486, 2.807, 0.342, -0.523, 0.007, 
;
# Information for histogram 4: 10 atm CO2
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_4
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.721(4)
_cell_length_b                   28.074(4)
_cell_length_c                   11.108(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.66(4)
_cell_angle_gamma                90
_cell_volume                     1459.2(6)
_cell_angle_dihedral             110.14(1)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.359(11) 0.1895(13) 0.582(4) 1.000 Uiso 0.004 4
O1 O 0.54(3) 0.1709(18) 0.751(7) 1.000 Uiso 0.015 4
O2 O 0.823(26) 0.1949(18) 0.915(11) 1.000 Uiso 0.015 4
O3 O 1.171(20) 0.284(5) 0.965(8) 1.000 Uiso 0.015 4
O4 O 0.765(23) 0.311(5) 1.030(6) 1.000 Uiso 0.015 4
N1 N 0.475(23) 0.2531(10) 0.652(8) 1.000 Uiso 0.015 4
N2 N 0.692(25) 0.3352(18) 0.763(8) 1.000 Uiso 0.015 4
N3 N 0.259(17) 0.1205(12) 0.542(6) 1.000 Uiso 0.015 4
C1 C 0.674(20) 0.2008(13) 0.817(10) 1.000 Uiso 0.015 4
C2 C 0.644(27) 0.2510(12) 0.762(8) 1.000 Uiso 0.015 4
C3 C 0.41(3) 0.2958(16) 0.597(8) 1.000 Uiso 0.015 4
C4 C 0.516(32) 0.3369(19) 0.656(10) 1.000 Uiso 0.015 4
C5 C 0.745(15) 0.2923(18) 0.822(6) 1.000 Uiso 0.015 4
C6 C 0.897(18) 0.2929(23) 0.952(5) 1.000 Uiso 0.015 4
C7 C 0.087(28) 0.1009(20) 0.625(8) 1.000 Uiso 0.015 4
C8 C 0.300(13) 0.0958(13) 0.434(6) 1.000 Uiso 0.015 4
C9 C 0.190(30) 0.0484(17) 0.4155(25) 1.000 Uiso 0.015 4
C10 C -0.026(9) 0.0538(14) 0.607(5) 1.000 Uiso 0.015 4
C11 C 0.035(18) 0.0272(16) 0.5049(29) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375


_pd_proc_ls_prof_R_factor        0.10792
_pd_proc_ls_prof_wR_factor       0.16160
_gsas_proc_ls_prof_R_B_factor    0.16531
_gsas_proc_ls_prof_wR_B_factor   0.25041
_pd_proc_ls_prof_wR_expected     0.01040
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    9683.294, -19026.951, -28468.955, 231265.132, -4770.890, 
    -1.181817568e6, 315627.125, 3.090921445e6, -729460.881, -4.349993248e6, 
    634214.875, 3.131420319e6, -189951.040, -905924.527, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         14.133
_reflns_d_resolution_high        1.930

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00791
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00791
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
9931.2 9774.8734 9753.5861 0.0001006928
9751.93 9680.8231 9659.3646 0.0001025437
9539.64 9588.9211 9567.2892 0.0001048257
9474.15 9499.1245 9477.3171 0.0001055502
9337.4 9411.3913 9389.4061 0.0001070962
9113.42 9325.6801 9303.5149 0.0001097284
9395.84 9241.9501 9219.6027 0.0001064302
9030.04 9160.1614 9137.6294 0.0001107415
8912.88 9080.2746 9057.5556 0.0001121973
9011.34 9002.251 8979.3426 0.0001109712
8639.44 8926.0525 8902.9523 0.0001157482
8805.86 8851.6418 8828.3473 0.0001135606
8750.64 8778.9821 8755.4908 0.0001142772
8478.68 8708.0373 8684.3466 0.0001179428
8495.17 8638.7718 8614.8791 0.0001177138
8359.27 8571.1508 8547.0535 0.0001196275
8301.79 8505.14 8480.8352 0.0001204561
8454.76 8440.7057 8416.1907 0.0001182765
8089.55 8377.8146 8353.0867 0.0001236163
8202.73 8316.4344 8291.4906 0.0001219107
8175.07 8256.533 8231.3704 0.0001223231
7911.15 8198.079 8172.6947 0.000126404
7956.15 8141.0416 8115.4325 0.0001256891
7971 8085.3904 8059.5534 0.0001254549
7749.06 8031.0957 8005.0276 0.0001290477
7865.45 7978.1282 7951.8259 0.0001271382
7636.52 7926.4592 7899.9194 0.0001309497
7663.54 7876.0605 7849.2799 0.0001304881
7673.62 7826.9044 7799.8796 0.0001303166
7589.7 7778.9638 7751.6913 0.0001317575
7521.26 7732.2118 7704.6881 0.0001329564
7536.67 7686.6224 7658.8439 0.0001326846
7346.47 7642.1697 7614.1328 0.00013612
7437.21 7598.8285 7570.5294 0.0001344589
7310.19 7556.5741 7528.009 0.0001367952
7283.63 7515.382 7486.5471 0.0001372941
7309.85 7475.2284 7446.1197 0.0001368016
7235.45 7436.09 7406.7033 0.0001382082
7187.17 7397.9436 7368.275 0.0001391368
7212.3 7360.7667 7330.8119 0.0001386519
7070.03 7324.5373 7294.292 0.000141442
7091.89 7289.2335 7258.6934 0.000141006
7098.46 7254.8342 7223.9947 0.0001408755
6975.09 7221.3183 7190.175 0.0001433673
7003.61 7188.6655 7157.2136 0.0001427834
6931.1 7156.8556 7125.0904 0.0001442773
6882.41 7125.8689 7093.7856 0.0001452979
6915.05 7095.6863 7063.2799 0.000144612
6859.75 7066.2886 7033.554 0.0001457779
6761.09 7037.6573 7004.5895 0.000147905
6906.07 7009.7744 6976.3679 0.0001448004
6711.26 6982.6219 6948.8714 0.0001490032
6752.12 6956.1823 6922.0824 0.0001481016
6716 6930.4387 6895.9836 0.0001488982
6706.29 6905.4081 6870.5581 0.0001491139
6738.94 6881.6341 6846.4172 0.0001483915
6691.31 6857.8823 6822.2926 0.0001494477
6597.68 6834.7614 6798.7927 0.0001515684
6666.16 6812.2559 6775.9019 0.0001500112
6533.72 6790.3507 6753.605 0.0001530519
6600.37 6769.031 6731.887 0.0001515065
6562.75 6748.2824 6710.7332 0.0001523752
6528.99 6728.0906 6690.1295 0.0001531633
6541.03 6708.4417 6670.0617 0.0001528809
6476.51 6689.3222 6650.516 0.000154404
6393.32 6670.7188 6631.4791 0.000156413
6531.76 6652.6185 6612.9377 0.0001530981
6444.14 6635.0086 6594.879 0.0001551797
6432.4 6617.8767 6577.2904 0.0001554628
6480.75 6601.2105 6560.1594 0.0001543031
6348.58 6584.9983 6543.474 0.0001575154
6400.48 6569.2283 6527.2224 0.0001562383
6432.21 6553.8893 6511.393 0.0001554674
6335.08 6538.97 6495.9745 0.0001578513
6341.81 6524.4598 6480.9559 0.0001576836
6377.9 6510.3479 6466.3262 0.0001567912
6241.02 6496.624 6452.0749 0.0001602303
6345.13 6483.2781 6438.1918 0.0001576009
6253.75 6470.3002 6424.6665 0.0001599043
6281.3 6457.6808 6411.4893 0.0001592025
6294.16 6445.4104 6398.6506 0.0001588772
6233.67 6433.4798 6386.1407 0.0001604191
6208.97 6421.8802 6373.9506 0.0001610574
6258.99 6410.6027 6362.0712 0.0001597701
6197.23 6399.6389 6350.4936 0.0001613624
6265.8 6388.9806 6339.2093 0.0001595966
6186.82 6378.6195 6328.2099 0.0001616341
6171.54 6368.5479 6317.4872 0.0001620339
6224.37 6358.758 6307.0331 0.0001606587
6139.8 6349.3517 6296.8398 0.0001628717
6169.31 6340.1036 6286.8997 0.0001620929
6180.2 6331.1154 6277.2054 0.0001618073
6089.71 6322.3804 6267.7496 0.0001642114
6156.63 6313.8919 6258.5251 0.0001624265
6136.22 6305.6433 6249.525 0.0001629669
6049.79 6297.6284 6240.7427 0.000165295
6168.01 6289.841 6232.1715 0.0001621268
6091.1 6282.2752 6223.8051 0.000164174
6082.84 6274.9253 6215.637 0.0001643967
6107.6 6267.9502 6207.6614 0.0001637306
6076.86 6261.0159 6199.8721 0.0001645587
6060.91 6254.2812 6192.2635 0.0001649919
6122.45 6247.7411 6184.8299 0.0001633332
6019.75 6241.3907 6177.5657 0.0001661196
6068.35 6235.2252 6170.4657 0.0001647895
6057.74 6229.2401 6163.5247 0.000165078
6028.44 6223.431 6156.7375 0.0001658805
6089.48 6217.7936 6150.0992 0.0001642177
5999.88 6212.324 6143.6051 0.00016667
5998.97 6207.0182 6137.2505 0.0001666954
6056.07 6201.8723 6131.0307 0.0001651238
5957.21 6196.8829 6124.9415 0.0001678637
6009.59 6192.0465 6118.9785 0.0001664005
6029.13 6187.3598 6113.1375 0.0001658613
5936.36 6182.8197 6107.4145 0.0001684533
6005.12 6178.4232 6101.8056 0.0001665246
5957.06 6174.1675 6096.3068 0.000167868
5969.92 6170.0499 6090.9146 0.0001675067
6012.73 6166.0679 6085.6252 0.0001663138
5955.09 6162.2192 6080.4352 0.0001679237
5961 6158.5016 6075.3412 0.0001677571
5979.47 6154.913 6070.3399 0.000167239
5900.87 6151.4515 6065.4281 0.0001694666
5976.36 6148.1155 6060.6026 0.000167326
5977.99 6144.9033 6055.8606 0.0001672801
5907.86 6141.8135 6051.199 0.000169266
5925.56 6138.8452 6046.6151 0.0001687602
5935.81 6135.9967 6042.1061 0.000168469
5911.77 6133.2674 6037.6693 0.0001691542
5967.95 6130.6566 6033.3023 0.0001675618
5947.33 6128.1636 6029.0025 0.0001681424
5929.51 6125.7881 6024.7676 0.0001686481
5954.71 6123.5298 6020.5952 0.0001679341
5898.18 6121.3887 6016.4831 0.0001695439
5930.47 6119.365 6012.4292 0.0001686205
5952.91 6117.459 6008.4313 0.0001679851
5922.06 6115.6712 6004.4874 0.0001688603
5936.44 6114.0025 6000.5956 0.0001684511
5905.61 6112.4537 5996.7541 0.0001693304
5884.28 6111.1241 5992.9609 0.0001699446
5946.68 6109.8193 5989.2145 0.0001681611
5890.74 6108.6387 5985.513 0.0001697582
5883.89 6107.5842 5981.8549 0.0001699557
5922.68 6106.658 5978.2387 0.0001688427
5877 6105.8625 5974.6628 0.0001701548
5927.39 6105.2003 5971.1258 0.0001687081
5937.2 6104.6747 5967.6263 0.0001684297
5881.96 6104.2887 5964.163 0.0001700111
5922.05 6104.0461 5960.7347 0.0001688603
5870.7 6103.9509 5957.34 0.0001703374
5917.32 6104.0075 5953.9779 0.0001689955
5902.2 6104.2206 5950.6473 0.0001694282
5890.9 6104.5954 5947.347 0.0001697533
5904.42 6105.1377 5944.0761 0.0001693648
5908.88 6105.8534 5940.8335 0.000169237
5888.46 6106.7492 5937.6184 0.0001698237
5924.73 6107.8322 5934.4298 0.0001687839
5900.29 6109.1101 5931.2669 0.0001694834
5908.62 6110.5913 5928.1289 0.000169244
5917.26 6112.285 5925.0151 0.0001689973
5902.62 6114.2007 5921.9246 0.0001694163
5912.4 6116.349 5918.8569 0.0001691362
5940.24 6118.7414 5915.8112 0.0001683436
5889.64 6121.3899 5912.787 0.0001697896
5936.38 6124.308 5909.7836 0.0001684529
5924.44 6127.5099 5906.8006 0.0001687923
5918.38 6131.0112 5903.8373 0.0001689652
5950.28 6134.8288 5900.8934 0.0001680591
5934.19 6138.9806 5897.9682 0.000168515
5946.73 6143.4864 5895.0615 0.0001681598
5952.43 6148.3687 5892.1728 0.0001679986
5935.92 6153.6485 5889.3018 0.000168466
5942.65 6159.3518 5886.448 0.000168275
5999.36 6165.506 5883.6112 0.0001666846
5934.9 6172.141 5880.7911 0.0001684948
6004.88 6182.1446 5880.8426 0.0001665315
5968.96 6189.8574 5878.0709 0.0001675336
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5488.83 5435.6399 4623.9222 0.0001821884
5539.47 5475.8806 4625.7126 0.0001805228
5585.14 5515.8394 4627.4498 0.0001790465
5636.6 5555.2716 4629.1331 0.0001774119
5690.21 5593.5776 4630.7618 0.0001757403
5746.23 5629.9896 4632.3352 0.0001740271
5791.85 5663.6044 4633.8529 0.0001726564
5826.64 5693.569 4635.314 0.0001716256
5851.47 5719.346 4636.7181 0.0001708972
5870.52 5740.9147 4638.0645 0.0001703427
5898.35 5758.8408 4639.3525 0.000169539
5941.81 5774.1509 4640.5817 0.0001682986
5981.86 5788.1194 4641.7514 0.000167172
6039.19 5801.9201 4642.861 0.0001655852
6092.05 5816.3519 4643.91 0.0001641483
6139.29 5831.6229 4644.8979 0.0001628854
6164.83 5847.3515 4645.824 0.0001622106
6172.6 5862.6515 4646.6879 0.0001620063
6169.21 5876.3857 4647.4891 0.0001620954
6143.05 5887.4882 4648.227 0.0001627856
6118.44 5895.2222 4648.9012 0.0001634406
6086.08 5899.2707 4649.5111 0.0001643095
6047.38 5899.6236 4650.0563 0.0001653609
6016.61 5896.3549 4650.5363 0.0001662066
5971.71 5889.3359 4650.9507 0.0001674564
5929.89 5878.1218 4651.299 0.0001686371
5872.35 5861.9834 4651.5809 0.0001702898
5813.68 5840.1865 4651.7958 0.0001720081
5729.31 5812.3017 4651.9435 0.0001745411
5644.39 5778.4839 4652.0235 0.0001771669
5552.13 5739.5477 4652.0355 0.0001801111
5469.58 5696.8594 4651.9791 0.0001828294
5389.46 5652.0946 4651.8539 0.0001855476
5334.56 5606.979 4651.6596 0.0001874567
5302.83 5563.0724 4651.396 0.0001885787
5284.68 5521.6772 4651.0627 0.0001892262
5298.58 5483.8258 4650.6594 0.0001887295
5343.77 5450.2737 4650.1859 0.0001871338
5395.74 5421.551 4649.6419 0.0001853314
5459.16 5397.9877 4649.0272 0.0001831785
5534.16 5379.7685 4648.3415 0.0001806961
5604.25 5366.9233 4647.5846 0.0001784362
5670.59 5359.368 4646.7564 0.0001763481
5708.62 5356.8978 4645.8567 0.0001751737
5755.56 5359.2148 4644.8853 0.0001737451
5795.23 5365.9092 4643.842 0.0001725557
5840.32 5376.4653 4642.7268 0.0001712234
5916.44 5390.2896 4641.5395 0.0001690206
6011.02 5406.6918 4640.2801 0.0001663614
6165.03 5424.8933 4638.9484 0.0001622052
6360.97 5443.9829 4637.5444 0.0001572087
6600.97 5462.9111 4636.0681 0.0001514931
6855.94 5480.4537 4634.5195 0.0001458589
7065.38 5495.2529 4632.8985 0.0001415353
7192.66 5505.9313 4631.2052 0.0001390305
7179.33 5511.3165 4629.4395 0.0001392889
7047.58 5510.6801 4627.6016 0.0001418929
6827.74 5503.9342 4625.6916 0.0001464615
6537.82 5491.6953 4623.7094 0.0001529561
6248.05 5475.1635 4621.6552 0.00016005
5975.18 5455.8634 4619.5292 0.0001673589
5724.04 5435.3596 4617.3315 0.0001747017
5515.94 5414.9888 4615.0622 0.0001812926
5344.17 5395.713 4612.7216 0.00018712
5182.16 5378.082 4610.3098 0.0001929698
5057.62 5362.229 4607.8271 0.0001977212
4950.4 5348.1101 4605.2738 0.0002020038
4860.84 5335.475 4602.65 0.0002057259
4780.1 5324.1336 4599.9561 0.0002092011
4721.5 5314.0153 4597.1923 0.0002117969
4666.68 5305.2135 4594.3591 0.0002142851
4632.11 5297.9347 4591.4568 0.0002158844
4592.41 5292.4043 4588.4857 0.0002177507
4573.88 5288.7426 4585.4462 0.0002186325
4558.09 5286.8759 4582.3387 0.0002193903
4543.7 5286.4834 4579.1637 0.0002200848
4528.12 5287.0105 4575.9217 0.0002208422
4511.34 5287.7328 4572.613 0.0002216637
4513.76 5287.8678 4569.2383 0.0002215449
4503.15 5286.7398 4565.7979 0.0002220669
4503.37 5283.883 4562.2926 0.0002220556
4507.62 5279.1303 4558.7227 0.0002218466
4525.78 5272.6096 4555.089 0.0002209565
4551.13 5264.6577 4551.392 0.0002197261
4572.23 5255.7079 4547.6324 0.0002187114
4612.91 5246.1708 4543.8108 0.0002167829
4640.36 5236.3638 4539.9278 0.0002155004
4681.93 5226.4759 4535.9843 0.0002135867
4706.23 5216.6222 4531.9808 0.0002124841
4738.52 5206.9153 4527.9182 0.0002110364
4751.74 5197.5431 4523.7971 0.000210449
4759.29 5188.8202 4519.6185 0.0002101154
4759.25 5181.1763 4515.3831 0.0002101172
4758.37 5175.0862 4511.0917 0.0002101562
4758.1 5170.9823 4506.7452 0.0002101678
4783.91 5169.1462 4502.3445 0.0002090341
4805.94 5169.6208 4497.8905 0.0002080758
4844.57 5172.1614 4493.384 0.0002064163
4901.11 5176.2086 4488.8261 0.000204035
4957.32 5180.8973 4484.2177 0.0002017215
5009.22 5185.1175 4479.5598 0.0001996321
5061.89 5187.658 4474.8534 0.0001975544
5092.35 5187.3726 4470.0995 0.000196373
5095.32 5183.3856 4465.2993 0.0001962586
5074.81 5175.2768 4460.4537 0.0001970517
5040.35 5163.1628 4455.564 0.000198399
4975.6 5147.6599 4450.6311 0.000200981
4916.28 5129.7583 4445.6563 0.0002034058
4834.17 5110.6358 4440.6408 0.0002068607
4765.83 5091.4812 4435.5856 0.000209827
4701.82 5073.3655 4430.4922 0.0002126837
4630.97 5057.1735 4425.3616 0.0002159377
4580.35 5043.5607 4420.1951 0.0002183238
4518.46 5032.9457 4414.9941 0.0002213143
4481.38 5025.522 4409.7597 0.0002231456
4437.54 5021.2574 4404.4934 0.0002253498
4401.68 5019.9145 4399.1965 0.0002271857
4384.29 5021.07 4393.8704 0.0002280869
4372.16 5024.1596 4388.5164 0.00022872
4356.82 5028.5457 4383.1359 0.0002295253
4352.04 5033.602 4377.7304 0.0002297773
4355.4 5038.8043 4372.3013 0.0002296004
4363.56 5043.7897 4366.8501 0.0002291703
4375.76 5048.3687 4361.3783 0.0002285319
4388.87 5052.4571 4355.8873 0.0002278494
4401.86 5055.9941 4350.3788 0.0002271768
4432.13 5058.8383 4344.8542 0.0002256255
4446.54 5060.7056 4339.3152 0.0002248945
4470.21 5061.1744 4333.7632 0.0002237033
4491.48 5059.7093 4328.2 0.0002226438
4511.75 5055.7284 4322.6271 0.0002216432
4524.94 5048.6582 4317.0462 0.0002209972
4553.09 5038.0164 4311.4589 0.000219631
4571.61 5023.4613 4305.8669 0.0002187412
4595.16 5004.8804 4300.2719 0.0002176203
4618.55 4982.4559 4294.6755 0.0002165183
4661.96 4956.7098 4289.0797 0.0002145024
4689.63 4928.4492 4283.4859 0.0002132363
4726.87 4898.6794 4277.8961 0.0002115567
4760.53 4868.4629 4272.312 0.0002100606
4807.68 4838.7925 4266.7353 0.0002080007
4858.16 4810.4934 4261.1679 0.0002058393
4918.71 4784.1914 4255.6116 0.0002033054
4973.17 4760.2975 4250.0682 0.000201079
5030.33 4739.0307 4244.5395 0.0001987942
5101.46 4720.4473 4239.0275 0.0001960223
5147.85 4704.4854 4233.5339 0.000194256
5219.75 4690.9797 4228.0606 0.0001915803
5275.29 4679.69 4222.6095 0.000189563
5327.34 4670.3193 4217.1826 0.0001877111
5376.65 4662.5183 4211.7816 0.0001859896
5409.12 4655.8943 4206.4086 0.0001848731
5431.18 4650.0214 4201.0655 0.0001841223
5440.99 4644.4741 4195.7541 0.0001837899
5432.05 4638.8635 4190.4764 0.0001840928
5400.97 4632.8919 4185.2344 0.0001851519
5380.69 4626.4024 4180.03 0.0001858497
5351.12 4619.3951 4174.8652 0.0001868765
5315.54 4612.0234 4169.7419 0.0001881279
5279.21 4604.5559 4164.6621 0.0001894221
5241.01 4597.3333 4159.6278 0.000190803
5202.51 4590.7306 4154.6408 0.0001922151
5155.33 4585.1187 4149.7033 0.0001939741
5112.49 4580.8575 4144.8171 0.0001955993
5066.19 4578.2623 4139.9843 0.0001973874
5033.05 4577.6095 4135.2068 0.0001986866
4992.19 4579.115 4130.4866 0.0002003125
4947.19 4582.9338 4125.8256 0.0002021353
4918.37 4589.1683 4121.2258 0.0002033193
4887.13 4597.858 4116.6892 0.0002046191
4874.02 4608.9803 4112.2178 0.0002051693
4870.51 4622.4446 4107.8134 0.000205317
4876.38 4638.0552 4103.478 0.00020507
4887.29 4655.4894 4099.2136 0.0002046121
4911.16 4674.2735 4095.022 0.0002036183
4949.22 4693.741 4090.9052 0.000202052
5000.18 4713.0605 4086.8651 0.0001999925
5053.93 4731.2427 4082.9036 0.0001978658
5132.79 4747.2291 4079.0226 0.0001948258
5191.39 4759.9973 4075.2239 0.0001926266
5258.71 4768.6752 4071.5093 0.000190161
5307.28 4772.6539 4067.8808 0.0001884203
5342.31 4771.6295 4064.3401 0.000187185
5371.34 4765.6461 4060.889 0.0001861729
5413.82 4755.0112 4057.5293 0.0001847128
5455.36 4740.2491 4054.2627 0.000183306
5482.16 4722.0162 4051.091 0.0001824099
5524.33 4701.0021 4048.0158 0.0001810171
5517.72 4677.8675 4045.0389 0.0001812346
5493.5 4653.1705 4042.162 0.0001820336
5407.99 4627.5333 4039.3865 0.0001849118
5296.9 4601.4203 4036.7142 0.0001887897
5144.53 4575.319 4034.1466 0.0001943811
5000.98 4549.7023 4031.6852 0.0001999608
4851.83 4525.0242 4029.3316 0.0002061077
4724.59 4501.6784 4027.0871 0.0002116589
4628.07 4479.9723 4024.9532 0.0002160729
4528.52 4460.1313 4022.9314 0.0002208226
4460.4 4442.2892 4021.0229 0.0002241953
4395.41 4426.4998 4019.2291 0.00022751
4333.64 4412.7685 4017.5512 0.0002307528
4294.08 4401.0487 4015.9904 0.000232879
4253.59 4391.2596 4014.5479 0.0002350959
4232.87 4383.3025 4013.2249 0.0002362464
4199.13 4377.0547 4012.0223 0.0002381445
4172.87 4372.3972 4010.9413 0.0002396429
4154.08 4369.2246 4009.9828 0.0002407276
4144.22 4367.4609 4009.1476 0.0002413001
4137.43 4367.084 4008.4367 0.0002416956
4132.9 4368.1282 4007.8509 0.0002419611
4143.11 4370.6874 4007.3907 0.0002413645
4154.11 4374.9096 4007.0571 0.0002407253
4148.21 4380.9802 4006.8504 0.0002410678
4158.51 4389.1136 4006.7713 0.0002404708
4159.77 4399.5323 4006.8203 0.0002403977
4165.64 4412.4695 4006.9976 0.0002400589
4171.32 4428.1488 4007.3037 0.0002397327
4187.53 4446.7891 4007.7387 0.0002388037
4201.64 4468.6026 4008.3029 0.000238002
4228.52 4493.7758 4008.9963 0.0002364892
4271.09 4522.4632 4009.8188 0.0002341321
4309.46 4554.7752 4010.7705 0.0002320475
4370.59 4590.7295 4011.8512 0.0002288016
4434.73 4630.22 4013.0605 0.0002254927
4487.04 4672.9826 4014.3981 0.0002228645
4554.04 4718.4975 4015.8635 0.0002195854
4595.59 4765.9671 4017.4562 0.0002175998
4638.27 4814.2665 4019.1756 0.0002155973
4666.59 4861.9387 4021.0209 0.0002142889
4680.71 4907.2719 4022.9911 0.0002136429
4683.24 4948.4141 4025.0854 0.0002135274
4660.91 4983.6062 4027.3027 0.0002145501
4642.32 5011.3776 4029.6417 0.00021541
4609.53 5030.7334 4032.1011 0.000216942
4583.38 5041.2797 4034.6796 0.0002181794
4557.79 5043.1701 4037.3755 0.0002194046
4532.7 5037.057 4040.1871 0.0002206186
4510.63 5023.8909 4043.1127 0.0002216987
4487.9 5005.0055 4046.1503 0.0002228213
4477.84 4981.6801 4049.2978 0.0002233224
4452.08 4955.2235 4052.553 0.0002246142
4453.43 4926.8807 4055.9135 0.0002245455
4449.22 4897.7715 4059.3769 0.000224759
4446.57 4868.8469 4062.9405 0.0002248925
4453.07 4840.9167 4066.6014 0.0002245637
4471.81 4814.6327 4070.3567 0.0002236231
4492.67 4790.477 4074.2033 0.0002225847
4507.29 4768.7925 4078.138 0.0002218625
4544.13 4749.7639 4082.1572 0.0002200645
4572.01 4733.4449 4086.2574 0.0002187224
4608.23 4719.8217 4090.4348 0.0002170027
4641.45 4708.8141 4094.6854 0.0002154498
4669.29 4700.3213 4099.0051 0.0002141653
4703.53 4694.224 4103.3895 0.0002126062
4723.16 4690.3163 4107.8342 0.000211723
4741.6 4688.3952 4112.3345 0.0002108991
4737.03 4688.0356 4116.8854 0.0002111026
4712.45 4688.495 4121.4818 0.0002122038
4688.07 4689.4337 4126.1186 0.0002133073
4639.29 4689.863 4130.79 0.0002155504
4604.89 4688.9604 4135.4906 0.0002171607
4544.74 4686.0168 4140.2142 0.0002200345
4502.04 4680.5349 4144.9548 0.0002221211
4453.64 4672.3156 4149.706 0.0002245354
4404.38 4661.4593 4154.4611 0.0002270467
4357.7 4648.3297 4159.2134 0.0002294787
4312.66 4633.4697 4163.9557 0.0002318751
4278.59 4617.4796 4168.6808 0.0002337221
4233.42 4600.962 4173.3811 0.0002362152
4206.63 4584.4577 4178.0487 0.0002377195
4181.11 4568.3923 4182.6757 0.000239171
4156.2 4553.059 4187.2536 0.0002406044
4138.39 4538.7378 4191.7739 0.00024164
4123.22 4525.4909 4196.2277 0.0002425289
4112.48 4513.3362 4200.6058 0.0002431624
4101.26 4502.2062 4204.8989 0.0002438274
4106.3 4491.9949 4209.0972 0.0002435284
4109.83 4482.5814 4213.1907 0.0002433187
4094.92 4473.8427 4217.1691 0.0002442055
4107.43 4465.6926 4221.0219 0.0002434615
4096.54 4458.0811 4224.7381 0.0002441086
4105.23 4450.9903 4228.3065 0.0002435922
4093.79 4444.4334 4231.7155 0.0002442727
4088.24 4438.434 4234.9534 0.0002446044
4085.08 4433.0167 4238.0079 0.0002447935
4064.54 4428.2017 4240.8664 0.0002460306
4062.85 4423.9934 4243.5162 0.0002461326
4046.03 4420.3901 4245.944 0.0002471559
4051.36 4417.3399 4248.1363 0.0002468307
4039.5 4414.8955 4250.0791 0.0002475551
4036.35 4412.9953 4251.7581 0.0002477484
4037.02 4411.6095 4253.1587 0.0002477071
4030.19 4410.7084 4254.2658 0.0002481271
4041.74 4410.2585 4255.0641 0.000247418
4032.64 4410.2202 4255.5377 0.0002479771
4040.82 4410.5497 4255.6704 0.0002474741
4043.28 4411.1863 4255.4456 0.0002473239
4043.04 4412.0549 4254.8463 0.0002473387
4050.2 4413.0488 4253.8551 0.0002469012
4047.65 4414.0252 4252.454 0.0002470565
4062.25 4414.8021 4250.6249 0.0002461689
4066.97 4415.1447 4248.3489 0.0002458833
4087.01 4414.7742 4245.607 0.0002446771
4090.45 4413.3846 4242.3795 0.0002444721
4103.03 4410.6631 4238.6463 0.0002437223
4118.69 4406.332 4234.3869 0.0002427958
4122.99 4400.1903 4229.5803 0.0002425425
4139.24 4392.1424 4224.2049 0.0002415904
4153.95 4382.2141 4218.2388 0.0002407351
4174.94 4370.5374 4211.6596 0.0002395242
4182.4 4357.3245 4204.4442 0.000239097
4192.92 4342.8192 4196.5691 0.0002384977
4206.27 4327.2672 4188.0104 0.0002377401
4212.63 4310.8839 4178.7434 0.0002373812
4223.85 4293.834 4168.7432 0.0002367505
4217.9 4276.1735 4157.984 0.0002370845
4233.52 4258.1046 4146.4398 0.0002362101
4229.72 4239.5931 4134.0838 0.0002364223
4233.42 4220.6439 4120.8888 0.0002362152
4248.07 4201.2392 4106.8267 0.0002354012
4243.99 4181.3417 4091.8692 0.0002356274
4262.44 4160.9091 4075.9873 0.0002346072
4262.49 4139.8879 4059.1512 0.0002346043
4291.55 4118.224 4041.3308 0.0002330162
4296.76 4095.8613 4022.495 0.0002327333
4308.09 4072.7404 4002.6125 0.000232121
4330.51 4048.8045 3981.651 0.0002309198
4332.83 4023.9973 3959.5777 0.0002307956
4350.18 3998.2613 3936.3592 0.0002298755
4344.39 3971.5422 3911.9613 0.0002301818
4351.7 3943.7861 3886.3493 0
4342.12 0 0 0
4335.97 0 0 0
4335.93 0 0 0
4311.11 0 0 0
4307.92 0 0 0
4296.94 0 0 0
####################################################################### 
# 
# 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_CP2_CO2_pwd_2
_database_code_depnum_ccdc_archive 'CCDC 2017604'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;


# Information for histogram 2: 4 atm CO2
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_2
# GSAS-II edited template follows Instrument_Template

_pd_phase_name                   cpl2
_cell_length_a                   4.719(3)
_cell_length_b                   27.981(3)
_cell_length_c                   11.071(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.41(4)
_cell_angle_gamma                90
_cell_volume                     1449.5(5)
_cell_angle_dihedral             102.04(9)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.362(9) 0.1893(10) 0.583(3) 1.000 Uiso 0.004 4
O1 O 0.539(31) 0.1709(14) 0.751(6) 1.000 Uiso 0.015 4
O2 O 0.821(22) 0.1949(15) 0.916(9) 1.000 Uiso 0.015 4
O3 O 1.150(17) 0.296(4) 0.979(7) 1.000 Uiso 0.015 4
O4 O 0.704(22) 0.303(5) 1.032(6) 1.000 Uiso 0.015 4
N1 N 0.476(23) 0.2531(9) 0.652(7) 1.000 Uiso 0.015 4
N2 N 0.693(20) 0.3352(15) 0.762(7) 1.000 Uiso 0.015 4
N3 N 0.259(14) 0.1205(11) 0.542(6) 1.000 Uiso 0.015 4
C1 C 0.674(16) 0.2007(10) 0.817(9) 1.000 Uiso 0.015 4
C2 C 0.647(20) 0.2510(10) 0.762(6) 1.000 Uiso 0.015 4
C3 C 0.416(24) 0.2957(14) 0.597(7) 1.000 Uiso 0.015 4
C4 C 0.511(27) 0.3369(18) 0.657(8) 1.000 Uiso 0.015 4
C5 C 0.742(12) 0.2927(14) 0.823(5) 1.000 Uiso 0.015 4
C6 C 0.871(17) 0.2938(19) 0.957(5) 1.000 Uiso 0.015 4
C7 C 0.088(20) 0.1009(16) 0.625(6) 1.000 Uiso 0.015 4
C8 C 0.300(11) 0.0957(11) 0.434(5) 1.000 Uiso 0.015 4
C9 C 0.190(25) 0.0484(15) 0.4155(25) 1.000 Uiso 0.015 4
C10 C -0.026(7) 0.0537(11) 0.607(4) 1.000 Uiso 0.015 4
C11 C 0.035(14) 0.0272(12) 0.5049(25) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375


# PHASE TABLE
loop_
_pd_phase_id
_pd_phase_block_id
_pd_phase_mass_%
0 2020-07-17T10:39|CP2_CO2_final|phase_0|MarksSamuel 1.00000
loop_
_gsas_proc_phase_R_F_factor
_gsas_proc_phase_R_Fsqd_factor
_gsas_proc_phase_id
_gsas_proc_phase_block_id
0.19481 0.41193 0 2020-07-17T10:39|CP2_CO2_final|phase_0|MarksSamuel
_pd_proc_ls_prof_R_factor        0.10726
_pd_proc_ls_prof_wR_factor       0.15849
_gsas_proc_ls_prof_R_B_factor    0.15301
_gsas_proc_ls_prof_wR_B_factor   0.22185
_pd_proc_ls_prof_wR_expected     0.01036
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    9407.413, -17003.485, -48884.445, 216328.571, 236440.922, 
    -1.161724546e6, -654399.559, 3.131354735e6, 1.053361073e6, 
    -4.455407862e6, -897986.734, 3.196437159e6, 309214.502, -913134.877, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 4094.490, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 

_diffrn_ambient_temperature  300
_diffrn_ambient_pressure  100

# STRUCTURE FACTOR TABLE
loop_
   _refln_index_h
   _refln_index_k
   _refln_index_l
   _refln_F_squared_meas
   _refln_F_squared_calc
   _refln_phase_calc
   _refln_d_spacing
   _gsas_i100_meas
  0    2    0    60576.4387 62136.2633 180.0   13.99044 100.00 
  0    1    1    16344.2626 23570.0756 -180.0  10.21980 28.79  
  0    2    1    5101.3884  1701.7856  0.0     8.63667  6.42   
  0    3    1    17025.2547 7294.7592  -0.0    7.10803  14.50  
  0    4    0    2771.3967  1597.0351  0.0     6.99522  1.14   
  0    4    1    3321.7312  1540.4532  -180.0  5.89939  1.95   
  0    0    2    22543.0131 10396.1704 -0.0    5.48913  5.71   
  0    1    2    20699.7188 9062.3392  180.0   5.38646  10.10  
  0    2    2    331.5168   14.8237    180.0   5.10990  0.15   
  0    5    1    16227.8438 5916.3257  -180.0  4.98577  6.78   
  0    3    2    284.8664   181.6940   -0.0    4.73067  0.11   
  1    0    0    19655.8602 10018.4207 180.0   4.67931  3.61   
  0    6    0    20645.8713 9996.1259  0.0     4.66348  3.77   
  1    1    0    808.2008   208.3761   180.0   4.61522  0.29   
  1    2    0    40240.9056 22848.6385 -0.0    4.43767  13.30  
  1    1    -1   3031.8185  1546.6312  180.0   4.46229  1.01   
  0    4    2    528.6049   215.5370   0.0     4.31834  0.17   
  0    6    1    3345.4901  1200.9338  -0.0    4.29226  1.03   
  1    2    -1   23900.8384 9272.6077  0.0     4.30122  7.42   
  1    3    0    10209.7122 5520.6286  -180.0  4.18246  2.99   
  1    1    1    1291.6168  836.6565   180.0   4.07335  0.36   
  1    3    -1   8.2466     5.6485     -180.0  4.06763  0.00   
  1    2    1    18039.6222 9762.6961  -0.0    3.94973  4.71   
  0    5    2    2019.3489  1157.3378  0.0     3.91870  0.52   
  1    4    0    106.9736   66.5094    0.0     3.88935  0.03   
  1    3    1    12427.5006 9103.1511  -180.0  3.76656  2.95   
  1    4    -1   11038.0066 7082.8234  -180.0  3.79650  2.66   
  1    0    -2   52270.4314 30318.1387 0.0     3.81216  6.36   
  0    7    1    10952.0946 7398.2776  -0.0    3.75604  2.59   
  1    1    -2   53378.4208 39688.7701 180.0   3.77726  12.75  
  1    2    -2   44004.8448 16322.6106 180.0   3.67806  9.96   
  0    1    3    7066.8578  1128.6471  180.0   3.62852  1.56   
  1    5    0    88.8876    21.6828    0.0     3.58975  0.02   
  1    4    1    898.0778   409.5381   0.0     3.54824  0.19   
  0    6    2    628.6712   259.9141   -0.0    3.55402  0.13   
  0    2    3    10633.2132 5574.3666  0.0     3.54031  2.23   
  1    5    -1   15.4796    9.0924     -0.0    3.51636  0.00   
  0    8    0    72650.3337 38847.1599 180.0   3.49761  7.43   
  1    3    -2   14006.2197 8411.0075  -0.0    3.52878  2.92   
  0    3    3    720.4597   3721.1553  -0.0    3.40660  0.14   
  1    0    2    1716.5944  1954.7169  -180.0  3.35374  0.16   
  1    1    2    4.5835     3.6869     0.0     3.32991  0.00   
  1    5    1    1856.4443  1355.9769  -0.0    3.31636  0.34   
  0    8    1    140.2491   116.2409   180.0   3.33256  0.03   
  1    4    -2   1057.3110  1102.4220  -0.0    3.34736  0.20   
  1    6    0    6657.0320  4395.5399  -180.0  3.30316  1.21   
  1    2    2    18708.1052 9096.8009  -0.0    3.26135  3.32   
  1    6    -1   7334.1836  3539.8377  -0.0    3.24571  1.29   
  0    4    3    20160.1297 9432.7430  -180.0  3.24253  3.54   
  0    7    2    3504.3193  1343.4042  -180.0  3.23129  0.61   
  1    3    2    10740.8151 6954.9844  -180.0  3.15592  1.78   
  1    5    -2   2098.6486  1602.6234  0.0     3.15060  0.35   
  1    6    1    5.8815     23.5124    180.0   3.08646  0.00   
  0    5    3    1989.6381  4776.6371  180.0   3.06273  0.31   
  1    4    2    530.4708   372.6694   0.0     3.02414  0.08   
  1    7    0    52.5874    51.4900    -0.0    3.03930  0.01   
  1    1    -3   126.7516   309.2430   -0.0    3.06353  0.02   
  0    9    1    138.1863   117.1152   -180.0  2.99135  0.02   
  1    7    -1   169.2409   145.0256   180.0   2.99437  0.03   
  1    2    -3   184.6354   158.4251   -0.0    3.00989  0.03   
  0    8    2    10234.2397 6581.5182  180.0   2.94970  1.48   
  1    6    -2   6741.6680  4307.0567  0.0     2.95151  0.98   
  1    5    2    145.5847   91.7803    -180.0  2.87671  0.02   
  1    3    -3   241.2301   184.1956   0.0     2.92643  0.03   
  1    7    1    221.7423   145.1973   0.0     2.86796  0.03   
  0    6    3    4750.6551  2938.7529  -0.0    2.87889  0.65   
  1    8    0    1869.9244  1698.0260  0.0     2.80150  0.24   
  0    10   0    22913.3473 20612.7525 -0.0    2.79809  1.49   
  1    4    -3   1903.6872  2145.6895  180.0   2.82044  0.25   
  1    8    -1   21.5452    30.3990    180.0   2.76619  0.00   
  1    7    -2   5609.2138  7528.2134  -180.0  2.75872  0.71   
  1    6    2    1353.8033  1987.1980  -180.0  2.72277  0.17   
  0    0    4    360.9149   479.0625   -180.0  2.74456  0.02   
  1    1    3    44.5172    34.7326    0.0     2.70472  0.01   
  0    1    4    3609.4518  6283.9402  180.0   2.73146  0.45   
  0    10   1    2104.8305  1867.7898  -180.0  2.71140  0.26   
  0    9    2    1087.2614  852.2971   -0.0    2.70521  0.13   
  0    7    3    514.4562   393.8030   0.0     2.69915  0.06   
  1    2    3    20.7180    34.3432    -0.0    2.66759  0.00   
  0    2    4    39.6075    31.4950    -180.0  2.69323  0.00   
  1    8    1    203.4296   362.3973   180.0   2.66561  0.02   
  1    5    -3   2428.1623  1857.6431  180.0   2.69970  0.29   
  1    3    3    1886.4200  3936.4275  -180.0  2.60897  0.21   
  0    3    4    1122.9494  1811.2796  -0.0    2.63294  0.13   
  1    9    0    599.5289   735.9101   -0.0    2.58953  0.07   
  1    7    2    1742.4750  1644.8464  -0.0    2.56923  0.19   
  1    8    -2   3236.1179  3016.5250  180.0   2.57722  0.36   
  1    9    -1   82.6778    79.7023    -180.0  2.56157  0.01   
  1    4    3    6662.7474  3641.4496  0.0     2.53303  0.71   
  1    6    -3   738.3737   687.7384   -0.0    2.57126  0.08   
  0    4    4    7.2250     5.8927     0.0     2.55495  0.00   
  0    8    3    0.2956     0.2253     0.0     2.52845  0.00   
  0    10   2    17387.4244 16256.9053 -0.0    2.49289  1.79   
  1    9    1    730.0117   589.2721   -180.0  2.48108  0.07   
  0    11   1    3616.8245  2859.3356  180.0   2.47807  0.37   
  1    0    -4   1224.1782  2696.1015  -0.0    2.51315  0.06   
  1    1    -4   237.1611   346.3612   180.0   2.50308  0.02   
  1    5    3    111.1780   65.2181    -0.0    2.44449  0.01   
  0    5    4    2891.2996  1824.7983  0.0     2.46417  0.29   
  1    2    -4   5730.2545  4449.6781  180.0   2.47356  0.58   
  1    8    2    5202.6915  5336.1439  0.0     2.42072  0.50   
  1    7    -3   29.2840    19.8946    -180.0  2.44078  0.00   
  1    10   0    136.9567   195.8842   180.0   2.40149  0.01   
  1    9    -2   3390.2593  3699.6998  -0.0    2.40933  0.32   
  1    3    -4   647.1630   665.5615   -0.0    2.42661  0.06   
  1    10   -1   1853.9572  2904.1342  -180.0  2.37914  0.17   
  0    9    3    178.6393   318.5252   -180.0  2.36934  0.02   
  1    6    3    1834.3929  2057.6529  180.0   2.34791  0.17   
  0    6    4    307.3877   582.9137   -0.0    2.36534  0.03   
  2    0    0    1479.4768  1710.3537  180.0   2.33966  0.07   
  2    1    0    2560.7605  2944.8531  -0.0    2.33152  0.23   
  2    1    -1   955.2360   1094.6778  -0.0    2.34270  0.09   
  0    12   0    3811.4795  4382.5207  180.0   2.33174  0.17   
  1    4    -4   163.0824   309.2921   -0.0    2.36515  0.02   
  1    10   1    22.1584    31.4647    -0.0    2.31424  0.00   
  2    2    0    980.4658   1468.8661  -0.0    2.30761  0.09   
  2    2    -1   1521.5552  2055.8011  -180.0  2.31844  0.13   
  0    11   2    3.7006     5.5244     0.0     2.30794  0.00   
  1    8    -3   29.4664    42.4356    180.0   2.31238  0.00   
  1    9    2    1039.0481  828.5141   180.0   2.28001  0.09   
  0    12   1    7031.8642  5728.1322  -0.0    2.28086  0.60   
  2    3    0    1654.7861  1183.8835  180.0   2.26934  0.14   
  2    3    -1   8213.6302  6495.7239  180.0   2.27965  0.70   
  1    5    -4   80.3341    114.1464   0.0     2.29258  0.01   
  1    7    3    95.0423    49.7044    0.0     2.24731  0.01   
  1    0    4    115.2476   55.3016    180.0   2.24437  0.00   
  0    7    4    7886.6137  5669.7033  -180.0  2.26258  0.66   
  1    1    4    29780.2579 14874.1805 -0.0    2.23719  2.45   
  1    10   -2   3029.8252  2062.4673  -0.0    2.25568  0.25   
  2    0    -2   21927.0480 15663.9600 180.0   2.26007  0.92   
  1    11   0    4270.4498  2269.0533  180.0   2.23485  0.35   
  2    1    1    37.4134    23.7531    -0.0    2.22329  0.00   
  2    1    -2   24356.1954 15451.9700 -0.0    2.25273  2.03   
  1    2    4    4.1379     3.1231     -0.0    2.21604  0.00   
  2    4    0    117.3784   82.3124    -0.0    2.21884  0.01   
  2    4    -1   1792.7180  1068.8917  0.0     2.22846  0.15   
  0    10   3    4874.7255  3123.5786  -180.0  2.22277  0.40   
  2    2    1    170.9820   184.3583   -180.0  2.20253  0.01   
  2    2    -2   13546.9147 7799.9097  -0.0    2.23115  1.11   
  1    11   -1   2369.6238  1753.7912  0.0     2.21680  0.19   
  1    3    4    2906.7067  3095.9483  180.0   2.18208  0.23   
  1    6    -4   5306.3348  4326.3504  0.0     2.21235  0.43   
  2    3    1    561.3448   657.7816   180.0   2.16919  0.04   
  2    3    -2   641.1826   906.0002   180.0   2.19650  0.05   
  0    1    5    590.6959   715.0198   0.0     2.18892  0.05   
  1    9    -3   156.3233   188.3026   180.0   2.18880  0.01   
  1    11   1    7614.1460  8092.3100  0.0     2.16402  0.58   
  2    5    0    693.6076   680.6507   -180.0  2.15860  0.05   
  2    5    -1   2751.3048  3125.4297  -0.0    2.16746  0.21   
  1    10   2    17004.2855 14832.4173 180.0   2.14851  1.29   
  1    8    3    50.3754    42.9931    -0.0    2.14589  0.00   
  0    2    5    1681.4209  1967.5837  0.0     2.16910  0.13   
  0    8    4    1202.1524  1188.0092  0.0     2.15917  0.09   
  0    12   2    14877.7931 12717.2618 180.0   2.14613  1.12   
  1    4    4    1923.7718  1774.0480  0.0     2.13707  0.14   
  2    4    1    2512.9507  3864.6930  0.0     2.12495  0.19   
  2    4    -2   11.0473    9.8602     180.0   2.15061  0.00   
  0    3    5    574.2246   527.1052   -180.0  2.13723  0.04   
  0    13   1    11109.4208 15396.2114 -0.0    2.11216  0.81   
  1    11   -2   600.0051   851.6060   180.0   2.11592  0.04   
  1    7    -4   879.8104   1226.2045  180.0   2.12759  0.07   
  2    6    0    64.3543    114.7761   180.0   2.09123  0.00   
  2    6    -1   117.8431   333.2948   180.0   2.09928  0.01   
  1    5    4    701.1105   910.6545   -180.0  2.08309  0.05   
  1    12   0    3178.6534  4425.8928  -180.0  2.08698  0.23   
  0    11   3    35.1126    52.8618    -180.0  2.08868  0.00   
  2    5    1    846.2514   1016.3432  -180.0  2.07186  0.06   
  0    4    5    2705.4682  6413.9371  180.0   2.09488  0.19   
  2    5    -2   2.7164     6.7723     -0.0    2.09562  0.00   
  2    0    2    1264.1500  1105.6106  0.0     2.05861  0.04   
  1    12   -1   10200.1739 12364.6728 0.0     2.07226  0.72   
  2    1    2    822.0595   644.0099   -0.0    2.05306  0.06   
  2    1    -3   610.4751   1158.0880  0.0     2.09203  0.04   
  1    1    -5   337.4294   503.6735   -180.0  2.08852  0.02   
  1    10   -3   4.0732     4.8721     -0.0    2.07168  0.00   
  1    9    3    151.5528   124.5756   -180.0  2.04604  0.01   
  2    2    2    859.5026   706.0807   180.0   2.03668  0.06   
  2    2    -3   1521.8584  1937.1678  0.0     2.07470  0.11   
  0    9    4    6609.9032  5626.9400  -0.0    2.05754  0.46   
  1    2    -5   4.7947     5.6808     -180.0  2.07128  0.00   
  1    12   1    2061.6257  1736.1668  0.0     2.02895  0.14   
  1    11   2    56.9634    49.0900    -0.0    2.02670  0.00   
  0    5    5    21.3385    17.9157    -0.0    2.04396  0.00   
  1    6    4    1167.3782  1051.5024  -180.0  2.02235  0.08   
  2    3    2    836.9889   731.8678   180.0   2.01022  0.06   
  2    3    -3   8228.9644  6698.9516  -180.0  2.04676  0.56   
  2    7    0    3794.1076  3511.2204  0.0     2.01920  0.25   
  2    7    -1   554.5683   479.1950   180.0   2.02645  0.04   
  2    6    1    248.4099   228.3624   180.0   2.01207  0.02   
  2    6    -2   3918.2781  3200.5705  -180.0  2.03382  0.26   
  1    8    -4   1732.2561  1459.8559  180.0   2.04093  0.12   
  1    3    -5   6121.7207  5154.5087  0.0     2.04348  0.42   
  0    13   2    2659.3216  1744.0763  -180.0  2.00383  0.17   
  0    14   0    15292.6251 9242.9484  -180.0  1.99863  0.50   
  2    4    2    2738.0141  2641.1362  -0.0    1.97487  0.17   
  2    4    -3   12528.9343 10651.7740 -180.0  2.00947  0.83   
  1    12   -2   57.9127    51.1030    180.0   1.98915  0.00   
  1    4    -5   20.5994    15.1380    0.0     2.00636  0.00   
  0    6    5    639.5381   630.7159   -0.0    1.98649  0.04   
  0    14   1    4709.5373  3908.5681  180.0   1.96631  0.30   
  0    12   3    10224.5185 8500.6825  0.0     1.96646  0.64   
  1    7    4    11327.5904 8546.9832  0.0     1.95699  0.71   
  1    13   0    393.6193   294.4984   -180.0  1.95543  0.02   
  2    7    1    26.8897    19.9767    -180.0  1.94767  0.00   
  1    10   3    1452.4939  1067.2878  0.0     1.94941  0.09   
  2    7    -2   1737.1458  1460.2890  0.0     1.96738  0.11   
  0    10   4    691.9554   530.6165   180.0   1.95935  0.04   
  1    11   -3   1589.0476  1249.7486  180.0   1.96184  0.10   
  2    8    0    1944.5887  1508.8774  0.0     1.94468  0.12   
  2    8    -1   481.7680   353.6826   -180.0  1.95115  0.03   
  2    5    2    2382.6372  3217.4170  -180.0  1.93203  0.14   
  2    5    -3   6878.4956  5580.0973  -0.0    1.96440  0.43   
  1    13   -1   1077.9639  860.8316   180.0   1.94331  0.07   
  1    9    -4   4569.5154  3401.4409  -0.0    1.95446  0.28   
  1    5    -5   7520.7300  5891.6627  180.0   1.96149  0.47   
_reflns_number_total  215
_reflns_limit_h_min  1
_reflns_limit_h_max  1
_reflns_limit_k_min  5
_reflns_limit_k_max  5
_reflns_limit_l_min  -5
_reflns_limit_l_max  -5
_reflns_d_resolution_low    13.990
_reflns_d_resolution_high   1.932

# POWDER DATA TABLE
_pd_meas_2theta_range_min  1.00000
_pd_meas_2theta_range_max  21.99160
_pd_meas_2theta_range_inc  0.00800
_pd_proc_2theta_range_min  0.99926
_pd_proc_2theta_range_max  21.99086
_pd_proc_2theta_range_inc  0.00800
_pd_proc_number_of_points  2500

loop_
   _pd_meas_intensity_total
   _pd_calc_intensity_total
   _pd_proc_intensity_bkg_calc
   _pd_proc_ls_weight
  10796.9      10325.2742   10303.4786  0.0000926194 
  10555.3      10210.4755   10188.5052  0.0000947391 
  10317.4      10098.2937   10076.1464  0.0000969229 
  10216.9      9988.6775    9966.3511   0.0000978784 
  10066.3      9881.5767    9859.0689   0.0000993413 
  9716.67      9776.9417    9754.2503   0.0001029161 
  10090.6      9674.7239    9651.8466   0.0000991021 
  9609.17      9574.8753    9551.8098   0.0001040672 
  9474.02      9477.3488    9454.0926   0.0001055518 
  9601.51      9382.098     9358.6487   0.0001041503 
  9195.2       9289.0773    9265.4325   0.0001087524 
  9337.42      9198.2418    9174.3989   0.000107096 
  9247.92      9109.5473    9085.5039   0.0001081324 
  8968.93      9022.9506    8998.704    0.0001114961 
  8945.94      8938.4088    8913.9563   0.0001117825 
  8770.47      8855.88      8831.219    0.0001140189 
  8708.35      8775.323     8750.4507   0.0001148322 
  8812.39      8696.697     8671.6107   0.0001134767 
  8442.76      8619.9623    8594.659    0.0001184447 
  8515.21      8545.0795    8519.5565   0.0001174369 
  8484.42      8472.0102    8446.2644   0.0001178631 
  8212.19      8400.7163    8374.7447   0.0001217703 
  8241.77      8331.1606    8304.9602   0.0001213331 
  8243.39      8263.3064    8236.8742   0.0001213094 
  7967.59      8197.1178    8170.4505   0.0001255086 
  8111.67      8132.5593    8105.6537   0.0001232792 
  7825.37      8069.5962    8042.4491   0.0001277895 
  7854.43      8008.1943    7980.8022   0.0001273167 
  7847.19      7948.32      7920.6796   0.0001274343 
  7745.93      7889.9403    7862.0481   0.0001291002 
  7636.94      7833.0228    7804.8753   0.0001309425 
  7648.34      7777.5356    7749.1292   0.0001307473 
  7467.13      7723.4476    7694.7786   0.0001339201 
  7485.8       7670.7278    7641.7925   0.0001335863 
  7348.3       7619.3463    7590.1408   0.000136086 
  7348.18      7569.2732    7539.7937   0.0001360882 
  7336.86      7520.4796    7490.722    0.000136298 
  7221.66      7472.9369    7442.8972   0.0001384725 
  7214.04      7426.6169    7396.291    0.0001386186 
  7210.94      7381.4922    7350.8759   0.0001386784 
  7050.28      7337.5357    7306.6246   0.0001418385 
  7079.56      7294.7208    7263.5107   0.0001412518 
  7058.05      7253.0215    7221.5078   0.0001416822 
  6930.15      7212.4122    7180.5904   0.0001442971 
  6960.31      7172.8678    7140.7332   0.0001436717 
  6880.66      7134.3637    7101.9116   0.000145335 
  6812.61      7096.8757    7064.1012   0.0001467864 
  6840.48      7060.38      7027.2782   0.0001461886 
  6772.46      7024.8536    6991.4194   0.0001476567 
  6688.79      6990.2734    6956.5017   0.000149504 
  6843.13      6956.6172    6922.5027   0.000146132 
  6611.08      6923.863     6889.4003   0.0001512614 
  6632.37      6891.9892    6857.1728   0.0001507755 
  6602.1       6860.9748    6825.7991   0.000151467 
  6556.35      6830.799     6795.2583   0.0001525239 
  6575.84      6802.1123    6766.2008   0.0001520717 
  6568.53      6773.557     6737.2687   0.0001522409 
  6444.58      6745.7808    6709.1095   0.0001551689 
  6542.8       6718.7645    6681.704    0.0001528397 
  6368.44      6692.4894    6655.0332   0.0001570244 
  6438.99      6666.9371    6629.0788   0.0001553039 
  6395.52      6642.0897    6603.8225   0.0001563594 
  6354.06      6617.9295    6579.2467   0.0001573799 
  6362.59      6594.4393    6555.3339   0.0001571689 
  6286.66      6571.6023    6532.067    0.0001590668 
  6202.8       6549.4018    6509.4294   0.0001612177 
  6320.96      6527.8217    6487.4047   0.0001582041 
  6213.06      6506.8461    6465.9769   0.0001609511 
  6237.77      6486.4596    6445.1303   0.0001603135 
  6246.56      6466.6468    6424.8494   0.000160088 
  6131.22      6447.393     6405.1193   0.0001630997 
  6136.31      6428.6837    6385.9252   0.0001629644 
  6197.48      6410.5045    6367.2527   0.0001613558 
  6079.91      6392.8416    6349.0877   0.000164476 
  6114.27      6375.6813    6331.4162   0.0001635518 
  6129.34      6359.0104    6314.2249   0.0001631497 
  5993.34      6342.8159    6297.5004   0.0001668517 
  6079.3       6327.0849    6281.2299   0.0001644925 
  5992.65      6311.8052    6265.4005   0.0001668711 
  5995.31      6296.9645    6250        0.000166797 
  6042.22      6282.551     6235.0162   0.0001655022 
  5953.88      6268.5531    6220.4373   0.0001679577 
  5914.74      6254.9595    6206.2517   0.0001690693 
  5962.24      6241.7591    6192.448    0.0001677224 
  5887.13      6228.9412    6179.0151   0.0001698618 
  5983.18      6216.4951    6165.9423   0.0001671353 
  5879.55      6204.7862    6153.2189   0.0001700807 
  5874.13      6193.055     6140.8346   0.0001702379 
  5932.04      6181.6657    6128.7793   0.0001685762 
  5816.55      6170.6087    6117.0432   0.0001719233 
  5886.05      6159.8748    6105.6165   0.0001698932 
  5897.66      6149.455     6094.49     0.0001695589 
  5766.61      6139.3403    6083.6543   0.0001734121 
  5844.19      6129.5223    6073.1005   0.0001711101 
  5851.57      6120.0324    6062.8199   0.0001708941 
  5753.51      6110.783     6052.8039   0.0001738069 
  5827.95      6101.806     6043.0442   0.000171587 
  5767.43      6093.0935    6033.5326   0.0001733874 
  5738.05      6084.6382    6024.2612   0.0001742753 
  5790.14      6076.4327    6015.2223   0.0001727073 
  5743.16      6068.4702    6006.4083   0.0001741199 
  5717.72      6060.7436    5997.8118   0.0001748949 
  5800.83      6053.2464    5989.4257   0.000172389 
  5677.82      6045.9722    5981.2431   0.000176124 
  5731.4       6038.9147    5973.2569   0.0001744775 
  5737.66      6032.068     5965.4608   0.0001742873 
  5694.83      6025.4261    5957.8481   0.0001755979 
  5734.32      6018.9835    5950.4126   0.0001743886 
  5685.12      6012.7348    5943.1482   0.0001758979 
  5648.93      6006.6746    5936.0489   0.0001770245 
  5746.48      6000.7979    5929.1088   0.0001740198 
  5636.89      5995.0999    5922.3225   0.0001774029 
  5672.63      5989.5757    5915.6843   0.0001762849 
  5712.71      5984.2211    5909.1889   0.0001750481 
  5613.71      5979.0315    5902.8312   0.0001781353 
  5675.97      5974.0029    5896.606    0.000176181 
  5630.61      5969.1313    5890.5086   0.0001776006 
  5624.76      5964.413     5884.534    0.0001777854 
  5682.38      5959.8443    5878.6778   0.0001759829 
  5608.76      5955.4218    5872.9354   0.0001782923 
  5617.24      5951.1423    5867.3024   0.0001780236 
  5612.9       5947.0026    5861.7747   0.000178161 
  5564.41      5942.9999    5856.3481   0.0001797134 
  5630.9       5939.1316    5851.0186   0.0001775916 
  5634.69      5935.3949    5845.7824   0.0001774719 
  5572.75      5931.7877    5840.6357   0.0001794444 
  5590.96      5928.3077    5835.575    0.0001788603 
  5595.38      5924.9529    5830.5967   0.0001787192 
  5564.71      5921.7216    5825.6974   0.0001797038 
  5629.41      5918.612     5820.8739   0.0001776385 
  5584.98      5915.6228    5816.1229   0.0001790518 
  5568.54      5912.7527    5811.4414   0.00017958 
  5592.85      5910.0005    5806.8264   0.0001788 
  5550.66      5907.3656    5802.2751   0.0001801585 
  5592.18      5904.8471    5797.7847   0.000178821 
  5607.6       5902.4446    5793.3524   0.0001783295 
  5557.24      5900.1579    5788.9758   0.0001799454 
  5587.78      5897.9869    5784.6523   0.0001789622 
  5551.11      5895.9316    5780.3795   0.000180144 
  5547.98      5893.9926    5776.1552   0.0001802456 
  5609.54      5892.1704    5771.9771   0.000178268 
  5540.82      5890.4659    5767.843    0.0001804786 
  5542.5       5888.88      5763.7509   0.0001804238 
  5570         5887.4143    5759.6989   0.0001795334 
  5491.92      5886.0702    5755.6849   0.0001820856 
  5563.54      5884.8496    5751.7073   0.0001797414 
  5557.91      5883.7547    5747.7642   0.0001799237 
  5536.61      5882.7878    5743.854    0.0001806159 
  5576.39      5881.9518    5739.975    0.0001793272 
  5523.15      5881.2496    5736.1258   0.0001810561 
  5539.24      5880.6847    5732.3049   0.00018053 
  5558.27      5880.2608    5728.5108   0.0001799121 
  5531.28      5879.9821    5724.7423   0.0001807903 
  5549.29      5879.853     5720.998    0.000180203 
  5551.62      5879.8786    5717.2767   0.0001801276 
  5528.44      5880.0642    5713.5774   0.0001808828 
  5574.76      5880.4156    5709.8988   0.00017938 
  5559.61      5880.9391    5706.24     0.0001798687 
  5565.49      5881.6418    5702.6      0.0001796788 
  5567.55      5882.531     5698.9778   0.0001796123 
  5557.63      5883.6149    5695.3726   0.0001799329 
  5552.63      5884.9019    5691.7835   0.0001800947 
  5618.26      5886.4019    5688.2098   0.0001779913 
  5547.01      5888.1246    5684.6508   0.0001802776 
  5599.53      5890.0813    5681.1057   0.0001785865 
  5581.94      5892.2837    5677.5739   0.0001791491 
  5569.34      5894.7448    5674.0548   0.0001795545 
  5620.33      5897.4782    5670.548    0.0001779253 
  5595.11      5900.4991    5667.0528   0.0001787273 
  5614.74      5903.8234    5663.5688   0.0001781025 
  5635.05      5907.4688    5660.0956   0.000177461 
  5611.81      5911.454     5656.6328   0.0001781957 
  5615.39      5915.7995    5653.18     0.000178082 
  5682.78      5920.5277    5649.7369   0.0001759703 
  5623.25      5925.6624    5646.3033   0.0001778333 
  5675.81      5934.0829    5645.732    0.0001761862 
  5652.88      5940.1275    5642.3323   0.0001769012 
  5655.61      5946.6639    5638.9416   0.0001768155 
  5670.53      5953.7261    5635.5597   0.0001763505 
  5700.93      5961.3507    5632.1864   0.00017541 
  5701.84      5969.5775    5628.8217   0.0001753821 
  5741.25      5978.4503    5625.4654   0.0001741783 
  5697.63      5988.0169    5622.1175   0.0001755113 
  5750.78      5998.3301    5618.7781   0.0001738894 
  5765.8       6009.4475    5615.447    0.0001734363 
  5753.36      6021.4322    5612.1245   0.0001738115 
  5802.66      6034.3538    5608.8104   0.0001723347 
  5781.7       6048.2908    5605.5049   0.0001729595 
  5803.87      6063.3271    5602.2081   0.000172299 
  5841.99      6079.5577    5598.92     0.0001711746 
  5833.31      6097.0878    5595.6409   0.0001714293 
  5879.8       6116.0341    5592.3709   0.0001700736 
  5957.82      6136.5273    5589.1101   0.0001678467 
  5870.62      6158.7131    5585.8587   0.0001703396 
  5954.6       6182.7562    5582.617    0.0001679372 
  6013.36      6208.8386    5579.3851   0.0001662962 
  5984.31      6237.2228    5576.1633   0.0001671037 
  6054.86      6268.0346    5572.9519   0.0001651565 
  6064.56      6301.5941    5569.7511   0.0001648924 
  6075.27      6338.2037    5566.5611   0.0001646018 
  6158.2       6378.2087    5563.3823   0.0001623851 
  6167.81      6422.0046    5560.2149   0.0001621321 
  6244.96      6470.0464    5557.0593   0.000160129 
  6320.56      6522.8613    5553.9158   0.0001582136 
  6318.47      6581.0544    5550.7847   0.0001582662 
  6407.7       6645.3365    5547.6664   0.0001560623 
  6459.25      6716.538     5544.5611   0.000154817 
  6532.64      6795.6344    5541.4692   0.0001530773 
  6610.02      6883.7797    5538.3912   0.0001512856 
  6703.87      6982.3462    5535.3272   0.0001491678 
  6770.05      7092.9797    5532.2779   0.0001477094 
  6878.72      7217.6487    5529.2434   0.0001453757 
  6949.65      7358.7539    5526.2242   0.000143892 
  7092.95      7519.2239    5523.2207   0.0001409849 
  7248.06      7702.6653    5520.2332   0.0001379681 
  7404.71      7913.5611    5517.2622   0.0001350493 
  7587.69      8157.5314    5514.308    0.0001317923 
  7831.71      8441.7025    5511.3711   0.0001276862 
  8091.82      8775.2056    5508.4518   0.0001235814 
  8446.01      9169.9111    5505.5505   0.000118399 
  8860.86      9641.414     5502.6678   0.0001128557 
  9346.79      10210.7915   5499.8038   0.0001069886 
  10037.2      10907.6672   5496.9591   0.000099629 
  10919.5      11777.3501   5494.1341   0.00009158 
  12014.3      12899.2198   5491.3292   0.0000832338 
  13938.1      14433.5395   5488.5447   0.0000717455 
  16421.7      16727.6571   5485.7812   0.0000608952 
  20364.7      20515.6835   5483.0389   0.0000491045 
  26777.7      27202.092    5480.3183   0.0000373445 
  38166.1      39087.4212   5477.6198   0.0000262014 
  55955.3      59208.1621   5474.9437   0.0000178714 
  86946.7      90361.9345   5472.2906   0.0000115013 
  129158       133108.3913  5469.6607   0.0000077425 
  182581       183123.8653  5467.0544   0.000005477 
  232619       229624.8336  5464.4723   0.0000042989 
  258951       257538.2578  5461.9145   0.0000038617 
  252970       253627.7012  5459.3816   0.000003953 
  215607       218114.6643  5456.8738   0.0000046381 
  165182       167057.6168  5454.3917   0.0000060539 
  113626       117112.1217  5451.9354   0.0000088008 
  73860.2      77297.3516   5449.5054   0.0000135391 
  49593.2      49911.1158   5447.1021   0.0000201641 
  32931.5      33159.0011   5444.7257   0.0000303662 
  23984.3      23717.7757   5442.3767   0.0000416938 
  18375.9      18540.8611   5440.0554   0.0000544189 
  14825.6      15575.2873   5437.7622   0.0000674503 
  12676.9      13696.9059   5435.4973   0.0000788833 
  11212.7      12372.7064   5433.261    0.0000891846 
  10126.3      11366.364    5431.0538   0.0000987538 
  9461.78      10568.7524   5428.8759   0.0001056883 
  8858.9       9921.7237    5426.7276   0.0001128807 
  8437.76      9388.8621    5424.6092   0.0001185148 
  8165.79      8944.8206    5422.521    0.0001224623 
  7910.74      8571.0066    5420.4634   0.0001264105 
  7795.05      8253.4714    5418.4365   0.0001282865 
  7740.46      7981.5145    5416.4407   0.0001291912 
  7711.76      7746.8573    5414.4763   0.0001296719 
  7848.12      7543.0078    5412.5434   0.0001274191 
  8119.87      7365.0879    5410.6424   0.0001231547 
  8445.99      7208.4496    5408.7735   0.0001183993 
  8906.51      7070.0269    5406.9369   0.0001122774 
  9233.75      6947.121     5405.1328   0.0001082984 
  9399.77      6837.5029    5403.3616   0.0001063856 
  9323.22      6739.3331    5401.6234   0.0001072591 
  8844.09      6651.0815    5399.9184   0.0001130699 
  8339.09      6571.4647    5398.2468   0.0001199172 
  7747.88      6499.4024    5396.6089   0.0001290677 
  7159.69      6433.9789    5395.0048   0.0001396707 
  6813.25      6374.4142    5393.4346   0.0001467729 
  6468.86      6320.0386    5391.8987   0.0001545864 
  6279.63      6270.2823    5390.3971   0.0001592451 
  6153.82      6224.6477    5388.9299   0.0001625006 
  6033.79      6182.7057    5387.4975   0.0001657332 
  5960.14      6144.0819    5386.0998   0.000167781 
  5914.9       6108.4506    5384.7371   0.0001690645 
  5836.54      6075.5257    5383.4095   0.0001713342 
  5825.26      6045.056     5382.1171   0.0001716661 
  5792.33      6016.8197    5380.86     0.0001726419 
  5738.94      5990.6205    5379.6383   0.0001742482 
  5738.82      5966.2867    5378.4522   0.0001742518 
  5705.51      5943.6632    5377.3017   0.0001752693 
  5673.08      5922.6128    5376.1869   0.0001762713 
  5705.74      5904.8535    5376.9483   0.0001752623 
  5653.06      5886.6055    5375.9154   0.000176895 
  5667.47      5869.601     5374.9186   0.0001764456 
  5661.07      5853.7519    5373.958    0.000176645 
  5624.72      5838.9809    5373.0335   0.0001777868 
  5639.68      5825.2153    5372.1452   0.000177315 
  5628.4       5812.3929    5371.2932   0.0001776702 
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  4822.19      5442.4875    4463.3935   0.0002073746 
  4941.07      5427.3843    4459.6443   0.000202385 
  5039.55      5412.6296    4455.8188   0.0001984303 
  5144.33      5398.8049    4451.917    0.0001943887 
  5249.41      5384.3176    4447.9392   0.0001904977 
  5305.46      5366.4211    4443.8855   0.000188485 
  5355.83      5342.9874    4439.7563   0.0001867126 
  5358.19      5314.0892    4435.5518   0.00018663 
  5323.5       5282.2501    4431.2722   0.0001878464 
  5256.03      5251.3137    4426.9178   0.0001902576 
  5175.32      5225.148     4422.4891   0.0001932248 
  5099.58      5207.0616    4417.9862   0.0001960948 
  5022.07      5199.8097    4413.4096   0.0001991209 
  4959.61      5205.6837    4408.7597   0.0002016287 
  4928.9       5226.4325    4404.0368   0.0002028852 
  4906.8       5263.066     4399.2413   0.0002037985 
  4921.88      5315.4119    4394.3738   0.0002031745 
  4958.8       5381.8327    4389.4347   0.000201662 
  5022.43      5458.6553    4384.4244   0.0001991068 
  5100.17      5539.613     4379.3435   0.0001960723 
  5192.67      5615.5204    4374.1925   0.0001925791 
  5262.06      5674.9008    4368.972    0.0001900394 
  5332.33      5705.9274    4363.6826   0.0001875353 
  5380.09      5700.1009    4358.3247   0.0001858705 
  5393.8       5656.1034    4352.8992   0.000185398 
  5367.6       5580.8526    4347.4065   0.000186303 
  5326.38      5486.5107    4341.8475   0.0001877445 
  5271.27      5385.8916    4336.2227   0.0001897077 
  5203.06      5289.1439    4330.5329   0.0001921948 
  5147.94      5202.8924    4324.7788   0.0001942527 
  5084.68      5130.7882    4318.9612   0.0001966694 
  5050.25      5074.4919    4313.0809   0.0001980101 
  5021.57      5034.3716    4307.1387   0.0001991411 
  5005.11      5009.9987    4301.1353   0.0001997958 
  5011.91      5000.368     4295.0718   0.000199525 
  5019.55      5003.8193    4288.9488   0.0001992209 
  5045.77      5017.8239    4282.7675   0.0001981857 
  5083.64      5038.7063    4276.5286   0.0001967097 
  5129.65      5061.5112    4270.2331   0.0001949449 
  5180.42      5080.5203    4263.882    0.0001930347 
  5238.51      5090.7299    4257.4763   0.0001908942 
  5292.02      5089.8353    4251.0171   0.0001889636 
  5370.83      5079.2779    4244.5053   0.0001861907 
  5415.57      5063.5032    4237.942    0.0001846531 
  5484.46      5047.9908    4231.3284   0.0001823336 
  5533.94      5037.5033    4224.6655   0.0001807029 
  5577.98      5035.4704    4217.9546   0.0001792763 
  5610.78      5044.0303    4211.1967   0.0001782285 
  5636.36      5064.1247    4204.393    0.0001774194 
  5631.02      5095.2672    4197.5449   0.0001775878 
  5611.46      5135.1165    4190.6534   0.0001782066 
  5575.37      5179.1369    4183.72     0.0001793603 
  5520.55      5220.9557    4176.7458   0.0001811414 
  5470.7       5253.7941    4169.7323   0.0001827919 
  5422.56      5272.4444    4162.6806   0.0001844149 
  5356         5274.3963    4155.5923   0.0001867065 
  5305.15      5259.5084    4148.4686   0.0001884959 
  5243.84      5229.0044    4141.311    0.0001906998 
  5214.39      5185.2309    4134.121    0.0001917766 
  5175.82      5131.7647    4126.8999   0.000193206 
  5147.38      5073.2069    4119.6493   0.0001942733 
  5130.7       5014.2956    4112.3707   0.0001949052 
  5116.73      4959.1161    4105.0656   0.0001954374 
  5120.25      4910.5923    4097.7356   0.0001953031 
  5098.53      4870.075     4090.3822   0.0001961349 
  5091.46      4837.4616    4083.007    0.0001964071 
  5074.64      4811.3106    4075.6117   0.0001970584 
  5058.75      4789.2257    4068.198    0.0001976772 
  5036.27      4768.5363    4060.7674   0.0001985595 
  4996.36      4747.0461    4053.3217   0.0002001459 
  4954.58      4723.8213    4045.8626   0.0002018339 
  4905.4       4699.4244    4038.3919   0.0002038567 
  4867.58      4675.1602    4030.9112   0.0002054412 
  4825.48      4652.1083    4023.4225   0.0002072331 
  4768.1       4630.6333    4015.9274   0.0002097273 
  4734.88      4610.6351    4008.4278   0.000211199 
  4704.63      4592.1183    4000.9257   0.0002125566 
  4669.52      4575.6845    3993.4227   0.0002141547 
  4646.16      4562.2761    3985.9209   0.0002152318 
  4626.11      4552.9087    3978.4222   0.0002161644 
  4612.15      4548.273     3970.9284   0.0002168187 
  4608.64      4548.4958    3963.4415   0.0002169835 
  4599.08      4552.9825    3955.9636   0.0002174349 
  4595.34      4560.5625    3948.4966   0.000217612 
  4603.31      4569.655     3941.0425   0.000217235 
  4599.94      4578.47      3933.6033   0.0002173945 
  4610.87      4585.3657    3926.1812   0.0002168787 
  4609.47      4589.4925    3918.7781   0.0002169445 
  4608.55      4591.5582    3911.3962   0.000216988 
  4606.8       4594.0526    3904.0375   0.0002170705 
  4596.05      4600.4471    3896.7043   0.0002175786 
  4586.17      4614.111     3889.3986   0.0002180467 
  4567.61      4637.4713    3882.1226   0.0002189328 
  4559.04      4671.404     3874.8784   0.0002193448 
  4550.92      4715.0007    3867.6683   0.0002197358 
  4548.74      4765.2046    3860.4945   0.0002198408 
  4565.47      4816.3591    3853.3592   0.0002190359 
  4577.13      4860.5211    3846.2646   0.0002184775 
  4615.87      4888.7389    3839.213    0.0002166438 
  4663.65      4894.0561    3832.2066   0.0002144245 
  4748.44      4874.5418    3825.2477   0.0002105956 
  4851.53      4834.1965    3818.3386   0.0002061207 
  4956.9       4780.8499    3811.4817   0.0002017393 
  5078.97      4722.7903    3804.6791   0.0001968903 
  5186.07      4666.1337    3797.9333   0.0001928241 
  5264.32      4614.3103    3791.2466   0.0001899577 
  5312.22      4568.5895    3784.6213   0.0001882451 
  5360.17      4529.2255    3778.0598   0.0001865612 
  5366.17      4496.0113    3771.5644   0.0001863524 
  5357.09      4468.0569    3765.1375   0.0001866687 
  5347.31      4443.5019    3758.7815   0.0001870099 
  5303.21      4419.2195    3752.4988   0.0001885647 
  5244.51      4391.6799    3746.2917   0.0001906755 
  5149.03      4358.1809    3740.1627   0.0001942116 
  5029.81      4318.2862    3734.1142   0.000198815 
  4885.43      4273.6911    3728.1485   0.00020469 
  4741.08      4227.3593    3722.2681   0.0002109224 
  4599.77      4182.2307    3716.4753   0.0002174022 
  4459.83      4140.4763    3710.7727   0.0002242235 
  4339.44      4103.332     3705.1625   0.000230444 
  4226.73      4071.3203    3699.6473   0.0002365896 
  4135.9       4044.4866    3694.2294   0.0002417851 
  4071.63      4022.5786    3688.9112   0.0002456021 
  4006.86      4005.1688    3683.6952   0.0002495717 
  3967.59      3991.6941    3678.5836   0.0002520422 
  3924.89      3981.5033    3673.5791   0.0002547837 
  3905.27      3973.885     3668.6838   0.0002560639 
  3882.83      3968.1424    3663.9003   0.0002575446 
  3863.94      3963.7532    3659.2308   0.0002588032 
  3858.21      3960.5261    3654.6779   0.0002591875 
  3851.88      3958.6774    3650.2437   0.0002596136 
  3860.46      3958.7259    3645.9307   0.0002590365 
  3857.93      3961.3222    3641.7413   0.0002592067 
  3868.73      3967.1142    3637.6776   0.0002584829 
  3890.36      3976.6639    3633.7421   0.0002570452 
  3898.35      3990.4783    3629.9371   0.0002565193 
  3926.38      4008.9959    3626.2648   0.0002546878 
  3939.47      4032.5677    3622.7275   0.0002538412 
  3983.13      4061.4328    3619.3274   0.0002510592 
  4017.04      4095.5814    3616.0667   0.0002489389 
  4052.36      4134.6471    3612.9478   0.0002467694 
  4104.81      4177.9394    3609.9727   0.0002436166 
  4158.35      4224.6666    3607.1436   0.0002404798 
  4235         4274.5466    3604.4626   0.0002361273 
  4321.01      4328.4886    3601.9319   0.0002314273 
  4427.05      4388.7209    3599.5535   0.0002258839 
  4554.54      4458.3352    3597.3295   0.0002195614 
  4698.5       4540.3265    3595.2619   0.0002128339 
  4874.28      4636.5938    3593.3527   0.0002051588 
  5033.79      4747.2091    3591.6038   0.0001986575 
  5209.21      4869.6578    3590.0173   0.0001919675 
  5354.26      4998.1495    3588.5948   0.0001867672 
  5486.57      5123.7048    3587.3384   0.0001822632 
  5594.55      5235.4688    3586.2498   0.0001787455 
  5668.46      5323.508     3585.3307   0.0001764146 
  5723.61      5382.1428    3584.583    0.0001747151 
  5763.12      5411.1883    3584.0082   0.0001735172 
  5808.62      5414.9742    3583.608    0.0001721579 
  5842.6       5399.6419    3583.3841   0.0001711567 
  5906.81      5370.9353    3583.3378   0.000169296 
  5941.97      5333.2169    3583.4708   0.0001682942 
  5967.87      5289.8582    3583.7845   0.0001675639 
  5976.66      5243.9371    3584.2802   0.0001673174 
  5934.61      5197.8671    3584.9592   0.0001685032 
  5883.6       5152.0988    3585.8228   0.0001699641 
  5770.46      5104.4991    3586.8722   0.0001732966 
  5652.83      5051.1254    3588.1086   0.0001769026 
  5518.71      4988.4332    3589.533    0.0001812019 
  5388.42      4915.2201    3591.1465   0.0001855829 
  5273.55      4832.9801    3592.9499   0.0001896256 
  5166.16      4745.1659    3594.9441   0.0001935674 
  5080.36      4656.071     3597.1299   0.0001968361 
  4996.12      4569.8117    3599.5081   0.0002001555 
  4930.03      4489.7286    3602.0793   0.0002028384 
  4867.32      4417.768     3604.844    0.0002054518 
  4788.2       4354.6434    3607.8027   0.0002088469 
  4731.52      4300.1645    3610.9558   0.0002113489 
  4644.5       4253.7       3614.3037   0.0002153089 
  4581.42      4214.6137    3617.8465   0.0002182729 
  4499.04      4182.2247    3621.5844   0.0002222695 
  4436.8       4155.5379    3625.5174   0.0002253877 
  4376.23      4133.1571    3629.6454   0.000228507 
  4326.65      4113.2998    3633.9683   0.0002311262 
  4278.62      4094.273     3638.4858   0.0002337207 
  4222.97      4074.9888    3643.1976   0.0002368 
  4203.17      4055.2545    3648.1032   0.0002379161 
  4163.57      4035.75      3653.2019   0.0002401787 
  4135.93      4017.6115    3658.4932   0.0002417836 
  4112.5       4002.0316    3663.9761   0.0002431617 
  4081.44      3989.9678    3669.6498   0.0002450119 
  4068.79      3982.0305    3675.5133   0.0002457731 
  4041.77      3978.5419    3681.5652   0.0002474165 
  4032.66      3979.5687    3687.8045   0.0002479755 
  4014.4       3984.954     3694.2295   0.0002491032 
  4006.5       3994.3138    3700.8388   0.0002495946 
  3996.91      4006.9078    3707.6307   0.0002501926 
  3976.02      4021.517     3714.6032   0.0002515077 
  3973.34      4036.3494    3721.7546   0.0002516777 
  3960.74      4049.073     3729.0826   0.0002524782 
  3960.99      4057.2921    3736.5849   0.0002524621 
  3943.89      4059.2884    3744.2592   0.0002535568 
  3936.77      4054.7363    3752.1029   0.0002540152 
  3934.58      4044.7862    3760.1132   0.000254157 
  3911.3       4031.483     3768.2872   0.0002556694 
  3905.55      4016.9591    3776.622    0.0002560459 
  3879.56      4002.8746    3785.1142   0.0002577613 
  3873.43      3990.3051    3793.7604   0.000258169 
  3854.45      3979.8107    3802.5571   0.0002594405 
  3842.14      3971.5858    3811.5006   0.0002602716 
  3831.77      3965.6239    3820.5869   0.0002609759 
  3816.77      3961.7954    3829.8118   0.0002620017 
  3819.77      3959.9016    3839.1711   0.0002617958 
  3807.02      3959.7294    3848.6602   0.0002626722 
  3814.47      3961.0522    3858.2744   0.0002621596 
  3810.26      3963.6602    3868.0089   0.0002624493 
  3810.99      3967.3604    3877.8585   0.0002623991 
  3824.8       3971.9783    3887.8178   0.0002614513 
  3827.53      3977.3682    3897.8814   0.0002612654 
  3843.28      3983.4066    3908.0435   0.0002601944 
  3851.26      3989.9901    3918.298    0.0002596555 
  3879.17      3997.0362    3928.6388   0.000257787 
  3891.79      4004.4773    3939.0595   0.0002569513 
  3913.47      4012.2574    3949.5533   0.0002555272 
  3943.08      4020.3319    3960.1133   0.0002536084 
  3957.37      4028.6621    3970.7324   0.0002526933 
  3999.27      4037.2162    3981.4032   0.0002500455 
  4015.23      4045.9665    3992.1179   0.0002490521 
  4060.02      4054.8876    4002.8687   0         
  4084.91      0            0           0         
  4120.58      0            0           0         
  4161.89      0            0           0         
  4182.19      0            0           0         
  4222.21      0            0           0         
  4252.55      0            0           0         
         
#--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_CP2_CO2_pwd_11
_database_code_depnum_ccdc_archive 'CCDC 2017608'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;


# Information for histogram 11: 45 atm CO2
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_11
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.728(10)
_cell_length_b                   28.322(5)
_cell_length_c                   11.22(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.46(10)
_cell_angle_gamma                90
_cell_volume                     1486.4(14)
_cell_angle_dihedral             107.17(9)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.367(17) 0.1895(13) 0.581(5) 1.000 Uiso 0.004 4
O1 O 0.54(5) 0.1709(13) 0.751(10) 1.000 Uiso 0.015 4
O2 O 0.83(3) 0.1948(17) 0.914(12) 1.000 Uiso 0.015 4
O3 O 1.167(27) 0.294(7) 0.968(12) 1.000 Uiso 0.015 4
O4 O 0.73(4) 0.301(9) 1.032(9) 1.000 Uiso 0.015 4
N1 N 0.475(29) 0.2532(11) 0.652(4) 1.000 Uiso 0.015 4
N2 N 0.69(3) 0.3352(17) 0.763(13) 1.000 Uiso 0.015 4
N3 N 0.259(6) 0.1205(10) 0.5417(21) 1.000 Uiso 0.015 4
C1 C 0.679(26) 0.2008(13) 0.816(10) 1.000 Uiso 0.015 4
C2 C 0.65(4) 0.2510(12) 0.761(7) 1.000 Uiso 0.015 4
C3 C 0.415(31) 0.2959(14) 0.597(5) 1.000 Uiso 0.015 4
C4 C 0.51(3) 0.3370(21) 0.657(10) 1.000 Uiso 0.015 4
C5 C 0.745(20) 0.2923(16) 0.822(8) 1.000 Uiso 0.015 4
C6 C 0.887(27) 0.2923(26) 0.953(8) 1.000 Uiso 0.015 4
C7 C 0.088(7) 0.1009(8) 0.6251(31) 1.000 Uiso 0.015 4
C8 C 0.300(12) 0.0957(12) 0.4335(14) 1.000 Uiso 0.015 4
C9 C 0.190(20) 0.0484(17) 0.4154(23) 1.000 Uiso 0.015 4
C10 C -0.0258(24) 0.0537(8) 0.6064(30) 1.000 Uiso 0.015 4
C11 C 0.035(10) 0.0272(11) 0.5048(17) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375


_pd_proc_ls_prof_R_factor        0.12338
_pd_proc_ls_prof_wR_factor       0.18168
_gsas_proc_ls_prof_R_B_factor    0.20545
_gsas_proc_ls_prof_wR_B_factor   0.28443
_pd_proc_ls_prof_wR_expected     0.01049
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    9143.602, -16578.028, -38287.536, 213054.249, 143887.254, 
    -1.161168266e6, -298082.535, 3.160020188e6, 388425.411, -4.536493309e6, 
    -300108.991, 3.282471786e6, 102220.518, -944333.779, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 

_diffrn_ambient_temperature  300
_diffrn_ambient_pressure  100

# STRUCTURE FACTOR TABLE
loop_
   _refln_index_h
   _refln_index_k
   _refln_index_l
   _refln_F_squared_meas
   _refln_F_squared_calc
   _refln_phase_calc
   _refln_d_spacing
   _gsas_i100_meas
  0    2    0    62445.0596 62860.9569 180.0   14.16118 100.00 
  0    1    1    15257.9775 23314.1918 -180.0  10.33440 26.03  
  0    2    1    5004.1924  1546.6943  0.0     8.73596  6.10   
  0    3    1    24425.7861 7012.7913  -0.0    7.19137  20.16  
  0    4    0    5591.1639  1954.2592  0.0     7.08059  2.24   
  0    4    1    2223.8608  1324.6996  -180.0  5.96944  1.26   
  0    0    2    25718.2241 10311.5309 0.0     5.54985  6.31   
  0    1    2    19558.0288 8125.8628  180.0   5.44627  9.24   
  0    2    2    13.1533    16.2887    180.0   5.16720  0.01   
  0    5    1    17897.6804 5913.7098  -180.0  5.04545  7.25   
  0    3    2    89.5219    110.2307   -0.0    4.78439  0.03   
  1    0    0    27401.4919 9448.3157  180.0   4.67668  4.77   
  0    6    0    17686.9040 8875.5848  0.0     4.72039  3.13   
  1    1    0    1392.8088  212.5286   180.0   4.61420  0.47   
  1    2    0    54618.2438 22082.0265 -0.0    4.44078  17.12  
  1    1    -1   4524.9581  1424.8327  180.0   4.49841  1.46   
  0    4    2    652.5832   285.2124   0.0     4.36798  0.20   
  0    6    1    2879.6711  1028.3893  -0.0    4.34390  0.86   
  1    2    -1   27698.6675 9208.9718  0.0     4.33728  8.28   
  1    3    0    10479.1305 5460.2739  -180.0  4.19068  2.92   
  1    1    1    1852.7696  871.6479   180.0   4.05711  0.48   
  1    3    -1   103.1884   39.9133    -180.0  4.10337  0.03   
  1    2    1    23873.6213 9767.4329  -0.0    3.93772  5.87   
  0    5    2    3406.8111  1170.4134  0.0     3.96424  0.85   
  1    4    0    241.0333   96.8642    0.0     3.90232  0.06   
  1    3    1    21834.3873 8768.1284  -180.0  3.76020  4.89   
  1    4    -1   12112.3362 7031.1165  -180.0  3.83152  2.82   
  1    0    -2   61472.4830 28000.8572 0.0     3.86757  7.29   
  0    7    1    15903.5345 8040.3079  -0.0    3.80137  3.64   
  1    1    -2   73360.2758 42565.7230 180.0   3.83201  17.08  
  1    2    -2   46737.9307 15036.4426 180.0   3.73093  10.31  
  0    1    3    9193.2951  1119.2597  180.0   3.66873  1.96   
  1    5    0    84.6179    16.2376    0.0     3.60638  0.02   
  1    4    1    1296.2871  406.3694   0.0     3.54769  0.26   
  0    6    2    634.8074   157.7332   -0.0    3.59569  0.13   
  0    2    3    15200.5556 5152.2640  0.0     3.57973  3.08   
  1    5    -1   162.3397   51.6719    -0.0    3.55028  0.03   
  0    8    0    119439.9843 37317.1141 180.0   3.54030  11.85  
  1    3    -2   27067.4029 9267.8441  -0.0    3.57890  5.49   
  0    3    3    1577.6461  3695.8712  -0.0    3.44480  0.30   
  1    0    2    2355.7812  1500.2494  -180.0  3.34218  0.21   
  1    1    2    17.1804    8.8102     0.0     3.31915  0.00   
  1    5    1    2305.4137  1203.0977  -0.0    3.32095  0.40   
  0    8    1    83.6307    89.0488    180.0   3.37289  0.02   
  1    4    -2   554.0252   1015.6661  -0.0    3.39423  0.10   
  1    6    0    8497.0072  4491.4214  -180.0  3.32226  1.48   
  1    2    2    32304.6735 8264.4948  -0.0    3.25282  5.40   
  1    6    -1   10804.2516 3587.3344  -0.0    3.27825  1.83   
  0    4    3    25661.7186 8638.9014  -180.0  3.27919  4.36   
  0    7    2    4045.4518  1188.1663  -180.0  3.26944  0.68   
  1    3    2    12450.6966 7146.5250  -180.0  3.15058  1.95   
  1    5    -2   4262.8414  1551.3246  0.0     3.19407  0.69   
  1    6    1    14.7550    27.2184    180.0   3.09514  0.00   
  0    5    3    2740.7030  4842.1664  180.0   3.09765  0.41   
  1    4    2    514.2536   447.6069   0.0     3.02240  0.07   
  1    7    0    28.3902    59.2186    -0.0    3.05985  0.00   
  1    1    -3   312.7684   409.5769   -0.0    3.11565  0.05   
  0    9    1    308.9520   299.5413   -180.0  3.02760  0.04   
  1    7    -1   227.0961   209.9017   180.0   3.02536  0.03   
  1    2    -3   92.0798    193.4512   0.0     3.06059  0.01   
  0    8    2    11759.8898 6138.9971  180.0   2.98472  1.65   
  1    6    -2   7349.1566  3988.9393  0.0     2.99165  1.04   
  1    5    2    115.8579   71.1367    -180.0  2.87849  0.02   
  1    3    -3   120.2281   59.0473    0.0     2.97497  0.02   
  1    7    1    333.4663   202.4194   0.0     2.87966  0.04   
  0    6    3    2093.9461  2545.7924  -0.0    2.91199  0.28   
  1    8    0    2394.3147  1678.7766  0.0     2.82271  0.30   
  0    10   0    33397.7193 20667.6637 -0.0    2.83224  2.11   
  1    4    -3   3153.9819  2392.3817  180.0   2.86634  0.41   
  1    8    -1   43.5481    46.8550    180.0   2.79557  0.01   
  1    7    -2   7395.5470  7938.5878  -180.0  2.79575  0.91   
  1    6    2    1332.5028  1932.9697  -180.0  2.72769  0.16   
  0    0    4    398.2894   556.9764   -180.0  2.77492  0.02   
  1    1    3    29.8793    22.9028    0.0     2.70150  0.00   
  0    1    4    4210.3293  5833.8897  180.0   2.76170  0.50   
  0    10   1    1705.0421  1891.4673  -180.0  2.74431  0.20   
  0    9    2    577.2155   692.6628   -0.0    2.73747  0.07   
  0    7    3    321.2326   445.9294   -0.0    2.73041  0.04   
  1    2    3    21.2841    41.6616    -0.0    2.66537  0.00   
  0    2    4    13.9543    20.7101    -180.0  2.72314  0.00   
  1    8    1    238.6964   341.3640   180.0   2.67940  0.03   
  1    5    -3   1154.2216  1290.5930  180.0   2.74271  0.14   
  1    3    3    5154.6187  3576.7447  -180.0  2.60825  0.55   
  0    3    4    849.2463   1621.9431  -0.0    2.66230  0.09   
  1    9    0    1097.0036  730.0462   -0.0    2.61087  0.12   
  1    7    2    1038.0765  1617.7369  -0.0    2.57676  0.11   
  1    8    -2   3722.2130  2459.0284  180.0   2.61142  0.40   
  1    9    -1   82.4952    92.1269    -180.0  2.58935  0.01   
  1    4    3    5747.0158  3613.1378  0.0     2.53411  0.58   
  1    6    -3   1234.7009  816.6222   -0.0    2.61133  0.13   
  0    4    4    3.8115     5.0597     0.0     2.58360  0.00   
  0    8    3    4.7135     5.7790     0.0     2.55793  0.00   
  0    10   2    26214.0574 16269.8538 -0.0    2.52272  2.61   
  1    9    1    686.1642   678.0247   -180.0  2.49623  0.07   
  0    11   1    3075.2461  2168.2028  180.0   2.50816  0.30   
  1    0    -4   1455.3489  1735.3729  -0.0    2.55723  0.07   
  1    1    -4   662.5196   532.3217   180.0   2.54687  0.07   
  1    5    3    33.2582    25.3612    -0.0    2.44748  0.00   
  0    5    4    1713.3430  1968.6732  0.0     2.49197  0.17   
  1    2    -4   5349.5342  3438.7285  180.0   2.51653  0.53   
  1    8    2    6515.0929  5024.9638  0.0     2.43030  0.60   
  1    7    -3   81.8545    110.4872   -180.0  2.47799  0.01   
  1    10   0    233.5161   176.4463   180.0   2.42261  0.02   
  1    9    -2   5263.3707  4120.8451  -0.0    2.44098  0.49   
  1    3    -4   822.7381   788.5106   -0.0    2.46829  0.08   
  1    10   -1   3197.7435  2691.6924  -180.0  2.40538  0.29   
  0    9    3    361.7162   404.6054   -180.0  2.39712  0.03   
  1    6    3    2393.1602  2173.4469  180.0   2.35275  0.21   
  0    6    4    416.5592   554.5609   -0.0    2.39220  0.04   
  2    0    0    1350.8233  1542.2159  180.0   2.33834  0.06   
  2    1    0    3320.8477  4031.3026  -0.0    2.33041  0.28   
  2    1    -1   1203.2066  1119.0893  -0.0    2.35105  0.10   
  0    12   0    5735.9672  5088.2929  180.0   2.36020  0.25   
  1    4    -4   230.9449   195.4753   -0.0    2.40518  0.02   
  1    10   1    22.2277    26.9890    -0.0    2.33018  0.00   
  2    2    0    1830.8214  1419.5096  0.0     2.30710  0.15   
  2    2    -1   2260.6731  2720.8301  -180.0  2.32712  0.19   
  0    11   2    12.3993    14.5936    0.0     2.33565  0.00   
  1    8    -3   64.5593    64.3801    180.0   2.34691  0.01   
  1    9    2    1244.9147  872.3568   180.0   2.29113  0.10   
  0    12   1    7201.3566  5710.3425  -0.0    2.30858  0.60   
  2    3    0    2665.9726  1589.9142  180.0   2.26975  0.21   
  2    3    -1   9793.2456  6721.1994  180.0   2.28881  0.80   
  1    5    -4   121.3617   147.2527   0.0     2.33073  0.01   
  1    7    3    232.3487   112.7179   0.0     2.25383  0.02   
  1    0    4    53.8123    25.3863    180.0   2.24586  0.00   
  0    7    4    8468.9124  5791.3317  -180.0  2.28843  0.69   
  1    1    4    28613.2773 15160.5710 -0.0    2.23884  2.23   
  1    10   -2   2427.0866  1605.8203  -0.0    2.28505  0.20   
  2    0    -2   25384.3183 15897.8894 180.0   2.27812  1.03   
  1    11   0    4741.0681  2351.2195  180.0   2.25552  0.38   
  2    1    1    12.9568    14.1898    -0.0    2.21629  0.00   
  2    1    -2   31210.6042 18750.4744 -0.0    2.27079  2.51   
  1    2    4    3.2275     3.3745     -180.0  2.21814  0.00   
  2    4    0    44.7467    43.6740    -0.0    2.22039  0.00   
  2    4    -1   3367.6104  1812.0201  0.0     2.23822  0.26   
  0    10   3    6922.3650  3239.9354  -180.0  2.24896  0.54   
  2    2    1    246.4536   263.1279   -180.0  2.19620  0.02   
  2    2    -2   17208.2519 8058.2996  -0.0    2.24920  1.35   
  1    11   -1   4162.7363  2076.5728  0.0     2.24160  0.33   
  1    3    4    3758.6923  3320.1336  180.0   2.18489  0.28   
  1    6    -4   8939.6320  4181.8571  0.0     2.24848  0.70   
  2    3    1    614.7981   542.6547   180.0   2.16392  0.04   
  2    3    -2   1125.7848  1274.8145  180.0   2.21456  0.09   
  0    1    5    649.7111   751.0508   0.0     2.21315  0.05   
  1    9    -3   133.0219   127.7723   180.0   2.22087  0.01   
  1    11   1    9846.0216  8411.6086  0.0     2.18036  0.73   
  2    5    0    788.2982   698.3711   -180.0  2.16142  0.06   
  2    5    -1   4071.0803  3448.2732  -0.0    2.17785  0.30   
  1    10   2    16177.7663 14325.0455 180.0   2.16074  1.17   
  1    8    3    103.0112   85.4682    -0.0    2.15385  0.01   
  0    2    5    1970.2064  1970.6091  0.0     2.19315  0.15   
  0    8    4    1515.3979  1327.3840  0.0     2.18399  0.11   
  0    12   2    15789.6489 13469.8295 180.0   2.17195  1.16   
  1    4    4    2996.6411  1953.5962  0.0     2.14076  0.21   
  2    4    1    2800.8140  4397.0297  0.0     2.12102  0.20   
  2    4    -2   34.1756    29.5816    180.0   2.16864  0.00   
  0    3    5    675.7259   598.5092   -180.0  2.16100  0.05   
  0    13   1    21594.0059 14492.2049 -0.0    2.13785  1.53   
  1    11   -2   1590.7387  1051.0415  180.0   2.14326  0.11   
  1    7    -4   1691.1349  1498.2111  180.0   2.16167  0.12   
  2    6    0    17.7685    36.1607    180.0   2.09534  0.00   
  2    6    -1   340.3817   704.9263   180.0   2.11030  0.02   
  1    5    4    328.2185   772.8614   -180.0  2.08775  0.02   
  1    12   0    2244.1007  4632.8417  -180.0  2.10707  0.15   
  0    11   3    12.4250    25.1211    -180.0  2.11339  0.00   
  2    5    1    626.2731   1101.1327  -180.0  2.06943  0.04   
  0    4    5    3575.1690  6362.0206  180.0   2.11827  0.25   
  2    5    -2   0.5358     1.0802     -180.0  2.11359  0.00   
  2    0    2    1849.3346  1208.9422  0.0     2.04969  0.06   
  1    12   -1   5942.6908  12051.7324 0.0     2.09571  0.40   
  2    1    2    1420.2859  902.1079   -0.0    2.04435  0.09   
  2    1    -3   738.0021   1384.0338  0.0     2.11677  0.05   
  1    1    -5   357.9619   459.1989   -180.0  2.12455  0.03   
  1    10   -3   3.4914     7.0202     -0.0    2.10150  0.00   
  1    9    3    244.1882   185.4582   -180.0  2.05519  0.02   
  2    2    2    1054.2399  755.2258   180.0   2.02855  0.07   
  2    2    -3   568.5919   1137.1525  0.0     2.09925  0.04   
  0    9    4    2199.7418  5640.4094  -0.0    2.08133  0.15   
  1    2    -5   0.4180     0.8622     -0.0    2.10684  0.00   
  1    12   1    2781.3830  1764.4187  0.0     2.04541  0.18   
  1    11   2    117.8106   76.8938    -0.0    2.03968  0.01   
  0    5    5    18.7857    28.1804    -0.0    2.06688  0.00   
  1    6    4    1572.4828  1134.5460  -180.0  2.02803  0.10   
  2    3    2    448.2447   885.7492   180.0   2.00303  0.03   
  2    3    -3   4237.6890  8137.9168  -180.0  2.07100  0.28   
  2    7    0    5498.8705  4247.6813  0.0     2.02455  0.35   
  2    7    -1   1032.3088  682.5989   180.0   2.03804  0.07   
  2    6    1    244.0570   368.4395   180.0   2.01122  0.02   
  2    6    -2   4330.8397  2942.2456  -180.0  2.05168  0.28   
  1    8    -4   492.8796   1043.8524  -180.0  2.07300  0.03   
  1    3    -5   1916.4802  4785.3389  0.0     2.07829  0.13   
  0    13   2    2543.4964  1836.2645  -180.0  2.02798  0.16   
  0    14   0    9865.2064  7971.4401  -180.0  2.02303  0.31   
  2    4    2    1074.0752  2577.7434  -0.0    1.96886  0.06   
  2    4    -3   11494.5934 7877.7633  -180.0  2.03330  0.74   
  1    12   -2   12.6500    15.5303    180.0   2.01468  0.00   
  1    4    -5   2.3286     1.5139     0.0     2.04019  0.00   
  0    6    5    323.4169   549.7727   -0.0    2.00888  0.02   
  0    14   1    1862.9113  3930.1191  180.0   1.99024  0.11   
  0    12   3    4049.8116  8608.7784  0.0     1.98981  0.25   
  1    7    4    2813.6395  8280.3399  0.0     1.96364  0.17   
  1    13   0    114.4491   265.6631   -180.0  1.97487  0.01   
  2    7    1    5.2291     32.1069    -180.0  1.94837  0.00   
  1    10   3    231.3314   870.7603   0.0     1.95951  0.01   
  2    7    -2   1002.3206  2317.8196  0.0     1.98509  0.06   
  0    10   4    265.6987   633.4024   180.0   1.98212  0.02   
  1    11   -3   553.9694   1181.5016  -180.0  1.98963  0.03   
  2    8    0    209.4509   1193.7212  0.0     1.95116  0.01   
  2    8    -1   82.7416    249.1141   -180.0  1.96322  0.00   
  2    5    2    1008.2864  3225.0179  -180.0  1.92739  0.06   
  2    5    -3   3256.2070  7197.9253  -0.0    1.98772  0.20   
  1    13   -1   431.0573   1157.0383  180.0   1.96550  0.03   
  1    9    -4   1660.8528  3867.3853  -0.0    1.98460  0.10   
  1    5    -5   2661.9374  5332.0937  180.0   1.99416  0.16   
_reflns_number_total  215
_reflns_limit_h_min  1
_reflns_limit_h_max  1
_reflns_limit_k_min  5
_reflns_limit_k_max  5
_reflns_limit_l_min  -5
_reflns_limit_l_max  -5
_reflns_d_resolution_low    14.161
_reflns_d_resolution_high   1.927

# POWDER DATA TABLE
_pd_meas_2theta_range_min  1.00000
_pd_meas_2theta_range_max  21.99160
_pd_meas_2theta_range_inc  0.00791
_pd_proc_2theta_range_min  0.99926
_pd_proc_2theta_range_max  21.99086
_pd_proc_2theta_range_inc  0.00791
_pd_proc_number_of_points  2500

loop_
   _pd_meas_intensity_total
   _pd_calc_intensity_total
   _pd_proc_intensity_bkg_calc
   _pd_proc_ls_weight
  10245.1      10246.2971   10224.8866  0.0000976078 
  10085.3      10163.8926   10142.3094  0.0000991554 
  9903.69      10083.4056   10061.6474  0.0001009724 
  9863.82      10004.7962   9982.8609   0.0001013805 
  9729.91      9928.0253    9905.9106   0.0001027759 
  9488.05      9853.0545    9830.7582   0.0001053958 
  9870.46      9779.846     9757.3658   0.0001013124 
  9452.79      9708.3627    9685.6962   0.0001057888 
  9381.24      9638.5681    9615.713    0.0001065957 
  9545.24      9570.4263    9547.3801   0.0001047641 
  9173.59      9503.9021    9480.6624   0.0001090085 
  9367.93      9438.9609    9415.525    0.0001067471 
  9329.18      9375.5685    9351.934    0.0001071905 
  9086.33      9313.6916    9289.8558   0.0001100555 
  9114.81      9253.2973    9229.2576   0.0001097116 
  9008.05      9194.3533    9170.107    0.0001110117 
  8943.72      9136.828     9112.3722   0.0001118104 
  9083.18      9080.69      9056.0221   0.0001100936 
  8755.12      9025.909     9001.026    0.0001142189 
  8880.22      8972.4547    8947.3538   0.0001126099 
  8865.07      8920.2978    8894.976    0.0001128023 
  8600.11      8869.4091    8843.8634   0.0001162775 
  8682.84      8819.7604    8793.9877   0.0001151696 
  8685.1       8771.3235    8745.3207   0.0001151397 
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  5137.18      4861.3234    4329.6791   0.0001946595 
  5159.64      4870.8795    4326.1034   0.0001938122 
  5186.72      4879.6102    4322.5549   0.0001928 
  5224.41      4887.0764    4319.0352   0.0001914091 
  5261.19      4892.9425    4315.5456   0.0001900714 
  5299.1       4897.0158    4312.0876   0.0001887114 
  5338.12      4899.2269    4308.6628   0.0001873321 
  5350.82      4899.5972    4305.2724   0.0001868872 
  5361         4898.1773    4301.9181   0.0001865326 
  5378.95      4894.9936    4298.6012   0.00018591 
  5390.52      4890.0256    4295.3233   0.0001855112 
  5427.76      4883.1872    4292.0856   0.0001842382 
  5464.07      4874.3648    4288.8898   0.0001830135 
  5497.9       4863.4464    4285.7372   0.0001818873 
  5510.37      4850.3571    4282.6293   0.0001814759 
  5488.56      4835.1355    4279.5675   0.0001821972 
  5417.33      4817.9495    4276.5532   0.0001845928 
  5311.73      4799.1061    4273.5878   0.0001882627 
  5188.35      4779.0665    4270.6729   0.0001927395 
  5049.71      4758.3625    4267.8096   0.0001980312 
  4929.43      4737.5616    4264.9995   0.0002028632 
  4813.99      4717.2115    4262.2439   0.000207728 
  4715.61      4697.7807    4259.5441   0.0002120616 
  4625.64      4679.6579    4256.9016   0.000216186 
  4546.34      4663.1166    4254.3177   0.0002199568 
  4480.71      4648.3421    4251.7936   0.000223179 
  4425.4       4635.4363    4249.3308   0.0002259681 
  4374.6       4624.4358    4246.9304   0.0002285927 
  4338.16      4615.3304    4244.5938   0.0002305125 
  4301.83      4608.0816    4242.3223   0.0002324595 
  4274.88      4602.6331    4240.1169   0.0002339245 
  4239.4       4598.9326    4237.9791   0.0002358823 
  4228.7       4596.934     4235.9099   0.000236479 
  4206.66      4596.6079    4233.9105   0.0002377181 
  4206.65      4597.9573    4231.9821   0.0002377188 
  4195.42      4600.9974    4230.1258   0.0002383556 
  4181.85      4605.7704    4228.3428   0.0002391288 
  4183.01      4612.3373    4226.6339   0.0002390623 
  4187.9       4620.7642    4225.0004   0.0002387831 
  4195.89      4631.1294    4223.4431   0.0002383284 
  4220.4       4643.5244    4221.9632   0.0002369444 
  4262.96      4658.0348    4220.5614   0.0002345784 
  4294.66      4674.7616    4219.2388   0.0002328477 
  4331.86      4693.7922    4217.9962   0.0002308475 
  4380.02      4715.188     4216.8344   0.0002283096 
  4433.39      4738.9753    4215.7542   0.0002255611 
  4477.15      4765.0917    4214.7565   0.0002233564 
  4533.12      4793.3759    4213.8418   0.0002205983 
  4589.9       4823.5557    4213.0109   0.0002178697 
  4636.91      4855.2002    4212.2645   0.0002156606 
  4665.47      4887.7353    4211.603    0.0002143403 
  4695.82      4920.4701    4211.0271   0.0002129557 
  4697.31      4952.572     4210.5372   0.000212888 
  4712.96      4983.1127    4210.1337   0.0002121809 
  4694.31      5011.1181    4209.8171   0.0002130241 
  4683.18      5035.5572    4209.5877   0.0002135305 
  4659.6       5055.4586    4209.4458   0.0002146105 
  4614.37      5069.9465    4209.3915   0.000216714 
  4575.21      5078.3413    4209.4251   0.0002185692 
  4532.27      5080.2547    4209.5466   0.0002206402 
  4498.99      5075.6206    4209.756    0.0002222722 
  4458.89      5064.7046    4210.0535   0.0002242712 
  4426.23      5048.0643    4210.4388   0.000225926 
  4396.84      5026.4991    4210.9118   0.0002274359 
  4375.79      5000.9608    4211.4723   0.0002285305 
  4355.1       4972.4716    4212.1199   0.0002296157 
  4338.77      4942.0952    4212.8544   0.0002304803 
  4331.62      4910.8577    4213.6752   0.0002308601 
  4328.21      4879.6974    4214.5818   0.0002310426 
  4320.46      4849.4575    4215.5736   0.0002314569 
  4331.74      4820.8211    4216.6499   0.0002308538 
  4331.3       4794.3414    4217.81     0.0002308777 
  4349.04      4770.4282    4219.053    0.0002299355 
  4361.94      4749.3403    4220.3778   0.0002292557 
  4380.91      4731.2328    4221.7836   0.0002282634 
  4400.92      4716.1672    4223.2692   0.0002272254 
  4415.04      4704.1103    4224.8332   0.000226499 
  4435.99      4694.9796    4226.4745   0.000225429 
  4456.14      4688.6303    4228.1915   0.0002244096 
  4483.62      4684.8599    4229.9827   0.0002230343 
  4510.59      4683.4305    4231.8466   0.0002217007 
  4541.7       4683.9985    4233.7813   0.0002201821 
  4560.67      4686.2977    4235.785    0.0002192662 
  4578.75      4689.8971    4237.8558   0.0002184 
  4588.21      4694.3536    4239.9915   0.0002179501 
  4582.94      4699.1917    4242.19     0.0002182 
  4569.42      4703.919     4244.4489   0.0002188461 
  4553.85      4708.0113    4246.7658   0.0002195945 
  4531.47      4710.9599    4249.1381   0.0002206789 
  4495.46      4712.2778    4251.5632   0.0002224466 
  4450.51      4711.5457    4254.0381   0.0002246936 
  4429.07      4708.4744    4256.56     0.0002257814 
  4371.88      4702.931     4259.1257   0.0002287345 
  4337.77      4694.9748    4261.732    0.0002305335 
  4301.1       4684.8493    4264.3755   0.0002324985 
  4259.72      4672.9373    4267.0527   0.0002347574 
  4231.1       4659.7179    4269.7598   0.0002363452 
  4192.46      4645.6904    4272.4931   0.0002385235 
  4174.83      4631.3299    4275.2485   0.0002395309 
  4144.77      4617.0554    4278.0219   0.0002412678 
  4128.7       4603.1956    4280.809    0.0002422067 
  4126.37      4589.9965    4283.6053   0.000242344 
  4101.89      4577.609     4286.4062   0.0002437901 
  4108.23      4566.1153    4289.2068   0.0002434136 
  4101         4555.5242    4292.0021   0.0002438434 
  4114.65      4545.7928    4294.787    0.0002430336 
  4106.81      4536.8475    4297.5561   0.000243498 
  4115.67      4528.6014    4300.3038   0.0002429745 
  4126.99      4520.9652    4303.0244   0.000242307 
  4125.26      4513.866     4305.712    0.0002424089 
  4149.5       4507.2569    4308.3605   0.000240993 
  4147.39      4501.1094    4310.9635   0.000241115 
  4167.31      4495.4181    4313.5144   0.000239963 
  4159.22      4490.1884    4316.0066   0.0002404298 
  4167.19      4485.4327    4318.433    0.0002399697 
  4170.69      4481.161     4320.7865   0.0002397683 
  4168.2       4477.3791    4323.0597   0.0002399117 
  4158.95      4474.0858    4325.245    0.0002404455 
  4151.55      4471.2748    4327.3345   0.0002408741 
  4155.29      4468.9332    4329.3201   0.0002406574 
  4142.39      4466.9869    4331.1935   0.0002414065 
  4141.23      4465.5355    4332.9461   0.0002414741 
  4138.08      4464.5003    4334.5692   0.000241658 
  4129.31      4463.8618    4336.0536   0.0002421713 
  4131.25      4463.6032    4337.39     0.0002420575 
  4117.36      4463.7037    4338.5689   0.0002428738 
  4122.21      4464.1429    4339.5803   0.0002425879 
  4119.28      4464.8999    4340.4143   0.000242761 
  4122.43      4465.9471    4341.0603   0.000242575 
  4125.2       4467.2491    4341.5077   0.0002424126 
  4114.76      4468.7618    4341.7456   0.0002430275 
  4126.72      4470.4218    4341.7627   0.0002423236 
  4119.15      4472.1444    4341.5475   0.0002427686 
  4137.76      4473.8212    4341.0881   0.0002416768 
  4135.81      4475.3091    4340.3725   0.0002417903 
  4138.61      4476.4397    4339.3881   0.0002416265 
  4155.26      4477.0146    4338.1221   0.0002406589 
  4154.37      4476.8223    4336.5617   0.0002407104 
  4174.81      4475.6592    4334.6932   0.0002395324 
  4178.84      4473.3482    4332.5029   0.0002393012 
  4197.1       4469.5947    4329.9769   0.00023826 
  4210.97      4464.6609    4327.1007   0.0002374749 
  4217.3       4458.4552    4323.8595   0.0002371188 
  4240.99      4451.0423    4320.2382   0.0002357939 
  4248.48      4442.5623    4316.2213   0.000235378 
  4273.7       4433.1835    4311.7931   0.0002339889 
  4277.6       4423.0722    4306.9372   0.0002337757 
  4297.36      4412.3807    4301.6372   0.0002327007 
  4306.11      4401.2344    4295.8761   0.0002322279 
  4319.46      4389.7231    4289.6364   0.0002315104 
  4339.86      4377.9092    4282.9005   0.0002304223 
  4340.4       4365.8281    4275.6503   0.0002303936 
  4362.75      4353.4894    4267.8671   0.0002292133 
  4357.81      4340.8894    4259.532    0.0002294731 
  4375.47      4328.0115    4250.6257   0.0002285471 
  4371.59      4314.8275    4241.1283   0.0002287497 
  4379.92      4301.3062    4231.0196   0.0002283144 
  4384.49      4287.4125    4220.2788   0.0002280766 
  4373.46      4273.0752    4208.885    0.0002286515 
  4378.39      4258.3196    4196.8165   0.0002283945 
  4363.29      4243.0732    4184.0512   0.0002291849 
  4365.15      4227.297     4170.5667   0         
  4355.24      0            0           0         
  4342.82      0            0           0         
  4340.19      0            0           0         
  4332.43      0            0           0         
  4327.1       0            0           0         
  4323.7       0            0           0 
#--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_CP2_CO2_pwd_25
_database_code_depnum_ccdc_archive 'CCDC 2017627'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 25: 0 atm CO2 depres
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_25
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.717(4)
_cell_length_b                   27.976(3)
_cell_length_c                   11.081(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.48(5)
_cell_angle_gamma                90
_cell_volume                     1449.7(6)
_cell_angle_dihedral             108.01(8)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.365(10) 0.1891(12) 0.582(4) 1.000 Uiso 0.004 4
O1 O 0.54(3) 0.1709(15) 0.751(7) 1.000 Uiso 0.015 4
O2 O 0.827(25) 0.1949(16) 0.915(10) 1.000 Uiso 0.015 4
O3 O 1.155(19) 0.294(5) 0.976(8) 1.000 Uiso 0.015 4
O4 O 0.714(24) 0.306(5) 1.031(6) 1.000 Uiso 0.015 4
N1 N 0.476(25) 0.2531(10) 0.652(8) 1.000 Uiso 0.015 4
N2 N 0.692(22) 0.3352(16) 0.762(7) 1.000 Uiso 0.015 4
N3 N 0.259(15) 0.1205(11) 0.542(6) 1.000 Uiso 0.015 4
C1 C 0.678(18) 0.2008(12) 0.816(10) 1.000 Uiso 0.015 4
C2 C 0.649(22) 0.2510(10) 0.761(7) 1.000 Uiso 0.015 4
C3 C 0.415(28) 0.2958(15) 0.597(8) 1.000 Uiso 0.015 4
C4 C 0.510(30) 0.3369(19) 0.657(9) 1.000 Uiso 0.015 4
C5 C 0.743(13) 0.2927(15) 0.823(5) 1.000 Uiso 0.015 4
C6 C 0.876(18) 0.2942(21) 0.956(5) 1.000 Uiso 0.015 4
C7 C 0.088(22) 0.1009(18) 0.625(7) 1.000 Uiso 0.015 4
C8 C 0.300(13) 0.0957(12) 0.434(6) 1.000 Uiso 0.015 4
C9 C 0.190(28) 0.0483(16) 0.4155(28) 1.000 Uiso 0.015 4
C10 C -0.026(8) 0.0537(12) 0.606(4) 1.000 Uiso 0.015 4
C11 C 0.035(16) 0.0272(14) 0.5048(26) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.11059
_pd_proc_ls_prof_wR_factor       0.16318
_gsas_proc_ls_prof_R_B_factor    0.16402
_gsas_proc_ls_prof_wR_B_factor   0.23118
_pd_proc_ls_prof_wR_expected     0.01136
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    7338.115, -13616.768, -29463.900, 176867.233, 102578.761, 
    -957250.252, -206406.824, 2.614938602e6, 289429.897, -3.797134078e6, 
    -261561.736, 2.794860893e6, 103809.861, -821445.981, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         13.988
_reflns_d_resolution_high        1.931

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00788
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00788
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
8556.06 8522.1413 8504.527 0.0001168762
8405.74 8416.9967 8399.2419 0.0001189664
8187.63 8314.1976 8296.3006 0.0001221355
8091.99 8213.7001 8195.6591 0.000123579
7973.69 8115.4606 8097.2739 0.0001254125
7713.8 8019.4367 8001.1025 0.0001296379
8013.76 7925.5864 7907.1027 0.0001247854
7628.74 7833.8681 7815.2332 0.0001310831
7502.85 7744.2414 7725.4533 0.0001332827
7598.49 7656.6661 7637.7229 0.0001316051
7296.44 7571.1029 7552.0025 0.0001370531
7422.39 7487.5129 7468.2534 0.0001347275
7328.79 7405.8579 7386.4373 0.0001364483
7123.31 7326.1005 7306.5166 0.0001403842
7091.95 7248.2036 7228.4544 0.000141005
6980.5 7172.1309 7152.2142 0.0001432562
6893.78 7097.8465 7077.7601 0.0001450583
7018.46 7025.3154 7005.0571 0.0001424816
6713.97 6954.5028 6934.0703 0.0001489432
6786.76 6885.3748 6864.7657 0.0001473457
6716.13 6817.8977 6797.1098 0.0001488953
6506.23 6752.0386 6731.0694 0.0001536989
6512.7 6687.7651 6666.6123 0.0001535462
6530.4 6625.0454 6603.7063 0.0001531299
6293.07 6563.848 6542.3202 0.0001589048
6427.12 6504.1421 6482.423 0.0001555908
6200.41 6445.8973 6423.9844 0.0001612796
6230.33 6389.084 6366.9744 0.0001605053
6201.04 6333.6727 6311.3638 0.0001612632
6143 6279.6346 6257.1236 0.0001627869
6080.04 6226.9414 6204.2255 0.0001644726
6063.77 6175.5652 6152.6415 0.000164914
5939.33 6125.4786 6102.3442 0.0001683689
5993.26 6076.6548 6053.3066 0.0001668543
5872.68 6029.0672 6005.5023 0.0001702801
5833.17 5982.6899 5958.905 0.0001714333
5864.98 5937.4973 5913.4894 0.0001705038
5745.34 5893.4643 5869.2301 0.0001740542
5744.79 5850.5663 5826.1024 0.0001740707
5736.46 5808.7789 5784.082 0.0001743236
5629.79 5768.0784 5743.1451 0.0001776266
5615.4 5728.4413 5703.2681 0.0001780816
5647.01 5689.8447 5664.4281 0.0001770848
5503.51 5652.266 5626.6023 0.0001817024
5543.27 5615.6831 5589.7685 0.0001803986
5432.22 5580.074 5553.9048 0.0001840868
5424.92 5545.4176 5518.9898 0.0001843343
5437.47 5511.6926 5485.0024 0.0001839091
5406.06 5478.8786 5451.9219 0.0001849777
5298.87 5446.9553 5419.728 0.0001887192
5393.62 5415.9027 5388.4006 0.0001854041
5241.94 5385.7014 5357.9202 0.0001907688
5279.06 5356.3322 5328.2675 0.0001894274
5247 5327.7763 5299.4236 0.000190585
5212.78 5300.0153 5271.37 0.0001918361
5204.14 5273.6589 5244.7164 0.0001921543
5202.17 5247.4371 5218.1926 0.0001922273
5146.65 5221.9568 5192.4054 0.0001943009
5179.72 5197.201 5167.3377 0.0001930605
5054.02 5173.1529 5142.9726 0.0001978619
5122.16 5149.7959 5119.2934 0.0001952305
5079.68 5127.114 5096.284 0.0001968626
5037.41 5105.4129 5073.9283 0.0001985148
5066.86 5084.0352 5052.2108 0.0001973608
4978.48 5063.2859 5031.116 0.0002008648
4937.05 5043.1502 5010.6289 0.0002025498
4999.99 5023.6133 4990.7347 0.0002000004
4931.89 5004.6611 4971.4189 0.0002027621
4946.78 4986.2793 4952.6674 0.0002021514
4955.08 4968.4542 4934.4663 0.0002018133
4839.91 4951.2041 4916.8017 0.0002066152
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4472.36 4219.3432 3079.3948 0.0002235956
4367.58 4175.1658 3080.9632 0.0002289595
4251.33 4125.3307 3082.5458 0.00023522
4148.43 4070.3974 3084.1381 0.0002410551
4056.4 4012.1636 3085.7358 0.0002465238
3982.71 3953.0378 3087.3343 0.0002510854
3919.06 3895.4054 3088.9288 0.0002551632
3849.95 3841.0927 3090.5144 0.0002597433
3819.96 3791.1678 3092.0861 0.0002617831
3758.2 3746.0612 3093.6384 0.0002660845
3716 3705.6709 3095.1661 0.0002691066
3655.56 3669.6717 3096.6635 0.0002735561
3588.13 3637.6749 3098.1248 0.0002786967
3545.93 3609.274 3099.544 0.0002820136
3482.45 3584.0682 3100.9149 0.000287154
3427.53 3561.5781 3102.2311 0.0002917554
3387.69 3541.1842 3103.4861 0.000295186
3336.73 3522.2181 3104.6731 0.000299695
3312.49 3504.0641 3105.7851 0.000301887
3282.29 3486.311 3106.8149 0.0003046651
3249.46 3468.871 3107.7551 0.0003077438
3234.68 3451.9652 3108.598 0.000309149
3205 3435.993 3109.336 0.0003120127
3189.65 3421.4106 3109.9608 0.0003135139
3170.12 3408.6236 3110.4642 0.0003154457
3153.1 3397.9088 3110.8377 0.0003171479
3144.47 3389.4103 3111.0725 0.0003180183
3121.41 3383.1432 3111.1596 0.0003203678
3120.1 3379.0064 3111.0897 0.0003205032
3113.87 3376.7561 3110.8534 0.0003211433
3103.37 3376.0022 3110.4409 0.0003222303
3112.95 3376.1595 3109.8422 0.0003212389
3094.17 3376.4378 3109.047 0.0003231892
3102.76 3375.8873 3108.0449 0.000322294
3102.61 3373.4992 3106.8249 0.000322309
3092.84 3368.4146 3105.376 0.0003233275
3109.3 3360.1423 3103.6869 0.0003216158
3081.66 3348.686 3101.7459 0.0003245004
3084.75 3334.518 3099.541 0.0003241757
3063.77 3318.3958 3097.0601 0.0003263945
3050.29 3301.1544 3094.2906 0.0003278369
3043.36 3283.5133 3091.2196 0.0003285837
3022.72 3266.0141 3087.834 0.0003308275
3020.31 3249.0019 3084.1205 0.0003310912
3009.05 3232.6502 3080.0651 0.0003323309
3001.56 3217.0183 3075.6538 0.00033316
2996.94 3202.1037 3070.8721 0.0003336739
2994.97 3187.8337 3065.7054 0.0003338934
2990.75 3174.1228 3060.1384 0.0003343649
2996.84 3160.8716 3054.1558 0.0003336848
3005.98 3147.9725 3047.7418 0.0003326692
3004.13 3135.3238 3040.8801 0.0003328744
3018.57 3122.8271 3033.5542 0.0003312829
3025.24 3110.3871 3025.7474 0.0003305521
3056.19 3097.9003 3017.4422 0.000327205
3063.09 3085.3233 3008.6211 0.0003264676
3092.9 3072.566 2999.2661 0.0003233205
3112.41 3059.5634 2989.3588 0.0003212942
3132.41 3046.255 2978.8802 0.0003192434
3170.53 3032.588 2967.8113 0.0003154053
3179.85 3018.5137 2956.1323 0.0003144798
3222.79 3003.9868 2943.8233 0
3234.95 0 0 0
3256.13 0 0 0
3287.44 0 0 0
3287.11 0 0 0
3320.94 0 0 0
3340.47 0 0 0
#--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_CP2_CO2_pwd_20
_database_code_depnum_ccdc_archive 'CCDC 2017632'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 20: 15 atm CO2 depres
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_20
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.724(6)
_cell_length_b                   28.155(4)
_cell_length_c                   11.155(22)
_cell_angle_alpha                90
_cell_angle_beta                 97.96(7)
_cell_angle_gamma                90
_cell_volume                     1469.4(9)
_cell_angle_dihedral             108.84(1)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.365(14) 0.1894(13) 0.581(5) 1.000 Uiso 0.004 4
O1 O 0.54(4) 0.1709(18) 0.751(8) 1.000 Uiso 0.015 4
O2 O 0.824(30) 0.1949(15) 0.915(12) 1.000 Uiso 0.015 4
O3 O 1.168(23) 0.291(6) 0.969(10) 1.000 Uiso 0.015 4
O4 O 0.736(29) 0.305(6) 1.032(8) 1.000 Uiso 0.015 4
N1 N 0.48(3) 0.2531(9) 0.652(10) 1.000 Uiso 0.015 4
N2 N 0.692(30) 0.3352(20) 0.763(10) 1.000 Uiso 0.015 4
N3 N 0.259(11) 0.1205(10) 0.542(3) 1.000 Uiso 0.015 4
C1 C 0.676(23) 0.2008(11) 0.817(10) 1.000 Uiso 0.015 4
C2 C 0.645(30) 0.2510(10) 0.762(9) 1.000 Uiso 0.015 4
C3 C 0.42(4) 0.2958(16) 0.597(10) 1.000 Uiso 0.015 4
C4 C 0.51(4) 0.3369(22) 0.656(12) 1.000 Uiso 0.015 4
C5 C 0.744(18) 0.2924(20) 0.822(7) 1.000 Uiso 0.015 4
C6 C 0.888(23) 0.2928(27) 0.953(7) 1.000 Uiso 0.015 4
C7 C 0.088(6) 0.1009(13) 0.6252(25) 1.000 Uiso 0.015 4
C8 C 0.300(14) 0.0957(13) 0.433(3) 1.000 Uiso 0.015 4
C9 C 0.190(19) 0.0484(18) 0.4155(23) 1.000 Uiso 0.015 4
C10 C -0.0258(25) 0.0537(14) 0.6065(26) 1.000 Uiso 0.015 4
C11 C 0.035(9) 0.0272(18) 0.5048(18) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.11759
_pd_proc_ls_prof_wR_factor       0.17752
_gsas_proc_ls_prof_R_B_factor    0.18527
_gsas_proc_ls_prof_wR_B_factor   0.26897
_pd_proc_ls_prof_wR_expected     0.01099
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    8587.667, -17389.419, -45273.430, 237563.343, 225054.347, 
    -1.304266649e6, -648738.820, 3.550355610e6, 1.076236320e6, 
    -5.097429139e6, -929897.196, 3.698509304e6, 320342.323, -1.070110929e6, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         14.077
_reflns_d_resolution_high        1.930

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00790
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00790
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
8935.27 9098.0032 9079.0919 0.0001119159
8744.25 8978.9037 8959.8399 0.0001143609
8587.87 8862.7533 8843.5351 0.0001164432
8508.84 8749.4929 8730.1183 0.0001175248
8348.46 8639.064 8619.5312 0.0001197826
8104.41 8531.4093 8511.7162 0.0001233896
8411.27 8426.4724 8406.617 0.000118888
8041.92 8324.1977 8304.178 0.0001243483
7924.69 8224.5307 8204.3445 0.000126188
7991.46 8127.4176 8107.0628 0.0001251335
7690.36 8032.8056 8012.28 0.0001300329
7798.99 7940.6427 7919.9441 0.0001282217
7741.89 7850.8778 7830.004 0.0001291675
7528.13 7763.4606 7742.4093 0.0001328351
7517.42 7678.3417 7657.1106 0.0001330242
7387.42 7595.7478 7574.0592 0.0001353653
7299.82 7515.0816 7493.2074 0.0001369896
7427.6 7436.5703 7414.5081 0.0001346331
7088.98 7360.1678 7337.915 0.000141064
7193.23 7285.8287 7263.3828 0.0001390196
7123.6 7213.5083 7190.8667 0.0001403785
6951.04 7143.1628 7120.3228 0.0001438634
6933.43 7074.7837 7051.708 0.0001442288
6965.02 7008.2595 6984.9799 0.0001435746
6724.71 6943.583 6920.0967 0.000148705
6847.92 6880.7133 6857.0174 0.0001460296
6629.76 6819.6103 6795.702 0.0001508348
6648.11 6760.2344 6736.1106 0.0001504188
6613.68 6702.5468 6678.2046 0.0001512019
6561.76 6646.5094 6621.9457 0.0001523981
6460.38 6592.0848 6567.2964 0.0001547896
6481.2 6539.2361 6514.2199 0.0001542924
6333.42 6487.9272 6462.6799 0.0001578925
6409.45 6438.1227 6412.641 0.0001560194
6266.27 6389.7876 6364.0682 0.0001595845
6251.85 6342.8879 6316.9273 0.0001599528
6296.44 6297.3899 6271.1845 0.0001588199
6157.46 6253.2606 6226.8069 0.0001624046
6155.92 6210.4676 6183.762 0.0001624451
6173.44 6168.9793 6142.018 0.0001619844
6037.14 6128.7643 6101.5435 0.0001656415
6046.84 6089.792 6062.3079 0.0001653753
6049.77 6052.0325 6024.281 0.0001652954
5943.73 6015.4562 5987.4334 0.0001682445
5974.3 5980.0343 5951.7359 0.0001673836
5894.98 5945.7382 5917.1602 0.0001696357
5871.98 5912.5403 5883.6783 0.0001703005
5878.34 5880.4131 5851.2627 0.0001701158
5828.58 5849.33 5819.8867 0.0001715685
5736.31 5819.2645 5789.5238 0.0001743282
5865.57 5790.1911 5760.1482 0.0001704865
5675.83 5762.0843 5731.7346 0.0001761857
5713.74 5734.9195 5704.258 0.0001750166
5683.86 5708.6723 5677.6941 0.0001759367
5656.96 5683.319 5652.0189 0.0001767732
5656.33 5659.5268 5627.8997 0.000176793
5648.52 5635.8955 5603.9361 0.0001770372
5565.02 5613.0896 5580.7923 0.0001796937
5624.51 5591.087 5558.4464 0.0001777934
5486.05 5569.8662 5536.8766 0.0001822804
5539.73 5549.4063 5516.0618 0.0001805145
5522.91 5529.6864 5495.9813 0.0001810639
5496.11 5510.6866 5476.6146 0.0001819466
5495.65 5492.3869 5457.9418 0.0001819623
5414.47 5474.768 5439.9435 0.0001846902
5364.45 5457.811 5422.6005 0.0001864124
5460.52 5441.4972 5405.8941 0.0001831324
5363.96 5425.8085 5389.806 0.0001864292
5391.27 5410.7271 5374.3183 0.0001854849
5428.79 5396.2357 5359.4133 0.0001842032
5284.98 5382.3172 5345.0739 0.0001892158
5334.13 5368.9549 5331.2833 0.0001874721
5338.47 5356.1327 5318.025 0.0001873198
5301.46 5343.8345 5305.2829 0.0001886274
5275.35 5332.0448 5293.0413 0.0001895609
5296.94 5320.7484 5281.2847 0.0001887881
5210.58 5309.9305 5269.998 0.0001919169
5279.07 5299.5764 5259.1666 0.0001894274
5180.82 5289.6721 5248.7761 0.0001930197
5223.68 5280.2036 5238.8122 0.0001914361
5216.76 5271.1575 5229.2613 0.0001916896
5176.11 5262.5204 5220.1099 0.0001931952
5168.27 5254.2796 5211.3449 0.0001934882
5194.52 5246.4223 5202.9533 0.0001925107
5149.87 5238.9364 5194.9227 0.0001941796
5202.1 5231.8097 5187.2407 0.00019223
5137.14 5225.0307 5179.8955 0.0001946611
5123.79 5218.588 5172.8752 0.0001951683
5150.12 5212.4703 5166.1685 0.0001941704
5087.57 5206.6669 5159.7643 0.0001965575
5134.21 5201.1673 5153.6516 0.0001947719
5118.89 5195.9611 5147.8199 0.000195355
5053.58 5191.0384 5142.2588 0.0001978797
5104.99 5186.3894 5136.9581 0.0001958868
5086.75 5182.0046 5131.9081 0.0001965895
5009.22 5177.8748 5127.0992 0.0001996321
5113.45 5173.9911 5122.5219 0.0001955626
5016.03 5170.3448 5118.1672 0.0001993611
5048.83 5166.9273 5114.0261 0.0001980658
5040.32 5163.7304 5110.09 0.0001984002
5029.28 5160.7463 5106.3504 0.0001988357
4998.37 5157.9671 5102.7992 0.0002000655
5067.41 5155.3854 5099.4283 0.0001973397
4975.53 5153.0298 5096.2299 0.0002009838
5017.34 5150.8214 5093.1965 0.0001993087
5008.61 5148.7894 5090.3206 0.0001996558
4969.03 5146.9271 5087.5951 0.0002012468
5033.73 5145.2281 5085.013 0.0001986598
4982.71 5143.6863 5082.5676 0.0002006941
4966.67 5142.2957 5080.2522 0.0002013422
5009.7 5141.0507 5078.0604 0.0001996129
4954.13 5139.9456 5075.986 0.0002018517
4995.96 5138.9753 5074.023 0.0002001618
4987.76 5138.1345 5072.1654 0.0002004907
4900.71 5137.4184 5070.4076 0.0002040519
4991.01 5136.8223 5068.7441 0.0002003601
4931.17 5136.3416 5067.1695 0.0002027916
4943.16 5135.9722 5065.6785 0.0002022998
4965.63 5135.7099 5064.2662 0.0002013839
4924.59 5135.5508 5062.9277 0.0002030627
4937.4 5135.4912 5061.6582 0.0002025359
4930.3 5135.5277 5060.4532 0.0002028274
4882.06 5135.6568 5059.3082 0.0002048312
4945.59 5135.8755 5058.2189 0.0002022003
4929.16 5136.1808 5057.1813 0.0002028742
4894.79 5136.5702 5056.1912 0.0002042987
4889.65 5137.0409 5055.2448 0.0002045138
4915.52 5137.5907 5054.3384 0.0002034371
4888 5138.2175 5053.4684 0.0002045828
4916.3 5138.9193 5052.6313 0.0002034052
4886.98 5139.6944 5051.8236 0.0002046256
4916.95 5140.5412 5051.0423 0.0002033779
4930 5141.4584 5050.2841 0.0002028395
4885.48 5142.4449 5049.5461 0.0002046882
4951.51 5143.4998 5048.8254 0.000201959
4921.18 5144.6223 5048.1192 0.0002032034
4883.41 5145.812 5047.4249 0.0002047749
4879.71 5147.0686 5046.7398 0.0002049303
4884.97 5148.392 5046.0615 0.0002047099
4876.67 5149.7825 5045.3878 0.0002050577
4927.3 5151.2404 5044.7163 0.0002029511
4875.55 5152.8822 5044.0448 0.0002051053
4905.86 5154.4776 5043.3714 0.0002038375
4913.83 5156.1431 5042.694 0.0002035073
4875.09 5157.8803 5042.0108 0.0002051247
4909.13 5159.6908 5041.3199 0.000203702
4915.4 5161.5766 5040.6198 0.0002034423
4886.16 5163.5401 5039.9087 0.0002046595
4920.95 5165.5838 5039.1852 0.0002032127
4865.9 5167.7106 5038.4477 0.0002055118
4906.19 5169.9239 5037.6949 0.0002038242
4884.22 5172.2272 5036.9256 0.000204741
4905.19 5174.8007 5036.1384 0.0002038655
4896.97 5177.2972 5035.3323 0.0002042076
4909.15 5179.897 5034.5061 0.0002037014
4875.31 5182.6055 5033.6588 0.0002051153
4908.21 5185.4284 5032.7896 0.0002037404
4883.02 5188.3719 5031.8974 0.0002047914
4900.02 5191.4429 5030.9816 0.000204081
4902.39 5194.6487 5030.0412 0.000203982
4894.44 5197.9975 5029.0758 0.0002043133
4905.64 5201.4977 5028.0845 0.0002038469
4929.22 5205.1589 5027.0669 0.0002028719
4899.2 5208.9911 5026.0224 0.0002041149
4951.24 5213.0053 5024.9505 0.0002019699
4942.54 5217.2133 5023.8509 0.0002023251
4947.73 5221.6281 5022.7231 0.0002021129
4952.37 5226.2634 5021.5668 0.0002019234
4944.59 5231.1345 5020.3818 0.0002022411
4959.07 5236.2572 5019.1679 0.0002016505
4949.55 5241.6495 5017.9248 0.0002020388
4953.23 5247.3304 5016.6525 0.0002018884
4954.71 5253.3205 5015.3507 0.0002018282
5002.72 5259.6423 5014.0196 0.0001998913
4947.86 5266.3203 5012.6591 0.0002021077
5021.68 5276.2404 5014.1285 0.0001991366
4972.17 5283.7287 5012.7251 0.0002011195
5029.92 5291.6605 5011.2925 0.0001988099
4985.67 5300.07 5009.831 0.0002005747
5028.72 5308.995 5008.3407 0.0001988576
5041.24 5318.4769 5006.8218 0.0001983638
5067.31 5328.5606 5005.2745 0.000197343
5050.65 5339.2959 5003.699 0.0001979939
5066.36 5350.7376 5002.0957 0.0001973802
5090.62 5362.9454 5000.4649 0.0001964396
5087.27 5375.986 4998.8069 0.0001965691
5111.95 5389.9329 4997.1221 0.0001956201
5121.4 5404.8682 4995.4109 0.0001952589
5131.76 5420.8812 4993.6736 0.0001948649
5139.88 5438.0732 4991.9108 0.0001945568
5163.94 5456.5565 4990.1228 0.0001936509
5189.25 5476.457 4988.3103 0.0001927058
5255.62 5497.9157 4986.4735 0.0001902723
5200.41 5521.0909 4984.6132 0.0001922924
5288.46 5546.1619 4982.7298 0.000189091
5285.94 5573.3314 4980.8238 0.0001891815
5320.95 5602.8271 4978.8959 0.0001879366
5349.76 5634.9108 4976.9466 0.0001869245
5374.64 5669.9853 4974.9765 0.0001860592
5389 5708.184 4972.9862 0.0001855632
5468.68 5750.004 4970.9763 0.0001828591
5458.13 5795.8997 4968.9476 0.0001832132
5556.12 5846.3979 4966.9005 0.0001799816
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5877.02 5374.8373 4040.9342 0.0001701544
5902.99 5410.572 4042.6281 0.0001694058
5880.72 5437.4942 4044.2875 0.0001700474
5858.32 5452.9532 4045.9118 0.0001706972
5812.54 5455.2021 4047.5004 0.0001720419
5771.61 5443.3551 4049.0525 0.0001732619
5715.88 5417.4061 4050.5676 0.0001749514
5650.75 5378.3155 4052.0449 0.000176968
5581.49 5328.0984 4053.4838 0.000179164
5504.72 5269.6734 4054.8837 0.0001816623
5443.46 5206.4769 4056.2439 0.0001837067
5378.54 5141.8738 4057.5638 0.0001859242
5339.83 5078.7407 4058.8427 0.0001872721
5319.77 5019.2322 4060.0801 0.0001879778
5311.26 4964.7543 4061.2753 0.0001882792
5313.83 4916.0556 4062.4276 0.0001881883
5303.31 4873.4118 4063.5366 0.0001885616
5295.31 4836.8107 4064.6016 0.0001888463
5274.04 4806.0399 4065.6221 0.0001896079
5249.45 4780.7917 4066.5973 0.0001904961
5203.24 4760.6949 4067.5269 0.0001921879
5158.47 4745.3434 4068.4101 0.0001938559
5097.72 4734.3369 4069.2465 0.0001961662
5029.83 4727.376 4070.0355 0.0001988138
4982.57 4724.3495 4070.7766 0.0002006998
4923.61 4725.3479 4071.4692 0.0002031027
4876.93 4730.6565 4072.1128 0.0002050471
4848.92 4740.6652 4072.7069 0.0002062314
4847.08 4755.7634 4073.251 0.0002063096
4828.83 4776.2177 4073.7446 0.0002070894
4864.99 4802.107 4074.1872 0.0002055502
4936.44 4833.254 4074.5784 0.0002025752
5053.43 4869.1223 4074.9176 0.0001978853
5218.3 4908.7677 4075.2045 0.0001916333
5424.23 4950.7354 4075.4385 0.0001843578
5659.2 4992.9831 4075.6193 0.0001767032
5879.81 5032.8382 4075.7464 0.0001700736
6067.7 5067.1579 4075.8194 0.0001648069
6167.02 5092.6867 4075.838 0.0001621532
6161.64 5106.6368 4075.8016 0.0001622945
6059.68 5107.3286 4075.71 0.0001650254
5866.76 5094.6481 4075.5628 0.0001704517
5615.33 5070.0792 4075.3596 0.000178084
5354.33 5036.3657 4075.1001 0.0001867647
5111.2 4996.8911 4074.784 0.0001956491
4889.69 4955.0779 4074.4109 0.000204512
4697.45 4913.924 4073.9806 0.0002128817
4549.08 4875.7939 4073.4927 0.0002198245
4427.25 4842.3429 4072.9469 0.0002258737
4316.44 4814.5875 4072.3431 0.0002316725
4220.52 4793.041 4071.6809 0.0002369378
4140.13 4777.7814 4070.9602 0.0002415386
4069.81 4768.5203 4070.1806 0.0002457114
4017.55 4764.616 4069.3421 0.0002489075
3967.99 4765.0382 4068.4443 0.0002520166
3926.13 4768.5764 4067.4871 0.0002547041
3894.48 4773.5725 4066.4704 0.0002567734
3880.34 4778.303 4065.394 0.0002577092
3869.54 4781.1775 4064.2577 0.000258428
3877.97 4781.0156 4063.0615 0.0002578673
3887.15 4777.284 4061.8052 0.000257258
3905.34 4770.1622 4060.4887 0.0002560598
3924.25 4760.4269 4059.112 0.000254826
3960.96 4749.2064 4057.6751 0.0002524645
3993.4 4737.7217 4056.1777 0.0002504136
4033.84 4727.0173 4054.62 0.0002479029
4090.87 4717.7888 4053.002 0.0002444469
4140.94 4710.3098 4051.3236 0.0002414913
4200.05 4704.4436 4049.5848 0.0002380924
4250.71 4699.7726 4047.7857 0.0002352546
4304.33 4695.786 4045.9264 0.0002323241
4351.46 4692.134 4044.0068 0.0002298079
4386.94 4688.7896 4042.0272 0.0002279492
4409.71 4686.1038 4039.9876 0.0002267719
4419.17 4684.7408 4037.8882 0.0002262864
4434.95 4685.4726 4035.729 0.0002254818
4455.1 4688.9875 4033.5102 0.0002244614
4456.82 4695.7101 4031.2321 0.0002243754
4488.39 4705.7002 4028.8948 0.0002227974
4496.41 4718.5824 4026.4985 0.0002223995
4524.28 4733.5076 4024.0435 0.0002210301
4565.48 4749.1989 4021.53 0.0002190353
4578.6 4764.0013 4018.9582 0.0002184077
4616.61 4776.0389 4016.3285 0.0002166094
4623.82 4783.4587 4013.6412 0.0002162712
4621.36 4784.7789 4010.8966 0.0002163864
4593.18 4779.234 4008.095 0.0002177141
4543.63 4767.009 4005.2368 0.000220088
4489.76 4749.2441 4002.3223 0.0002227289
4408.96 4727.7775 3999.3521 0.0002268109
4342.59 4704.7465 3996.3264 0.0002302775
4272.62 4682.2233 3993.2457 0.0002340483
4207.91 4661.9247 3990.1106 0.0002376477
4162.5 4645.115 3986.9214 0.0002402398
4113.03 4632.5782 3983.6786 0.0002431298
4094.55 4624.6711 3980.3829 0.0002442269
4067.49 4621.3326 3977.0346 0.0002458517
4063.83 4622.1418 3973.6344 0.0002460731
4064.96 4626.3514 3970.1828 0.0002460052
4070.28 4632.9334 3966.6805 0.0002456829
4098.78 4640.7348 3963.128 0.0002439752
4105.98 4648.6596 3959.526 0.0002435474
4141.68 4655.915 3955.8751 0.0002414478
4158.6 4662.1814 3952.176 0.0002404656
4185.01 4667.6517 3948.4294 0.0002389477
4204.47 4672.876 3944.636 0.000237842
4225.34 4678.4849 3940.7965 0.0002366667
4247.99 4684.8187 3936.9117 0.0002354055
4268.39 4691.9645 3932.9824 0.0002342805
4291.35 4699.2261 3929.0094 0.0002330269
4319.98 4705.4605 3924.9933 0.0002314829
4327.69 4709.1577 3920.9352 0.00023107
4364.92 4708.7117 3916.8358 0.0002290989
4378.84 4702.7369 3912.6961 0.000228371
4411.69 4690.349 3908.5168 0.0002266702
4452.48 4671.3675 3904.2989 0.000224594
4472.69 4646.3608 3900.0433 0.0002235789
4521.54 4616.545 3895.7511 0.0002211636
4544.9 4583.5197 3891.423 0.0002200273
4609.88 4548.9813 3887.0602 0.0002169254
4647.07 4514.4748 3882.6637 0.0002151889
4697.36 4481.2019 3878.2343 0.0002128855
4748.08 4450.1075 3873.7733 0.0002106115
4783.85 4421.7004 3869.2817 0.0002090365
4832.62 4396.2474 3864.7604 0.0002069274
4855.21 4373.5905 3860.2107 0.0002059645
4878.72 4354.0051 3855.6337 0.000204972
4887.5 4337.081 3851.0304 0.0002046033
4875.49 4322.5385 3846.402 0.0002051076
4861.86 4310.0608 3841.7498 0.0002056828
4836.46 4299.2904 3837.0748 0.0002067632
4817.86 4289.8293 3832.3783 0.0002075611
4781.77 4281.2367 3827.6615 0.0002091278
4728.79 4273.0829 3822.9257 0.0002114706
4690.76 4265.0332 3818.1721 0.0002131852
4627.86 4256.9118 3813.4019 0.0002160831
4590.87 4248.7481 3808.6165 0.0002178234
4529.09 4240.7496 3803.8171 0.000220795
4475.76 4233.2104 3799.0051 0.0002234259
4439.35 4226.4381 3794.1818 0.0002252578
4388.87 4220.6493 3789.3486 0.0002278487
4352.15 4216.0992 3784.5068 0.0002297717
4325.53 4212.8918 3779.6578 0.0002311853
4286.14 4211.1484 3774.8029 0.0002333103
4276 4210.9925 3769.9437 0.0002338636
4252 4212.5536 3765.0814 0.0002351832
4241.52 4215.9793 3760.2176 0.0002357649
4239.17 4221.4354 3755.3537 0.0002358953
4232.24 4229.1226 3750.4911 0.000236282
4244.42 4239.2246 3745.6313 0.0002356035
4244.64 4252.0204 3740.7758 0.0002355913
4246.12 4267.5874 3735.9261 0.0002355088
4263.66 4285.8636 3731.0836 0.0002345403
4246.99 4306.5145 3726.2499 0.0002354611
4263.77 4328.8832 3721.4265 0.0002345346
4259.52 4351.9191 3716.615 0.0002347682
4259.88 4374.2115 3711.8168 0.0002347481
4287.97 4394.0302 3707.0336 0.0002332105
4301.1 4409.5451 3702.2668 0.0002324992
4348.88 4419.1112 3697.5181 0.0002299445
4386.12 4421.6068 3692.7889 0.0002279919
4463.34 4416.7406 3688.081 0.0002240477
4539.24 4405.1018 3683.3957 0.0002203011
4620.54 4387.9976 3678.7348 0.0002164253
4704.95 4367.1171 3674.0999 0.0002125417
4742.94 4344.1074 3669.4924 0.0002108397
4777.37 4320.337 3664.914 0.0002093197
4784.37 4296.7888 3660.3664 0.0002090142
4774.2 4274.0106 3655.851 0.0002094591
4782.95 4252.2212 3651.3696 0.0002090758
4745.08 4231.3534 3646.9236 0.0002107449
4748.69 4211.11 3642.5147 0.000210584
4715.63 4191.0584 3638.1445 0.000212061
4677.05 4170.7054 3633.8146 0.0002138097
4622.04 4149.659 3629.5265 0.0002163546
4519.74 4127.7384 3625.2819 0.0002212517
4423.3 4105.0103 3621.0823 0.0002260755
4299.03 4081.7767 3616.9294 0.0002326105
4180.95 4058.4694 3612.8246 0.0002391798
4075.4 4035.5605 3608.7696 0.0002453751
3964.58 4013.4987 3604.7658 0.0002522336
3899.04 3992.5792 3600.815 0.0002564733
3830.64 3973.2423 3596.9184 0.0002610535
3783.19 3955.6297 3593.0778 0.0002643276
3759.8 3939.8654 3589.2946 0.0002659717
3713.33 3926.0097 3585.5703 0.0002693001
3688.95 3914.0543 3581.9065 0.0002710801
3658.57 3903.954 3578.3044 0.000273331
3630.25 3895.6533 3574.7658 0.0002754627
3594.92 3889.1012 3571.2918 0.0002781699
3567.41 3884.2835 3567.8841 0.0002803154
3547.72 3881.2393 3564.5439 0.0002818716
3517.19 3880.0516 3561.2726 0.0002843179
3491.49 3880.8501 3558.0717 0.000286411
3477.85 3883.804 3554.9424 0.000287534
3448.34 3889.103 3551.8861 0.0002899953
3447.46 3896.9638 3548.904 0.0002900694
3442.99 3907.6226 3545.9974 0.0002904452
3427.31 3921.3395 3543.1674 0.0002917733
3447.8 3938.396 3540.4155 0.0002900397
3450.6 3959.1056 3537.7425 0.0002898047
3486.3 3983.7842 3535.1498 0.000286837
3510.8 4012.7749 3532.6385 0.0002848354
3566.29 4046.4076 3530.2095 0.0002804037
3630.37 4084.9646 3527.8639 0.0002754536
3698.82 4128.6718 3525.6027 0.0002703567
3802.29 4177.6037 3523.4269 0.0002629995
3903.73 4231.5902 3521.3373 0.0002561647
4014.53 4290.1372 3519.3349 0.0002490945
4140.39 4352.2466 3517.4204 0.0002415229
4221.1 4416.3064 3515.5947 0.000236905
4329.01 4480.0241 3513.8584 0.0002309998
4370.44 4540.4228 3512.2123 0.0002288099
4412.95 4594.1267 3510.6569 0.000226606
4429.17 4637.7549 3509.1929 0.000225776
4418.52 4668.4682 3507.8208 0.0002263205
4413.75 4684.5651 3506.5411 0.0002265651
4373.61 4685.7588 3505.354 0.0002286446
4341.32 4673.2099 3504.2601 0.0002303446
4306.41 4649.1752 3503.2595 0.0002322123
4262.97 4616.4665 3502.3526 0.0002345784
4237.91 4577.9195 3501.5394 0.0002359656
4202.02 4535.9709 3500.8201 0.0002379807
4197.84 4492.4807 3500.1946 0.0002382173
4191.14 4448.7988 3499.6629 0.0002385987
4183.67 4405.8868 3499.225 0.0002390246
4211.23 4364.5802 3498.8805 0.0002374602
4227.07 4325.6475 3498.6292 0.0002365706
4260.71 4289.8385 3498.4707 0.0002347028
4312.93 4257.8355 3498.4047 0.000231861
4355.29 4230.1221 3498.4305 0.0002296053
4400.56 4206.9013 3498.5475 0.0002272439
4442 4188.0325 3498.755 0.000225124
4452.76 4172.9954 3499.0523 0.0002245798
4454.92 4160.9034 3499.4385 0.0002244708
4420.31 4150.5823 3499.9124 0.0002262286
4377.89 4140.6824 3500.4732 0.00022842
4311.07 4129.9148 3501.1194 0.0002319613
4233.83 4117.2519 3501.85 0.0002361927
4181.46 4102.12 3502.6634 0.000239151
4097.1 4084.4792 3503.5581 0.000244075
4054.78 4064.7054 3504.5326 0.0002466229
3984.24 4043.4397 3505.585 0.0002509892
3946.37 4021.3729 3506.7135 0.0002533977
3913.64 3999.0751 3507.9161 0.0002555165
3853.26 3976.9773 3509.1908 0.0002595199
3823.59 3955.3642 3510.5352 0.0002615342
3779.46 3934.4276 3511.9471 0.0002645882
3743.22 3914.3448 3513.4238 0.0002671502
3715.06 3895.2598 3514.9629 0.0002691746
3677.71 3877.3029 3516.5615 0.0002719086
3673.75 3860.5405 3518.2167 0.000272202
3641.97 3844.9536 3519.9254 0.000274577
3624.74 3830.456 3521.6845 0.000275882
3611.36 3816.9168 3523.4906 0.0002769039
3595.59 3804.2014 3525.3401 0.0002781188
3597.91 3792.2258 3527.2295 0.000277939
3578.63 3780.9729 3529.1548 0.0002794361
3576.72 3770.4859 3531.1121 0.0002795856
3564.51 3760.8586 3533.0972 0.0002805436
3546.21 3752.1927 3535.1058 0.0002819918
3537.4 3744.58 3537.1333 0.000282693
3524.23 3738.091 3539.1751 0.0002837502
3498.39 3732.7651 3541.2263 0.0002858457
3494.79 3728.6175 3543.2818 0.0002861407
3470.66 3725.6497 3545.3363 0.0002881297
3462.85 3723.8424 3547.3845 0.0002887793
3450.6 3723.1541 3549.4206 0.0002898047
3426.63 3723.5955 3551.4389 0.0002918312
3439.66 3725.0989 3553.4333 0.0002907266
3417.51 3727.6091 3555.3974 0.0002926114
3426.06 3731.0013 3557.3249 0.00029188
3432.13 3735.2201 3559.2089 0.0002913641
3422.11 3740.0469 3561.0427 0.0002922174
3442.24 3745.2184 3562.819 0.0002905086
3436.7 3750.3823 3564.5305 0.0002909775
3461.04 3755.1155 3566.1695 0.0002889305
3482.82 3758.9261 3567.7282 0.0002871239
3493.23 3761.3361 3569.1985 0.0002862676
3533.21 3761.9483 3570.572 0.0002830289
3541.77 3760.5332 3571.8401 0.0002823444
3576.11 3757.0789 3572.994 0.0002796333
3586.52 3751.7865 3574.0245 0.0002788215
3604.86 3745.0154 3574.9222 0.0002774032
3633.93 3737.1953 3575.6775 0.000275184
3626.05 3728.7541 3576.2804 0.0002757821
3650.8 3720.0584 3576.7206 0.0002739121
3645.83 3711.3815 3576.9877 0.000274286
3656.62 3702.9131 3577.0708 0.0002734765
3651.45 3694.7659 3576.9588 0.0002738641
3644.52 3686.9872 3576.6403 0.0002743851
3653.23 3679.5883 3576.1036 0.00027373
3650.13 3672.5457 3575.3366 0.0002739629
3648.51 3665.8227 3574.3269 0.0002740845
3654.89 3659.2984 3573.0619 0.0002736059
3660.47 3653.0623 3571.5285 0.0002731891
3655.6 3646.9864 3569.7134 0.0002735534
3676.65 3641.0154 3567.6029 0.0002719866
3669.58 3635.0931 3565.1829 0.0002725113
3686.23 3629.1677 3562.439 0.0002712801
3698.32 3623.19 3559.3565 0.0002703932
3703.04 3617.1117 3555.9202 0.0002700485
3734.1 3610.8893 3552.1146 0.000267802
3730.22 3604.4803 3547.9238 0.0002680801
3767.16 3597.8463 3543.3316 0
3766.66 0 0 0
3784.61 0 0 0
3810.3 0 0 0
3799.15 0 0 0
3813.92 0 0 0
3813.28 0 0 0

#--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_CP2_CO2_pwd_18
_database_code_depnum_ccdc_archive 'CCDC 2017611'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 18: 25 atm CO2 depres
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_18
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.725(8)
_cell_length_b                   28.241(5)
_cell_length_c                   11.181(27)
_cell_angle_alpha                90
_cell_angle_beta                 98.13(8)
_cell_angle_gamma                90
_cell_volume                     1477.0(11)
_cell_angle_dihedral             107.54(1)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.366(15) 0.1894(11) 0.581(6) 1.000 Uiso 0.004 4
O1 O 0.54(5) 0.1709(12) 0.751(9) 1.000 Uiso 0.015 4
O2 O 0.826(29) 0.1949(16) 0.915(13) 1.000 Uiso 0.015 4
O3 O 1.170(26) 0.288(6) 0.967(11) 1.000 Uiso 0.015 4
O4 O 0.747(31) 0.308(6) 1.031(8) 1.000 Uiso 0.015 4
N1 N 0.48(4) 0.2531(10) 0.652(5) 1.000 Uiso 0.015 4
N2 N 0.69(3) 0.3352(15) 0.763(11) 1.000 Uiso 0.015 4
N3 N 0.259(9) 0.1205(10) 0.5417(20) 1.000 Uiso 0.015 4
C1 C 0.677(23) 0.2008(12) 0.817(10) 1.000 Uiso 0.015 4
C2 C 0.65(3) 0.2510(10) 0.762(6) 1.000 Uiso 0.015 4
C3 C 0.415(30) 0.2959(16) 0.597(11) 1.000 Uiso 0.015 4
C4 C 0.51(3) 0.3369(23) 0.656(12) 1.000 Uiso 0.015 4
C5 C 0.745(20) 0.2924(14) 0.822(7) 1.000 Uiso 0.015 4
C6 C 0.892(25) 0.2927(23) 0.953(7) 1.000 Uiso 0.015 4
C7 C 0.087(5) 0.1009(10) 0.6251(26) 1.000 Uiso 0.015 4
C8 C 0.300(13) 0.0957(12) 0.4335(18) 1.000 Uiso 0.015 4
C9 C 0.190(21) 0.0484(15) 0.4155(23) 1.000 Uiso 0.015 4
C10 C -0.0258(27) 0.0537(10) 0.6064(28) 1.000 Uiso 0.015 4
C11 C 0.035(10) 0.0272(12) 0.5048(18) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.11851
_pd_proc_ls_prof_wR_factor       0.17688
_gsas_proc_ls_prof_R_B_factor    0.19307
_gsas_proc_ls_prof_wR_B_factor   0.27654
_pd_proc_ls_prof_wR_expected     0.01087
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    8986.247, -18777.735, -46955.105, 264397.687, 218943.082, 
    -1.508433965e6, -586812.873, 4.258475310e6, 929394.259, -6.310826145e6, 
    -786438.284, 4.698035471e6, 269417.051, -1.385625444e6, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         14.120
_reflns_d_resolution_high        1.929

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00791
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00791
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
9172.97 9308.6636 9289.2015 0.000109016
8972.07 9185.8536 9166.2352 0.000111457
8803.51 9066.3459 9046.5693 0.0001135911
8738.65 8950.071 8930.1341 0.0001144343
8609.51 8836.9602 8816.8611 0.0001161507
8358.44 8726.9461 8706.6827 0.0001196396
8671.03 8619.9624 8599.5326 0.0001153265
8270.24 8515.9439 8495.3456 0.0001209156
8158.69 8414.8265 8394.0575 0.0001225686
8257.47 8316.5471 8295.6053 0.0001211025
7937.62 8221.0437 8199.9269 0.0001259824
8075.87 8128.2555 8106.9613 0.0001238258
8008.44 8038.1226 8016.6488 0.0001248682
7799.94 7950.5861 7928.9302 0.000128206
7800.49 7865.5881 7843.7478 0.000128197
7675.45 7783.0717 7761.0447 0.0001302854
7617.79 7702.9812 7680.7649 0.0001312718
7725.32 7625.2616 7602.8534 0.0001294445
7392.57 7549.8589 7527.2564 0.0001352708
7498.43 7476.7201 7453.9206 0.0001333612
7466.38 7405.7932 7382.794 0.0001339338
7215.7 7337.0269 7313.8254 0.0001385866
7272.82 7270.371 7246.9644 0.0001374983
7294.58 7205.7762 7182.1617 0.0001370881
7062.41 7143.194 7119.3686 0.0001415945
7190.25 7082.5767 7058.5376 0.0001390774
6970.42 7023.8776 6999.6218 0.0001434632
6998.21 6967.0507 6942.5752 0.0001428937
7000.21 6912.051 6887.3527 0.0001428527
6917.06 6858.8343 6833.91 0.00014457
6842.16 6807.357 6782.2035 0.0001461525
6849.22 6757.5765 6732.1906 0.0001460021
6694.11 6709.451 6683.8293 0.0001493852
6744.68 6662.9393 6637.0785 0.000148265
6644.87 6618.0012 6591.8977 0.0001504919
6623.09 6574.5971 6548.2473 0.0001509872
6654.13 6532.688 6506.0885 0.0001502828
6541.29 6492.2361 6465.3831 0.0001528748
6533.96 6453.2038 6426.0936 0.0001530466
6553.61 6415.5546 6388.1833 0.0001525875
6420.16 6379.2524 6351.6162 0.0001557594
6416.58 6344.2621 6316.357 0.0001558465
6430.74 6310.549 6282.3709 0.0001555031
6325.07 6278.0793 6249.624 0.0001581011
6362.16 6246.8196 6218.083 0.0001571795
6257.52 6216.7375 6187.7152 0.0001598077
6240.3 6187.801 6158.4886 0.0001602486
6261.46 6159.9788 6130.3717 0.0001597071
6235.37 6133.2401 6103.3338 0.0001603756
6125.47 6107.555 6077.3448 0.0001632527
6280.28 6082.894 6052.375 0.0001592286
6073.33 6059.2282 6028.3955 0.0001646542
6111.82 6036.5293 6005.378 0.0001636175
6096.11 6014.7697 5983.2946 0.000164039
6065.21 5993.9222 5962.118 0.000164875
6082.02 5974.5622 5942.4237 0.0001644191
6058.63 5955.4632 5922.9849 0.0001650538
5963.79 5937.1984 5904.3746 0.0001676785
6057.8 5919.7429 5886.5679 0.0001650763
5892.81 5903.0722 5869.5402 0.0001696985
5985.13 5887.1625 5853.2676 0.0001670808
5926.11 5871.9905 5837.7264 0.0001687449
5909.31 5857.5333 5822.8939 0.0001692247
5924.03 5843.7686 5808.7474 0.0001688041
5845.3 5830.6745 5795.265 0.0001710779
5800.6 5818.2297 5782.4251 0.0001723958
5893.42 5806.4132 5770.2068 0.0001696808
5809.16 5795.2047 5758.5894 0.0001721417
5813.93 5784.5842 5747.5528 0.0001720004
5851.17 5774.5322 5737.0773 0.0001709057
5740.16 5765.0296 5727.1437 0.0001742114
5763.23 5756.0578 5717.7332 0.0001735135
5810.19 5747.6311 5708.8274 0.0001721114
5716.33 5739.6669 5700.4083 0.0001749375
5730.07 5732.1803 5692.4585 0.0001745181
5764.42 5725.1543 5684.9608 0.0001734779
5649.42 5718.5725 5677.8985 0.0001770094
5752.71 5712.4186 5671.2552 0.0001738312
5665.17 5706.677 5665.015 0.0001765169
5676.91 5701.3324 5659.1623 0.000176152
5707.7 5696.3697 5653.682 0.000175202
5639.89 5691.7745 5648.5591 0.0001773084
5612.31 5687.5325 5643.7793 0.00017818
5650.52 5683.6299 5639.3285 0.0001769751
5595.68 5680.0532 5635.1928 0.0001787092
5683.09 5676.7893 5631.3589 0.0001759605
5579.66 5673.8254 5627.8138 0.0001792225
5580.63 5671.149 5624.5445 0.0001791913
5627.9 5668.7482 5621.5389 0.0001776863
5523.76 5666.611 5618.7846 0.0001810361
5576.81 5664.7261 5616.2701 0.0001793142
5572.37 5663.0824 5613.9837 0.0001794569
5486.88 5661.669 5611.9144 0.0001822528
5570.44 5660.4755 5610.0512 0.0001795189
5557.3 5659.4916 5608.3837 0.0001799435
5466.73 5658.7076 5606.9014 0.0001829244
5571.51 5658.1137 5605.5944 0.0001794843
5508.61 5657.7007 5604.4531 0.0001815341
5505.13 5657.4596 5603.4678 0.0001816486
5534.63 5657.3817 5602.6294 0.0001806805
5495.17 5657.4586 5601.9291 0.0001819781
5459.53 5657.682 5601.358 0.0001831661
5525.08 5658.0442 5600.9079 0.0001809928
5443.1 5658.5373 5600.5706 0.0001837192
5477.59 5659.1543 5600.3381 0.0001825622
5463.15 5659.8877 5600.2027 0.0001830447
5442.8 5660.731 5600.157 0.0001837286
5504.3 5661.6774 5600.1938 0.0001816765
5437.56 5662.7207 5600.3061 0.0001839061
5410.4 5663.9613 5600.487 0.0001848293
5474.17 5665.1805 5600.7302 0.0001826758
5404.23 5666.4791 5601.0291 0.0001850401
5418.97 5667.8516 5601.3776 0.0001845372
5468.2 5669.2929 5601.7699 0.0001828754
5391.17 5670.7981 5602.2002 0.0001854884
5441.97 5672.3626 5602.6629 0.000183757
5398.26 5673.9819 5603.1528 0.0001852446
5401.18 5675.6518 5603.6645 0.0001851443
5439.36 5677.3684 5604.1933 0.0001838452
5383.1 5679.2842 5604.7342 0.0001857666
5395.09 5681.0834 5605.2827 0.0001853541
5399 5682.9187 5605.8343 0.0001852194
5363.98 5684.7869 5606.3847 0.0001864287
5408.79 5686.6852 5606.9299 0.0001848841
5397.52 5688.6109 5607.4658 0.0001852704
5365.85 5690.5616 5607.9887 0.0001863641
5370.44 5692.5351 5608.495 0.0001862044
5388.95 5694.5293 5608.9811 0.0001855653
5339.5 5696.5426 5609.4438 0.0001872834
5400.14 5698.5733 5609.8798 0.0001851806
5366.97 5700.6201 5610.2861 0.0001863249
5363.03 5702.6819 5610.6598 0.0001864618
5412.28 5704.7578 5610.9982 0.000184765
5345.67 5706.8472 5611.2985 0.0001870672
5361.26 5708.9496 5611.5582 0.0001865229
5374.14 5711.0648 5611.775 0.0001860764
5366.04 5713.193 5611.9467 0.0001863575
5382 5715.3343 5612.071 0.0001858046
5345.59 5717.4893 5612.146 0.0001870703
5350.92 5719.6588 5612.1697 0.0001868837
5378.86 5721.8438 5612.1404 0.0001859131
5339.76 5724.0457 5612.0563 0.0001872746
5350.39 5726.266 5611.9159 0.0001869026
5368.95 5728.5066 5611.7177 0.0001862563
5324.76 5730.7697 5611.4604 0.0001878017
5375.73 5733.0576 5611.1425 0.0001860211
5374.91 5735.3731 5610.7631 0.0001860495
5348.22 5737.7194 5610.3209 0.0001869782
5381.11 5740.1001 5609.815 0.0001858355
5325.77 5742.5186 5609.2445 0.0001877667
5357.9 5744.9792 5608.6086 0.0001866402
5371.17 5747.4865 5607.9064 0.000186179
5367.08 5750.0455 5607.1375 0.0001863208
5361.44 5752.6615 5606.3011 0.0001865168
5369.26 5755.3404 5605.3969 0.0001862451
5356.39 5758.0886 5604.4243 0.0001866932
5377.86 5760.9129 5603.383 0.0001859475
5345.47 5763.8208 5602.2728 0.0001870744
5372.39 5766.8202 5601.0935 0.0001861368
5365.29 5769.9199 5599.8448 0.0001863834
5354.63 5773.1291 5598.5268 0.0001867545
5372.38 5776.4578 5597.1393 0.0001861368
5413.4 5780.0095 5595.6826 0.0001847268
5344.39 5783.6109 5594.1566 0.0001871123
5392.67 5787.367 5592.5615 0.0001854369
5393.77 5791.2911 5590.8976 0.000185399
5373.52 5795.398 5589.1651 0.0001860977
5419.35 5799.7036 5587.3643 0.0001845241
5395.32 5804.2247 5585.4956 0.0001853455
5408.01 5808.9797 5583.5595 0.0001849108
5425.75 5813.9887 5581.5564 0.0001843063
5410.91 5819.2729 5579.4869 0.0001848117
5415.73 5824.8559 5577.3514 0.000184647
5480.07 5830.7629 5575.1505 0.0001824794
5408.02 5837.0215 5572.885 0.0001849108
5464.9 5846.5152 5573.4092 0.0001829863
5456.99 5853.585 5571.0323 0.0001832514
5450.07 5861.1042 5568.593 0.0001834838
5451.67 5869.1116 5566.0921 0.0001834302
5483.64 5877.6497 5563.5304 0.0001823606
5495.13 5886.7646 5560.9087 0.0001819795
5518.06 5896.5071 5558.228 0.0001812233
5485.57 5906.9331 5555.4891 0.0001822961
5516.94 5918.1043 5552.693 0.0001812599
5529.98 5930.0887 5549.8407 0.0001808322
5532.12 5942.9607 5546.9331 0.0001807626
5572.2 5956.8041 5543.9713 0.0001794622
5559.74 5971.7104 5540.9563 0.0001798644
5582.96 5987.7824 5537.8891 0.0001791165
5587.57 6005.1348 5534.7708 0.0001789684
5624.12 6023.8952 5531.6026 0.0001778053
5629.73 6044.2073 5528.3855 0.0001776281
5717.77 6066.2322 5525.1207 0.0001748935
5642.11 6090.1526 5521.8093 0.0001772386
5711.95 6116.1732 5518.4525 0.0001750718
5746.56 6144.5258 5515.0515 0.000174017
5735.33 6175.4769 5511.6074 0.0001743577
5799.18 6209.3291 5508.1215 0.0001724379
5822.66 6246.4298 5504.5949 0.0001717431
5838.97 6287.1784 5501.0289 0.0001712633
5914.69 6332.0361 5497.4247 0.0001690707
5914.73 6381.6041 5493.7836 0.0001690693
5974.84 6436.3751 5490.1067 0.0001673685
6034.29 6497.1448 5486.3955 0.0001657195
6074.54 6564.7733 5482.651 0.0001646217
6110.34 6640.3408 5478.8746 0.0001636569
6182.79 6724.933 5475.0675 0.0001617394
6251.55 6820.0625 5471.2311 0.0001599605
6319.06 6927.4785 5467.3665 0.0001582514
6406.99 7049.3035 5463.4751 0.0001560794
6487.28 7188.1396 5459.5582 0.000154148
6622.34 7347.1799 5455.6169 0.0001510039
6701.28 7530.4142 5451.6527 0.000149225
6881.16 7742.8492 5447.6667 0.0001453242
7050.1 7990.8447 5443.6602 0.0001418419
7287.45 8282.5547 5439.6345 0.0001372221
7476.07 8628.6118 5435.5909 0.00013376
7833.87 9043.1325 5431.5307 0.0001276507
8211.49 9545.5147 5427.4551 0.0001217805
8747.64 10164.2058 5423.3653 0.0001143166
9434.64 10945.4466 5419.2626 0.0001059923
10383.6 11974.5362 5415.1483 0.0000963056
11763.3 13422.2765 5411.0236 0.0000850098
14043.1 15632.9603 5406.8897 0.0000712101
17094.2 19256.8323 5402.7478 0.0000584992
23235.2 25384.53 5398.5992 0.0000430381
32561.8 35562.3636 5394.4452 0.0000307108
47936.3 51503.2963 5390.2868 0.0000208609
71623.1 74332.439 5386.1253 0.000013962
107198 103370.4669 5381.9618 0.0000093285
143784 134768.5494 5377.7976 0.0000069549
175952 161153.5863 5373.6338 0.0000056834
188070 173426.8326 5369.4715 0.0000053172
178423 165212.9781 5365.312 0.0000056047
145934 139645.3713 5361.1562 0.0000068525
111248 107249.5372 5357.0055 0.000008989
75548.7 76910.2116 5352.8608 0.0000132365
50320.3 52935.013 5348.7232 0.0000198727
34272.7 36192.2788 5344.5939 0.0000291777
23948.5 25581.3887 5340.4739 0.0000417563
17727.6 19282.2143 5336.3643 0.0000564092
14222.5 15614.7205 5332.2662 0.0000703113
11757.6 13398.9839 5328.1804 0.0000850521
10344.8 11947.546 5324.1082 0.0000966658
9340.04 10908.7491 5320.0504 0.0001070659
8572.19 10114.2401 5316.0081 0.0001166564
8079.49 9481.5815 5311.9823 0.0001237701
7666.55 8965.8821 5307.9738 0.0001304369
7352.89 8539.0763 5303.9838 0.0001360009
7133.71 8181.7046 5300.013 0.0001401795
6933.69 7879.4924 5296.0625 0.0001442233
6774.96 7621.6622 5292.133 0.0001476022
6747.96 7399.9155 5288.2256 0.0001481928
6633.37 7207.8227 5284.3411 0.0001507529
6674.83 7040.2957 5280.4803 0.0001498163
6715.06 6893.3051 5276.6441 0.0001489189
6798.28 6763.6841 5272.8333 0.000147096
6962.63 6648.61 5269.0487 0.0001436238
7291.09 6546.0356 5265.2912 0.0001371536
7645.87 6454.192 5261.5614 0.0001307895
8060.77 6371.6099 5257.8602 0.0001240576
8349.71 6297.0716 5254.1884 0.0001197645
8454.95 6229.5472 5250.5466 0.0001182739
8334.12 6168.1689 5246.9355 0.0001199887
7885.81 6112.2014 5243.3559 0.00012681
7451.87 6061.0163 5239.8085 0.0001341945
6943.18 6014.0756 5236.2939 0.0001440264
6466.76 5970.9162 5232.8128 0.0001546368
6180.67 5931.1374 5229.3657 0.0001617945
5940.57 5894.3907 5225.9534 0.000168334
5777.55 5860.3759 5222.5765 0.0001730837
5708.69 5828.827 5219.2354 0.0001751714
5595.85 5799.5123 5215.9309 0.0001787039
5574.42 5772.2277 5212.6634 0.000179391
5521.24 5746.7934 5209.4335 0.0001811185
5470.81 5723.0504 5206.2418 0.0001827884
5475 5700.8568 5203.0886 0.0001826486
5455.11 5680.0892 5199.9747 0.0001833144
5402.56 5660.6862 5196.9003 0.0001850975
5428.25 5642.4462 5193.866 0.0001842212
5401.19 5625.3312 5190.8722 0.0001851443
5378.83 5609.262 5187.9194 0.0001859141
5413.19 5596.0169 5186.8578 0.0001847339
5356.1 5581.8429 5183.9984 0.0001867029
5359.67 5568.5221 5181.1813 0.0001865785
5374.97 5556.0028 5178.4068 0.0001860475
5362.1 5544.2396 5175.6753 0.0001864939
5346.72 5533.1905 5172.9872 0.0001870309
5371.05 5522.8185 5170.3427 0.0001861836
5328.52 5513.0901 5167.7423 0.0001876694
5343.51 5503.9758 5165.1861 0.000187143
5321 5495.4488 5162.6746 0.0001879345
5306.37 5487.4857 5160.2079 0.0001884529
5324.99 5480.0659 5157.7864 0.0001877939
5279.71 5473.1709 5155.4103 0.0001894044
5266.76 5466.7854 5153.0799 0.0001898698
5282.77 5460.8955 5150.7953 0.0001892945
5257.66 5455.49 5148.5568 0.0001901983
5270.07 5450.5596 5146.3647 0.0001897511
5248.02 5446.1064 5144.219 0.0001905482
5251.71 5442.1064 5142.12 0.0001904141
5237.31 5438.5656 5140.0679 0.000190938
5232.57 5435.4825 5138.0628 0.0001911107
5203.1 5432.8576 5136.1049 0.0001921932
5258.47 5430.6931 5134.1943 0.0001901694
5227.31 5428.9935 5132.3312 0.0001913032
5228.09 5427.7652 5130.5156 0.0001912746
5207.2 5427.0168 5128.7478 0.000192042
5205.69 5426.759 5127.0278 0.0001920973
5205.43 5427.0051 5125.3557 0.0001921069
5213.42 5427.7707 5123.7316 0.0001918128
5221.2 5429.0751 5122.1557 0.0001915267
5213.73 5430.9388 5120.6279 0.0001918011
5202.99 5433.3873 5119.1484 0.0001921975
5216.67 5436.4488 5117.7173 0.0001916933
5227.97 5440.1559 5116.3345 0.0001912788
5208.32 5444.5455 5115.0003 0.0001920004
5235.8 5449.6594 5113.7146 0.0001909929
5225.26 5455.5451 5112.4775 0.0001913784
5209.44 5462.2704 5111.2891 0.0001919595
5219.21 5469.8687 5110.1494 0.0001915999
5223.89 5478.5095 5109.0586 0.0001914281
5198.46 5488.0971 5108.0165 0.0001923649
5248.44 5498.8075 5107.0235 0.0001905329
5213.79 5510.742 5106.0794 0.0001917989
5231.49 5524.0161 5105.1844 0.0001911503
5219.28 5538.7616 5104.3385 0.0001915972
5221.51 5555.1301 5103.5419 0.0001915156
5240.64 5573.2958 5102.7946 0.0001908162
5247.43 5593.458 5102.0968 0.0001905697
5232.09 5615.8505 5101.4486 0.0001911281
5270.7 5640.7398 5100.85 0.0001897281
5266.16 5668.4414 5100.3013 0.0001898918
5262.96 5699.3233 5099.8026 0.0001900069
5274.17 5733.818 5099.354 0.0001896032
5260.54 5772.4378 5098.9559 0.0001900944
5294.68 5817.9804 5100.7958 0.0001888691
5304.26 5866.8077 5100.5113 0.000188528
5320.11 5921.9728 5100.2781 0.000187966
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4960.94 4350.7301 3937.6026 0.0002015744
4925.01 4342.8101 3932.8921 0.0002030454
4894.71 4335.5932 3928.214 0.0002043022
4849.11 4329.461 3923.57 0.0002062231
4800.94 4324.7658 3918.9623 0.0002082926
4744.8 4321.8174 3914.3926 0.0002107571
4696.95 4320.8793 3909.8631 0.0002129041
4646.68 4322.1646 3905.3756 0.0002152072
4609.17 4325.8284 3900.9322 0.0002169586
4581.09 4331.9685 3896.5348 0.000218289
4555.36 4340.6297 3892.1853 0.0002195217
4543.55 4351.8023 3887.8858 0.000220092
4539.5 4365.4105 3883.6382 0.0002202887
4540.59 4381.2971 3879.4445 0.0002202357
4548.36 4399.2099 3875.3067 0.0002198597
4564.76 4418.7405 3871.2268 0.0002190696
4597.47 4439.3246 3867.2067 0.0002175112
4622.85 4460.188 3863.2484 0.0002163171
4673.47 4480.3699 3859.3538 0.0002139743
4726.35 4498.7866 3855.5249 0.0002115801
4808.18 4514.313 3851.7637 0.0002079791
4876.82 4525.9324 3848.0721 0.0002050518
4952.56 4532.8705 3844.452 0.0002019159
5018.76 4534.6823 3840.9053 0.0001992524
5062.53 4531.2959 3837.434 0.00019753
5094.3 4522.9749 3834.0399 0.0001962976
5115.57 4510.2701 3830.725 0.0001954817
5135.53 4493.9016 3827.4911 0.0001947219
5155.41 4474.6575 3824.34 0.0001939709
5176.37 4453.2775 3821.2736 0.0001931855
5181.37 4430.3645 3818.2937 0.0001929988
5163.89 4406.3858 3815.4021 0.0001936525
5091.83 4381.7081 3812.6005 0.0001963934
4998.95 4356.6381 3809.8908 0.0002000417
4869.97 4331.5207 3807.2747 0.0002053399
4725.36 4306.6798 3804.7537 0.0002116244
4585.48 4282.643 3802.3297 0.0002180795
4453.83 4259.7444 3800.0043 0.0002245253
4347.83 4238.3172 3797.7791 0.0002299996
4253.25 4218.6083 3795.6556 0.0002351147
4168.39 4200.785 3793.6355 0.0002399006
4112.42 4184.9158 3791.7202 0.0002431662
4054 4171.0116 3789.9112 0.0002466694
4018.15 4159.0175 3788.2101 0.0002488706
3986.55 4148.8307 3786.618 0.0002508437
3952.43 4140.3293 3785.1366 0.0002530093
3929.83 4133.3828 3783.767 0.0002544636
3911.75 4127.8805 3782.5105 0.0002556399
3907.37 4123.7598 3781.3684 0.0002559263
3892.12 4121.0107 3780.3418 0.0002569299
3897.57 4119.6882 3779.4319 0.0002565703
3896.19 4119.8722 3778.6398 0.0002566607
3884.36 4121.7767 3777.9665 0.0002574429
3890.15 4125.561 3777.4129 0.00025706
3886.98 4131.4311 3776.98 0.0002572687
3871.53 4139.4227 3776.6686 0.000258296
3863.06 4150.1178 3776.4795 0.0002588615
3853.98 4163.5622 3776.4135 0.0002594723
3855.28 4179.9778 3776.4711 0.0002593845
3854.47 4199.5928 3776.653 0.0002594389
3865.83 4222.6322 3776.9597 0.0002586767
3880.76 4249.3122 3777.3916 0.0002576819
3924.09 4279.8114 3777.9492 0.0002548358
3974 4314.2713 3778.6327 0.0002516354
4035.34 4352.7448 3779.4422 0.0002478108
4110.26 4395.1318 3780.3781 0.0002432937
4198.1 4441.1528 3781.4402 0.0002382033
4267.98 4490.2379 3782.6286 0.0002343027
4343.96 4541.4832 3783.9431 0.0002302049
4415.21 4593.536 3785.3835 0.0002264901
4455.82 4644.7522 3786.9495 0.0002244258
4473.07 4693.0862 3788.6406 0.0002235602
4491.77 4736.3774 3790.4564 0.0002226298
4483.43 4772.6022 3792.3962 0.0002230437
4470.15 4800.1409 3794.4593 0.0002237067
4440.66 4817.9926 3796.6448 0.0002251916
4412.24 4825.8659 3798.9518 0.0002266422
4380.88 4824.1598 3801.3793 0.0002282648
4345.61 4813.8067 3803.926 0.0002301176
4317.02 4796.1394 3806.5907 0.0002316415
4282.81 4772.7017 3809.3719 0.0002334914
4272 4745.0984 3812.2681 0.0002340827
4252.59 4714.8561 3815.2775 0.0002351507
4242.41 4683.3566 3818.3985 0.000235715
4238.19 4651.724 3821.6289 0.0002359497
4231.71 4620.9687 3824.9668 0.0002363111
4248.15 4591.7886 3828.4099 0.0002353968
4247.91 4564.7441 3831.9557 0.0002354098
4275.28 4540.2049 3835.6018 0.000233903
4303.64 4518.3943 3839.3455 0.000232361
4340.35 4499.4326 3843.1839 0.0002303964
4380.84 4483.35 3847.1141 0.0002282668
4422.73 4470.1492 3851.1328 0.0002261048
4464.98 4459.8077 3855.2367 0.0002239652
4499.31 4452.2574 3859.4223 0.0002222563
4534.11 4447.3346 3863.6859 0.0002205505
4547.22 4444.741 3868.0236 0.0002199144
4553 4443.983 3872.4315 0.0002196355
4532.56 4444.3563 3876.9051 0.0002206258
4489.69 4445.001 3881.4402 0.0002227322
4453.35 4444.9613 3886.0321 0.0002245502
4390.36 4443.3251 3890.6759 0.0002277717
4343.82 4439.3628 3895.3667 0.0002302126
4288.89 4432.6469 3900.0991 0.0002331607
4228.96 4423.0877 3904.8678 0.0002364644
4184.55 4410.9169 3909.667 0.0002389743
4127.96 4396.6068 3914.4909 0.0002422504
4093.47 4380.7427 3919.3333 0.0002442918
4051.23 4363.9553 3924.1879 0.0002468384
4024.89 4346.8371 3929.048 0.0002484542
3983.89 4329.8956 3933.907 0.0002510115
3953 4313.5563 3938.7576 0.0002529723
3933.84 4298.0775 3943.5926 0.000254204
3912.95 4283.7877 3948.4044 0.0002555615
3897.66 4270.7306 3953.1851 0.0002565637
3884.16 4258.9171 3957.9266 0.0002574553
3874.63 4248.2685 3962.6206 0.0002580894
3874.67 4238.665 3967.2584 0.0002580869
3861.75 4229.9539 3971.831 0.0002589498
3866.22 4221.9994 3976.3294 0.0002586509
3859.74 4214.6967 3980.7438 0.0002590849
3864.75 4207.9831 3985.0646 0.0002587491
3855.94 4201.8429 3989.2815 0.0002593403
3852.63 4196.2938 3993.3843 0.0002595634
3852.2 4191.3656 3997.3622 0.0002595919
3829.88 4187.091 4001.204 0.000261105
3823.55 4183.4964 4004.8985 0.0002615367
3809.13 4180.5917 4008.4338 0.0002625267
3800.89 4178.3772 4011.7981 0.0002630968
3784.09 4176.8405 4014.9788 0.0002642648
3776.58 4175.9665 4017.9632 0.0002647897
3772.58 4175.7313 4020.7383 0.0002650709
3762.94 4176.1094 4023.2905 0.0002657497
3770.19 4177.0757 4025.6061 0.0002652384
3753.52 4178.6001 4027.6708 0.0002664164
3766.04 4180.6453 4029.47 0.0002655306
3771.51 4183.1669 4030.9888 0.000265146
3782.8 4186.1012 4032.2118 0.0002643551
3794.61 4189.3555 4033.1232 0.0002635317
3796.53 4192.8054 4033.7068 0.0002633992
3812.47 4196.2735 4033.9461 0.0002622972
3819.09 4199.5226 4033.824 0.0002618424
3832.65 4202.2607 4033.3231 0.0002609161
3849.93 4204.1366 4032.4254 0.000259745
3853.25 4204.7805 4031.1127 0.0002595208
3880.98 4203.8363 4029.3661 0.000257667
3882.28 4201.0164 4027.1664 0.000257581
3907.98 4196.169 4024.4939 0.000255887
3921.08 4189.278 4021.3284 0.000255032
3937.79 4180.4787 4017.6493 0.0002539497
3958.14 4170.0135 4013.4353 0.0002526443
3967.91 4158.1863 4008.6649 0.0002520214
3984.1 4145.3066 4003.3158 0.0002509979
3988.19 4131.6441 3997.3653 0.0002507405
4001.34 4117.4187 3990.7903 0.0002499159
3992.74 4102.78 3983.5671 0.0002504548
4002.08 4087.8246 3975.6712 0.00024987
3996.99 4072.6 3967.078 0.0002501887
4005.35 4057.1121 3957.7621 0.0002496663
4003.13 4041.3448 3947.6974 0.0002498045
3997.09 4025.2632 3936.8575 0.0002501816
4008.24 4008.817 3925.2153 0.0002494858
4003.46 3991.9529 3912.743 0.0002497839
4023.95 3974.6129 3899.4124 0.0002485121
4025.83 3956.7348 3885.1946 0.0002483962
4037.59 3938.2591 3870.06 0.0002476728
4054.61 3919.1259 3853.9784 0.000246633
4073.21 3899.275 3836.9191 0.0002455067
4087.85 3878.6497 3818.8506 0.0002446273
4092.15 3857.1926 3799.7408 0.0002443704
4109.95 3834.8497 3779.5568 0
4113.94 0 0 0
4113.15 0 0 0
4107.48 0 0 0
4088.14 0 0 0
4085.39 0 0 0
4072.61 0 0 0

#--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_CP2_CO2_pwd_3
_database_code_depnum_ccdc_archive 'CCDC 2017634'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;


# Information for histogram 3: 7 atm CO2
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_3
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.722(5)
_cell_length_b                   28.073(4)
_cell_length_c                   11.108(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.68(5)
_cell_angle_gamma                90
_cell_volume                     1459.2(7)
_cell_angle_dihedral             104.57(8)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.361(12) 0.1894(14) 0.582(5) 1.000 Uiso 0.004 4
O1 O 0.54(4) 0.1709(18) 0.751(8) 1.000 Uiso 0.015 4
O2 O 0.824(30) 0.1948(18) 0.915(12) 1.000 Uiso 0.015 4
O3 O 1.155(22) 0.296(6) 0.976(9) 1.000 Uiso 0.015 4
O4 O 0.707(29) 0.300(6) 1.032(7) 1.000 Uiso 0.015 4
N1 N 0.476(30) 0.2531(12) 0.652(9) 1.000 Uiso 0.015 4
N2 N 0.692(26) 0.3352(18) 0.762(9) 1.000 Uiso 0.015 4
N3 N 0.259(17) 0.1205(14) 0.542(8) 1.000 Uiso 0.015 4
C1 C 0.676(22) 0.2008(14) 0.817(11) 1.000 Uiso 0.015 4
C2 C 0.647(27) 0.2510(12) 0.761(8) 1.000 Uiso 0.015 4
C3 C 0.416(31) 0.2958(17) 0.597(10) 1.000 Uiso 0.015 4
C4 C 0.51(4) 0.3370(22) 0.657(11) 1.000 Uiso 0.015 4
C5 C 0.743(16) 0.2925(18) 0.822(6) 1.000 Uiso 0.015 4
C6 C 0.876(22) 0.2929(25) 0.956(6) 1.000 Uiso 0.015 4
C7 C 0.088(26) 0.1009(21) 0.625(8) 1.000 Uiso 0.015 4
C8 C 0.300(14) 0.0957(14) 0.433(6) 1.000 Uiso 0.015 4
C9 C 0.19(3) 0.0484(19) 0.415(3) 1.000 Uiso 0.015 4
C10 C -0.026(10) 0.0537(14) 0.607(5) 1.000 Uiso 0.015 4
C11 C 0.035(20) 0.0272(16) 0.5049(30) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

loop_
_gsas_proc_phase_R_F_factor
_gsas_proc_phase_R_Fsqd_factor
_gsas_proc_phase_id
_gsas_proc_phase_block_id
0.21633 0.49087 0 2020-07-17T10:39|CP2_CO2_final|phase_0|MarksSamuel
_pd_proc_ls_prof_R_factor        0.11874
_pd_proc_ls_prof_wR_factor       0.17500
_gsas_proc_ls_prof_R_B_factor    0.17559
_gsas_proc_ls_prof_wR_B_factor   0.25354
_pd_proc_ls_prof_wR_expected     0.01037
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    8875.203, -16568.593, -34159.909, 215712.522, 125625.213, 
    -1.208356617e6, -262698.518, 3.395925285e6, 351053.794, -5.022414585e6, 
    -287674.408, 3.733626900e6, 105995.356, -1.101071934e6, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 30000.000, 6.000, 0.100, 
    4.700, 20000.000, 10.000, 0.100, 
    5.500, 50000.000, 6.000, 0.100, 
    6.400, 40000.000, 6.000, 0.100, 
    6.850, 35000.000, 6.000, 0.100, 
    8.050, 50000.000, 6.000, 0.100, 
;

####################################################################### 
# 
# 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_CP2_CO2_pwd_14
_database_code_depnum_ccdc_archive 'CCDC 2017636'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 14: 45 atm CO2 depres
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_14
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.728(10)
_cell_length_b                   28.325(5)
_cell_length_c                   11.23(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.49(10)
_cell_angle_gamma                90
_cell_volume                     1486.8(13)
_cell_angle_dihedral             107.18(4)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.366(17) 0.1895(13) 0.581(5) 1.000 Uiso 0.004 4
O1 O 0.54(5) 0.1709(13) 0.751(10) 1.000 Uiso 0.015 4
O2 O 0.829(32) 0.1948(16) 0.914(12) 1.000 Uiso 0.015 4
O3 O 1.167(27) 0.294(7) 0.968(12) 1.000 Uiso 0.015 4
O4 O 0.73(4) 0.301(9) 1.032(9) 1.000 Uiso 0.015 4
N1 N 0.475(29) 0.2532(11) 0.652(4) 1.000 Uiso 0.015 4
N2 N 0.69(3) 0.3352(17) 0.763(13) 1.000 Uiso 0.015 4
N3 N 0.259(6) 0.1205(10) 0.5417(22) 1.000 Uiso 0.015 4
C1 C 0.679(26) 0.2008(13) 0.816(10) 1.000 Uiso 0.015 4
C2 C 0.65(4) 0.2510(12) 0.761(7) 1.000 Uiso 0.015 4
C3 C 0.415(31) 0.2959(14) 0.597(5) 1.000 Uiso 0.015 4
C4 C 0.51(3) 0.3370(21) 0.657(10) 1.000 Uiso 0.015 4
C5 C 0.745(20) 0.2923(16) 0.822(8) 1.000 Uiso 0.015 4
C6 C 0.887(27) 0.2923(26) 0.953(8) 1.000 Uiso 0.015 4
C7 C 0.088(7) 0.1009(9) 0.625(3) 1.000 Uiso 0.015 4
C8 C 0.300(11) 0.0957(12) 0.4335(15) 1.000 Uiso 0.015 4
C9 C 0.190(20) 0.0484(17) 0.4154(22) 1.000 Uiso 0.015 4
C10 C -0.0258(23) 0.0537(8) 0.6064(30) 1.000 Uiso 0.015 4
C11 C 0.035(10) 0.0272(11) 0.5048(17) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.12276
_pd_proc_ls_prof_wR_factor       0.18089
_gsas_proc_ls_prof_R_B_factor    0.20487
_gsas_proc_ls_prof_wR_B_factor   0.28432
_pd_proc_ls_prof_wR_expected     0.01053
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    9136.977, -16115.260, -39927.014, 200820.997, 158279.567, 
    -1.067384103e6, -345466.634, 2.866506370e6, 465318.203, -4.102250505e6, 
    -362086.127, 2.978335867e6, 121759.687, -862951.737, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 

_diffrn_ambient_temperature  300
_diffrn_ambient_pressure  100

# STRUCTURE FACTOR TABLE
loop_
   _refln_index_h
   _refln_index_k
   _refln_index_l
   _refln_F_squared_meas
   _refln_F_squared_calc
   _refln_phase_calc
   _refln_d_spacing
   _gsas_i100_meas
  0    2    0    62206.3904 62868.4651 180.0   14.16240 100.00 
  0    1    1    15072.1265 23316.3816 -180.0  10.33731 25.82  
  0    2    1    5006.0248  1547.3414  0.0     8.73794  6.13   
  0    3    1    24684.5116 7015.6592  -0.0    7.19267  20.45  
  0    4    0    5709.5835  1957.6155  0.0     7.08120  2.29   
  0    4    1    2097.9547  1327.1702  -180.0  5.97034  1.20   
  0    0    2    25622.3916 10297.8506 -0.0    5.55158  6.31   
  0    1    2    19698.9836 8140.0248  180.0   5.44792  9.35   
  0    2    2    14.0085    15.9613    180.0   5.16866  0.01   
  0    5    1    18394.0092 5921.2407  -180.0  5.04611  7.48   
  0    3    2    86.1550    112.5810   -0.0    4.78561  0.03   
  1    0    0    27593.3490 9412.9715  180.0   4.67595  4.81   
  0    6    0    17638.7000 8870.9191  0.0     4.72080  3.14   
  1    1    0    1447.4403  214.9353   180.0   4.61351  0.49   
  1    2    0    54828.5546 22046.0737 -0.0    4.44019  17.24  
  1    1    -1   4634.1004  1426.3094  180.0   4.49882  1.50   
  0    4    2    654.1185   286.2328   0.0     4.36897  0.20   
  0    6    1    2903.4526  1032.6153  -0.0    4.34442  0.87   
  1    2    -1   27938.1208 9216.9496  0.0     4.33768  8.38   
  1    3    0    10386.2998 5475.5906  -180.0  4.19023  2.91   
  1    1    1    1819.5857  872.8150   180.0   4.05620  0.48   
  1    3    -1   100.8784   39.3095    -180.0  4.10374  0.03   
  1    2    1    23831.7931 9803.4282  -0.0    3.93691  5.88   
  0    5    2    3421.0174  1161.2111  0.0     3.96504  0.86   
  1    4    0    237.8952   95.9582    0.0     3.90199  0.06   
  1    3    1    21915.1483 8760.0396  -180.0  3.75952  4.93   
  1    4    -1   12056.8038 7032.4959  -180.0  3.83187  2.82   
  1    0    -2   61746.5082 28062.1584 0.0     3.86879  7.35   
  0    7    1    16010.6679 8055.6858  -0.0    3.80180  3.68   
  1    1    -2   73145.1622 42618.0305 180.0   3.83320  17.10  
  1    2    -2   46531.0738 15058.1004 180.0   3.73204  10.31  
  0    1    3    9254.9368  1118.7179  180.0   3.66986  1.98   
  1    5    0    96.7768    18.8836    0.0     3.60617  0.02   
  1    4    1    1268.2984  397.4772   0.0     3.54716  0.25   
  0    6    2    625.3585   156.0863   -0.0    3.59634  0.13   
  0    2    3    15055.8940 5150.3197  0.0     3.58080  3.07   
  1    5    -1   160.0277   51.1719    -0.0    3.55059  0.03   
  0    8    0    119171.2331 37333.5614 180.0   3.54060  11.87  
  1    3    -2   26764.6032 9261.5857  -0.0    3.57991  5.45   
  0    3    3    1501.4373  3692.6641  -0.0    3.44577  0.28   
  1    0    2    2224.4256  1505.1382  -180.0  3.34162  0.20   
  1    1    2    15.8605    8.3930     0.0     3.31861  0.00   
  1    5    1    2230.0750  1204.4990  -0.0    3.32055  0.39   
  0    8    1    71.5009    90.9213    180.0   3.37325  0.01   
  1    4    -2   470.7725   1008.8160  -0.0    3.39512  0.09   
  1    6    0    8129.5628  4466.1742  -180.0  3.32214  1.42   
  1    2    2    32318.7924 8276.6945  -0.0    3.25232  5.42   
  1    6    -1   10701.4262 3574.5652  -0.0    3.27854  1.82   
  0    4    3    25264.3668 8641.7934  -180.0  3.28006  4.31   
  0    7    2    4010.9580  1180.4887  -180.0  3.26998  0.68   
  1    3    2    11894.4743 7158.6866  -180.0  3.15014  1.87   
  1    5    -2   4107.9631  1569.7254  0.0     3.19484  0.66   
  1    6    1    13.0471    26.7650    180.0   3.09485  0.00   
  0    5    3    2521.9741  4842.3370  180.0   3.09841  0.38   
  1    4    2    520.1665   444.2698   0.0     3.02203  0.08   
  1    7    0    23.6959    53.6292    -0.0    3.05979  0.00   
  1    1    -3   290.8556   405.7752   -0.0    3.11694  0.04   
  0    9    1    312.3454   302.4146   -180.0  3.02791  0.05   
  1    7    -1   229.0825   210.8414   180.0   3.02562  0.03   
  1    2    -3   83.2446    193.1741   0.0     3.06182  0.01   
  0    8    2    12006.8649 6136.6672  180.0   2.98517  1.69   
  1    6    -2   7521.7631  4020.1046  0.0     2.99231  1.06   
  1    5    2    118.1163   66.8386    -180.0  2.87819  0.02   
  1    3    -3   129.7225   62.2551    0.0     2.97612  0.02   
  1    7    1    357.0481   199.3397   0.0     2.87946  0.05   
  0    6    3    2313.8208  2555.1967  -0.0    2.91265  0.31   
  1    8    0    2488.2964  1660.5138  0.0     2.82270  0.31   
  0    10   0    35274.7523 20704.8146 -0.0    2.83248  2.23   
  1    4    -3   3494.4049  2386.2929  180.0   2.86738  0.45   
  1    8    -1   43.6595    43.1896    180.0   2.79581  0.01   
  1    7    -2   8129.6487  7996.9255  -180.0  2.79633  1.00   
  1    6    2    1484.5409  1926.6948  -180.0  2.72747  0.17   
  0    0    4    451.0424   560.4910   -180.0  2.77579  0.03   
  1    1    3    35.1365    23.0952    0.0     2.70128  0.00   
  0    1    4    4680.0362  5839.1880  180.0   2.76256  0.56   
  0    10   1    1886.4283  1882.7641  -180.0  2.74458  0.22   
  0    9    2    644.8739   691.4650   -0.0    2.73786  0.08   
  0    7    3    364.6600   448.0430   -0.0    2.73098  0.04   
  1    2    3    24.0907    43.0897    -0.0    2.66517  0.00   
  0    2    4    15.3071    20.2415    -180.0  2.72396  0.00   
  1    8    1    264.4363   332.4019   180.0   2.67927  0.03   
  1    5    -3   1303.2997  1305.1307  180.0   2.74365  0.15   
  1    3    3    5116.9624  3584.5132  -180.0  2.60806  0.55   
  0    3    4    923.0609   1631.4313  -0.0    2.66308  0.10   
  1    9    0    1120.7197  745.8722   -0.0    2.61090  0.12   
  1    7    2    898.9296   1591.9408  -0.0    2.57659  0.09   
  1    8    -2   3786.2355  2482.4364  180.0   2.61191  0.41   
  1    9    -1   74.9195    89.4556    -180.0  2.58957  0.01   
  1    4    3    5480.3781  3598.5794  0.0     2.53396  0.55   
  1    6    -3   1234.0256  806.4082   -0.0    2.61216  0.13   
  0    4    4    3.4824     5.0087     0.0     2.58433  0.00   
  0    8    3    3.5681     4.9073     0.0     2.55843  0.00   
  0    10   2    25006.8550 16290.6621 -0.0    2.52306  2.50   
  1    9    1    579.6845   669.6459   -180.0  2.49615  0.06   
  0    11   1    2859.0889  2166.1421  180.0   2.50841  0.28   
  1    0    -4   1260.0098  1730.7548  0.0     2.55840  0.06   
  1    1    -4   588.0611   523.6623   180.0   2.54802  0.06   
  1    5    3    25.7436    25.9106    -0.0    2.44735  0.00   
  0    5    4    1450.6313  1951.3412  0.0     2.49264  0.14   
  1    2    -4   5091.6120  3434.8798  180.0   2.51765  0.51   
  1    8    2    4964.3138  5017.6692  0.0     2.43018  0.46   
  1    7    -3   62.3632    109.6725   -180.0  2.47872  0.01   
  1    10   0    171.2811   172.9903   180.0   2.42266  0.02   
  1    9    -2   4035.7803  4151.4491  -0.0    2.44141  0.38   
  1    3    -4   593.9366   781.3388   -0.0    2.46935  0.06   
  1    10   -1   2274.5388  2733.3823  -180.0  2.40559  0.21   
  0    9    3    235.5214   407.7957   -180.0  2.39756  0.02   
  1    6    3    1615.8864  2174.3639  180.0   2.35265  0.14   
  0    6    4    257.2631   552.9124   -0.0    2.39280  0.02   
  2    0    0    867.9738   1561.2280  180.0   2.33797  0.04   
  2    1    0    2155.6516  4021.0841  -0.0    2.33005  0.18   
  2    1    -1   810.3681   1124.2564  -0.0    2.35095  0.07   
  0    12   0    3827.1610  5114.4021  180.0   2.36040  0.17   
  1    4    -4   165.7767   195.2510   -0.0    2.40617  0.02   
  1    10   1    11.9790    22.3575    -0.0    2.33015  0.00   
  2    2    0    1579.5258  1433.4512  0.0     2.30675  0.13   
  2    2    -1   1491.5662  2689.4746  -180.0  2.32702  0.13   
  0    11   2    7.6772     14.1243    0.0     2.33594  0.00   
  1    8    -3   40.2499    60.1448    180.0   2.34755  0.00   
  1    9    2    1107.7978  860.5835   180.0   2.29106  0.09   
  0    12   1    6015.4013  5699.3240  -0.0    2.30880  0.50   
  2    3    0    2525.5732  1588.8796  180.0   2.26943  0.20   
  2    3    -1   8956.6641  6755.4500  180.0   2.28872  0.73   
  1    5    -4   79.6772    149.4179   0.0     2.33164  0.01   
  1    7    3    222.3366   111.5255   0.0     2.25376  0.02   
  1    0    4    53.7814    26.1583    -180.0  2.24583  0.00   
  0    7    4    7615.4261  5763.0255  -180.0  2.28898  0.62   
  1    1    4    27446.7774 15156.3725 -0.0    2.23881  2.15   
  1    10   -2   2234.2967  1613.6282  -0.0    2.28543  0.18   
  2    0    -2   23676.0504 15872.2271 -180.0  2.27833  0.96   
  1    11   0    4566.8681  2351.6663  180.0   2.25559  0.36   
  2    1    1    11.7448    14.9869    -0.0    2.21581  0.00   
  2    1    -2   29246.3948 18637.3894 -0.0    2.27100  2.36   
  1    2    4    2.6873     3.2136     -180.0  2.21812  0.00   
  2    4    0    38.3801    42.7918    -0.0    2.22010  0.00   
  2    4    -1   3160.5082  1777.1488  0.0     2.23815  0.25   
  0    10   3    6653.7977  3212.9630  -180.0  2.24934  0.53   
  2    2    1    226.9964   261.3200   -180.0  2.19574  0.02   
  2    2    -2   16647.8899 8040.7905  -0.0    2.24941  1.32   
  1    11   -1   3996.7175  2056.4393  0.0     2.24179  0.31   
  1    3    4    3633.6433  3327.1056  180.0   2.18487  0.27   
  1    6    -4   8660.8458  4181.8441  0.0     2.24932  0.68   
  2    3    1    621.8731   553.8397   180.0   2.16348  0.05   
  2    3    -2   964.7482   1259.2779  180.0   2.21476  0.07   
  0    1    5    566.7772   752.2091   0.0     2.21384  0.04   
  1    9    -3   117.9032   124.7227   180.0   2.22143  0.01   
  1    11   1    9556.8592  8383.1369  0.0     2.18036  0.71   
  2    5    0    779.4186   693.9074   -180.0  2.16116  0.06   
  2    5    -1   4017.9422  3480.4754  -0.0    2.17780  0.30   
  1    10   2    16102.0538 14320.4635 180.0   2.16070  1.17   
  1    8    3    108.2110   89.1004    -0.0    2.15381  0.01   
  0    2    5    1798.6522  1962.5762  0.0     2.19383  0.14   
  0    8    4    1462.0661  1332.4447  0.0     2.18448  0.11   
  0    12   2    15587.9119 13505.7240 180.0   2.17221  1.15   
  1    4    4    3063.8651  1951.4814  0.0     2.14075  0.22   
  2    4    1    2845.0299  4386.1133  0.0     2.12061  0.20   
  2    4    -2   32.6231    28.5905    180.0   2.16884  0.00   
  0    3    5    673.7867   600.2960   -180.0  2.16165  0.05   
  0    13   1    22211.0435 14514.7336 -0.0    2.13805  1.58   
  1    11   -2   1621.5264  1052.1209  180.0   2.14359  0.12   
  1    7    -4   1686.2872  1502.9309  180.0   2.16243  0.12   
  2    6    0    20.1709    37.0432    180.0   2.09511  0.00   
  2    6    -1   362.9932   689.5428   180.0   2.11027  0.03   
  1    5    4    360.4001   765.4471   -180.0  2.08775  0.02   
  1    12   0    2465.5801  4626.7821  -180.0  2.10715  0.17   
  0    11   3    13.1553    24.6429    -180.0  2.11373  0.00   
  2    5    1    706.1837   1084.5128  -180.0  2.06907  0.05   
  0    4    5    3828.9779  6347.9952  180.0   2.11889  0.27   
  2    5    -2   0.5122     0.9588     -180.0  2.11379  0.00   
  2    0    2    2022.7827  1200.8544  0.0     2.04922  0.07   
  1    12   -1   6660.7813  12142.1213 0.0     2.09589  0.46   
  2    1    2    1562.5506  911.3740   -0.0    2.04388  0.10   
  2    1    -3   789.8022   1383.2769  0.0     2.11723  0.06   
  1    1    -5   390.5739   459.8353   -180.0  2.12552  0.03   
  1    10   -3   3.4555     6.2810     -0.0    2.10200  0.00   
  1    9    3    267.9265   184.4259   -180.0  2.05517  0.02   
  2    2    2    1136.4836  749.8024   180.0   2.02810  0.07   
  2    2    -3   636.1255   1146.8091  0.0     2.09970  0.04   
  0    9    4    2422.9759  5632.8279  -0.0    2.08177  0.16   
  1    2    -5   0.4514     0.8501     -0.0    2.10779  0.00   
  1    12   1    3108.7272  1807.4264  0.0     2.04543  0.20   
  1    11   2    130.2521   78.0109    -0.0    2.03966  0.01   
  0    5    5    20.4343    28.3785    -0.0    2.06746  0.00   
  1    6    4    1719.3215  1135.3785  -180.0  2.02803  0.11   
  2    3    2    540.6346   891.4273   180.0   2.00260  0.03   
  2    3    -3   4621.8703  8136.6020  -180.0  2.07144  0.31   
  2    7    0    5966.9166  4229.0011  0.0     2.02436  0.38   
  2    7    -1   1143.9800  694.0425   180.0   2.03802  0.07   
  2    6    1    276.3695   367.1674   180.0   2.01089  0.02   
  2    6    -2   4741.3347  2949.3783  -180.0  2.05187  0.31   
  1    8    -4   530.9450   1041.9603  -180.0  2.07368  0.04   
  1    3    -5   2087.5304  4790.9099  0.0     2.07920  0.14   
  0    13   2    2765.5786  1821.8124  -180.0  2.02822  0.18   
  0    14   0    10850.5415 7945.2756  -180.0  2.02320  0.34   
  2    4    2    1396.8289  2570.6598  -0.0    1.96845  0.08   
  2    4    -3   12652.3077 7923.9804  -180.0  2.03372  0.81   
  1    12   -2   13.9301    14.8666    180.0   2.01498  0.00   
  1    4    -5   2.6348     1.5615     0.0     2.04107  0.00   
  0    6    5    387.7600   550.7707   -0.0    2.00942  0.02   
  0    14   1    2262.4856  3929.2112  180.0   1.99043  0.14   
  0    12   3    4912.3158  8570.0398  0.0     1.99011  0.30   
  1    7    4    3787.2962  8254.1131  0.0     1.96366  0.23   
  1    13   0    153.8963   276.0811   -180.0  1.97495  0.01   
  2    7    1    8.4633     33.6202    -180.0  1.94808  0.00   
  1    10   3    313.1490   851.6805   0.0     1.95950  0.02   
  2    7    -2   1227.2393  2286.4432  0.0     1.98527  0.07   
  0    10   4    335.7527   635.2240   180.0   1.98252  0.02   
  1    11   -3   686.3553   1198.2154  -180.0  1.99007  0.04   
  2    8    0    313.4125   1205.2954  0.0     1.95100  0.02   
  2    8    -1   112.6142   250.7754   -180.0  1.96321  0.01   
  2    5    2    2604.4631  3221.7338  -180.0  1.92702  0.15   
  2    5    -3   4004.2819  7197.3869  -0.0    1.98812  0.25   
  1    13   -1   572.3866   1143.7245  180.0   1.96567  0.03   
  1    9    -4   2077.6380  3873.1391  -0.0    1.98521  0.13   
  1    5    -5   3225.6709  5336.0468  180.0   1.99498  0.20   
_reflns_number_total  215
_reflns_limit_h_min  1
_reflns_limit_h_max  1
_reflns_limit_k_min  5
_reflns_limit_k_max  5
_reflns_limit_l_min  -5
_reflns_limit_l_max  -5
_reflns_d_resolution_low    14.162
_reflns_d_resolution_high   1.927

# POWDER DATA TABLE
_pd_meas_2theta_range_min  1.00000
_pd_meas_2theta_range_max  21.99160
_pd_meas_2theta_range_inc  0.00791
_pd_proc_2theta_range_min  0.99926
_pd_proc_2theta_range_max  21.99086
_pd_proc_2theta_range_inc  0.00791
_pd_proc_number_of_points  2500

loop_
   _pd_meas_intensity_total
   _pd_calc_intensity_total
   _pd_proc_intensity_bkg_calc
   _pd_proc_ls_weight
  10099.7      10073.6615   10053.0346  0.0000990134 
  9948.21      9990.4059    9969.6125   0.0001005206 
  9797.45      9909.1152    9888.1533   0.0001020673 
  9733.94      9829.7495    9808.6169   0.0001027334 
  9611.21      9752.2695    9730.9641   0.0001040451 
  9371.8       9676.6365    9655.1561   0.000106703 
  9766.99      9602.8125    9581.155    0.0001023857 
  9376.23      9530.7602    9508.9232   0.0001066528 
  9287.37      9460.4429    9438.424    0.0001076731 
  9452.14      9391.8243    9369.6213   0.0001057962 
  9080.3       9324.8689    9302.4794   0.0001101285 
  9257.34      9259.5418    9236.9634   0.0001080223 
  9232.04      9195.8087    9173.0389   0.0001083184 
  8996.27      9133.6359    9110.6721   0.0001111571 
  9032.62      9072.9901    9049.8298   0.0001107098 
  8886.48      9013.8387    8990.4793   0.0001125306 
  8845.06      8956.1497    8932.5886   0.0001130574 
  8987.72      8899.8916    8876.126    0.0001112629 
  8640.46      8845.0334    8821.0606   0.0001157345 
  8761.92      8791.5447    8767.362    0.0001141303 
  8740.52      8739.3957    8715.0001   0.0001144098 
  8511.75      8688.557     8663.9456   0.0001174845 
  8560.78      8638.9997    8614.1696   0.0001168117 
  8569.87      8590.6955    8565.6437   0.0001166879 
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  5132.57      4769.4067    4229.1804   0.0001948345 
  5165.43      4777.0347    4225.6909   0.0001935949 
  5202.81      4783.1893    4222.2316   0.0001922039 
  5242.93      4787.6478    4218.8037   0.0001907329 
  5272.67      4790.3505    4215.4085   0.0001896575 
  5300.07      4791.3514    4212.0472   0.0001886766 
  5315.88      4790.7659    4208.7211   0.0001881155 
  5322.59      4788.6929    4205.4314   0.0001878784 
  5335.93      4785.1693    4202.1793   0.0001874085 
  5350.28      4780.1426    4198.9661   0.0001869061 
  5383.57      4773.4733    4195.7929   0.0001857504 
  5420.06      4764.981     4192.6611   0.0001844996 
  5447.84      4754.4772    4189.5717   0.0001835589 
  5455.21      4741.8244    4186.5261   0.000183311 
  5421.52      4727.0017    4183.5254   0.00018445 
  5350.15      4710.1447    4180.5708   0.0001869107 
  5238         4691.5548    4177.6635   0.0001909122 
  5107.17      4671.6978    4174.8047   0.000195803 
  4972.17      4651.1385    4171.9955   0.0002011195 
  4856.9       4630.4738    4169.237    0.0002058924 
  4740.21      4610.2833    4166.5304   0.000210961 
  4652.38      4591.0547    4163.8769   0.0002149435 
  4562.05      4573.1808    4161.2775   0.0002192 
  4487.72      4556.9477    4158.7333   0.0002228306 
  4430.47      4542.5294    4156.2453   0.0002257095 
  4375.7       4530.0229    4153.8148   0.0002285347 
  4325.84      4519.4542    4151.4426   0.0002311691 
  4289.36      4510.807     4149.1299   0.0002331351 
  4249.57      4504.0318    4146.8776   0.0002353181 
  4228.52      4499.0658    4144.6867   0.0002364899 
  4202.71      4495.8518    4142.5582   0.0002379418 
  4177.4       4494.3497    4140.493    0.0002393834 
  4164.96      4494.5372    4138.492    0.0002400984 
  4156.99      4496.4306    4136.5562   0.0002405589 
  4146.93      4500.0701    4134.6863   0.000241142 
  4139.06      4505.5154    4132.8833   0.000241601 
  4139.29      4512.8435    4131.1479   0.0002415874 
  4149.57      4522.1314    4129.481    0.0002409892 
  4169.54      4533.464     4127.8832   0.0002398344 
  4189.24      4546.9125    4126.3553   0.0002387071 
  4227.77      4562.5453    4124.8979   0.0002365313 
  4265.86      4580.4316    4123.5119   0.000234419 
  4298.79      4600.6137    4122.1976   0.0002326233 
  4354.19      4623.1       4120.9559   0.0002296637 
  4407.69      4647.8558    4119.7871   0.0002268765 
  4461.92      4674.7526    4118.6918   0.0002241188 
  4515.5       4703.5612    4117.6704   0.0002214592 
  4571.67      4733.9305    4116.7235   0.0002187386 
  4613.22      4765.396     4115.8513   0.0002167683 
  4643.49      4797.3561    4115.0542   0.0002153556 
  4670.04      4829.1161    4114.3325   0.0002141309 
  4668.81      4859.8767    4113.6864   0.0002141873 
  4680.58      4888.7607    4113.1162   0.0002136485 
  4666.5       4914.8004    4112.622    0.0002142933 
  4638.67      4936.9918    4112.2038   0.0002155789 
  4606.08      4954.3504    4111.8618   0.0002171044 
  4565.51      4965.998     4111.5958   0.000219034 
  4524.74      4971.29      4111.4059   0.0002210071 
  4477.17      4969.8859    4111.2919   0.0002233558 
  4447.91      4961.8172    4111.2536   0.0002248244 
  4408.31      4947.4692    4111.2908   0.0002268443 
  4374.39      4927.5243    4111.4031   0.0002286031 
  4344.29      4902.8591    4111.5902   0.0002301874 
  4321.95      4874.5936    4111.8517   0.0002313766 
  4307.42      4843.8025    4112.1869   0.0002321578 
  4293.58      4811.5916    4112.5954   0.000232906 
  4284.94      4778.9867    4113.0765   0.0002333759 
  4280.73      4746.9268    4113.6295   0.0002336049 
  4276.86      4716.2056    4114.2534   0.0002338164 
  4278.77      4687.4461    4114.9476   0.0002337121 
  4284.25      4661.1342    4115.711    0.000233413 
  4296.41      4637.6014    4116.5425   0.0002327525 
  4314.83      4617.0409    4117.441    0.0002317586 
  4323.3       4599.5581    4118.4054   0.0002313048 
  4347.9       4585.1638    4119.4343   0.0002299961 
  4371.9       4573.8011    4120.5263   0.0002287338 
  4402.03      4565.3721    4121.68     0.0002271679 
  4415.41      4559.7214    4122.8938   0.0002264799 
  4441.35      4556.6585    4124.1659   0.0002251565 
  4463.72      4555.9507    4125.4946   0.0002240282 
  4494.81      4557.2973    4126.8782   0.0002224791 
  4511.11      4560.3587    4128.3144   0.0002216749 
  4531.08      4564.7265    4129.8014   0.0002206979 
  4541.87      4569.9318    4131.3369   0.0002201736 
  4535.59      4575.4765    4132.9185   0.0002204784 
  4531.89      4580.8144    4134.544    0.0002206586 
  4505.94      4585.3832    4136.2106   0.0002219293 
  4480.72      4588.6393    4137.9159   0.0002231783 
  4442.58      4590.0637    4139.657    0.000225095 
  4397.64      4589.2314    4141.4311   0.0002273947 
  4368.48      4585.8503    4143.2351   0.0002289124 
  4325.37      4579.8056    4145.0659   0.0002311937 
  4291.46      4571.1888    4146.9201   0.0002330212 
  4265.62      4560.2774    4148.7945   0.0002344326 
  4216.06      4547.5039    4150.6854   0.0002371882 
  4187.46      4533.377     4152.5891   0.0002388082 
  4148.42      4518.4345    4154.5019   0.0002410551 
  4130.98      4503.1799    4156.4197   0.0002420733 
  4104.68      4488.0354    4158.3384   0.0002436242 
  4088.97      4473.3456    4160.2538   0.00024456 
  4080.7       4459.3011    4162.1615   0.0002450557 
  4064.24      4446.1639    4164.0567   0.0002460484 
  4064.11      4433.952     4165.9349   0.0002460561 
  4059.35      4422.671     4167.791    0.0002463443 
  4071.59      4412.2645    4169.62     0.0002456044 
  4066.22      4402.6517    4171.4167   0.0002459288 
  4074.26      4393.7261    4173.1756   0.0002454436 
  4089.19      4385.3889    4174.8912   0.000244547 
  4093.5       4377.5588    4176.5576   0.0002442902 
  4107.44      4370.1722    4178.1689   0.0002434607 
  4106.77      4363.2006    4179.719    0.000243501 
  4124.64      4356.6378    4181.2015   0.0002424459 
  4128.82      4350.4872    4182.6099   0.0002421999 
  4135.32      4344.7659    4183.9375   0.0002418189 
  4133.72      4339.4884    4185.1773   0.0002419129 
  4134.94      4334.6622    4186.3222   0.0002418415 
  4123.56      4330.2926    4187.3648   0.0002425093 
  4116.04      4326.3727    4188.2977   0.0002429525 
  4122.63      4322.8931    4189.113    0.0002425637 
  4110.68      4319.8415    4189.8027   0.0002432686 
  4106         4317.0282    4190.3587   0.0002435459 
  4099.92      4314.7495    4190.7724   0.0002439073 
  4093.14      4312.874     4191.0353   0.0002443108 
  4085.98      4311.3537    4191.1384   0.0002447391 
  4079.96      4310.1743    4191.0725   0.0002451002 
  4083.31      4309.3186    4190.8283   0.0002448992 
  4081.42      4308.7663    4190.3961   0.0002450127 
  4077.24      4308.499     4189.766    0.0002452637 
  4083.64      4308.4886    4188.9279   0.0002448793 
  4076.88      4308.6976    4187.8713   0.0002452852 
  4088.78      4309.0786    4186.5856   0.0002445715 
  4084         4309.5605    4185.0598   0.0002448578 
  4097.05      4310.0478    4183.2828   0.0002440781 
  4097.28      4310.4187    4181.2429   0.0002440643 
  4104.58      4310.512     4178.9284   0.0002436303 
  4114.18      4310.1411    4176.3273   0.0002430616 
  4124.39      4309.0919    4173.4271   0.0002424602 
  4134.68      4307.1427    4170.2152   0.0002418565 
  4138.22      4304.0601    4166.6786   0.0002416498 
  4160.04      4299.7452    4162.804    0.0002403821 
  4170.69      4294.0728    4158.5779   0.0002397683 
  4182.11      4287.0296    4153.9863   0.000239114 
  4202.27      4278.6814    4149.0149   0.0002379668 
  4211.22      4269.1593    4143.6493   0.000237461 
  4238.16      4258.6309    4137.8744   0.0002359518 
  4233.5       4247.2795    4131.6752   0.0002362115 
  4262.43      4235.2739    4125.0359   0.0002346079 
  4267.29      4222.7605    4117.9406   0.0002343407 
  4285.67      4209.8526    4110.3731   0.000233336 
  4294.93      4196.6259    4102.3167   0.0002328328 
  4301.29      4183.1293    4093.7544   0.0002324885 
  4321.98      4169.3856    4084.6687   0.0002313752 
  4323.28      4155.3947    4075.042    0.0002313055 
  4338.6       4141.145     4064.856    0.0002304894 
  4336.06      4126.6144    4054.0922   0.0002306239 
  4344.07      4111.771     4042.7316   0.0002301993 
  4346.78      4096.5811    4030.755    0.0002300555 
  4341.5       4081.0082    4018.1426   0.0002303356 
  4342.5       4065.0126    4004.8741   0.0002302824 
  4324         4048.5561    3990.929    0.0002312675 
  4321.95      4031.5987    3976.2864   0         
  4314.97      0            0           0         
  4307.29      0            0           0         
  4303.32      0            0           0         
  4290.61      0            0           0         
  4291.29      0            0           0         
  4291.1       0            0           0         
    
#--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_CP2_CO2_pwd_16
_database_code_depnum_ccdc_archive 'CCDC 2017630'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 16: 35 atm CO2 depres
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_16
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.726(9)
_cell_length_b                   28.290(5)
_cell_length_c                   11.206(31)
_cell_angle_alpha                90
_cell_angle_beta                 98.33(9)
_cell_angle_gamma                90
_cell_volume                     1482.5(13)
_cell_angle_dihedral             108.37(9)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.366(17) 0.1894(12) 0.581(6) 1.000 Uiso 0.004 4
O1 O 0.54(5) 0.1709(14) 0.751(10) 1.000 Uiso 0.015 4
O2 O 0.829(31) 0.1948(18) 0.914(14) 1.000 Uiso 0.015 4
O3 O 1.165(27) 0.294(7) 0.970(11) 1.000 Uiso 0.015 4
O4 O 0.72(4) 0.302(8) 1.032(9) 1.000 Uiso 0.015 4
N1 N 0.48(4) 0.2531(10) 0.652(4) 1.000 Uiso 0.015 4
N2 N 0.69(3) 0.3352(18) 0.763(12) 1.000 Uiso 0.015 4
N3 N 0.259(6) 0.1205(11) 0.5417(24) 1.000 Uiso 0.015 4
C1 C 0.678(25) 0.2008(14) 0.816(11) 1.000 Uiso 0.015 4
C2 C 0.65(4) 0.2510(11) 0.761(6) 1.000 Uiso 0.015 4
C3 C 0.42(3) 0.2958(17) 0.597(12) 1.000 Uiso 0.015 4
C4 C 0.51(4) 0.3370(26) 0.657(14) 1.000 Uiso 0.015 4
C5 C 0.745(21) 0.2924(17) 0.822(8) 1.000 Uiso 0.015 4
C6 C 0.885(27) 0.2925(26) 0.954(8) 1.000 Uiso 0.015 4
C7 C 0.088(7) 0.1009(11) 0.6252(30) 1.000 Uiso 0.015 4
C8 C 0.300(12) 0.0957(14) 0.4335(25) 1.000 Uiso 0.015 4
C9 C 0.190(19) 0.0484(17) 0.4154(23) 1.000 Uiso 0.015 4
C10 C -0.026(3) 0.0537(10) 0.6064(29) 1.000 Uiso 0.015 4
C11 C 0.035(10) 0.0272(13) 0.5048(20) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.12532
_pd_proc_ls_prof_wR_factor       0.18463
_gsas_proc_ls_prof_R_B_factor    0.20455
_gsas_proc_ls_prof_wR_B_factor   0.28526
_pd_proc_ls_prof_wR_expected     0.01066
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    8786.055, -15316.456, -35414.266, 190921.254, 121537.616, 
    -1.023529392e6, -225663.379, 2.789260883e6, 279701.928, -4.057407349e6, 
    -228558.283, 2.996183300e6, 86285.267, -883082.361, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         14.145
_reflns_d_resolution_high        1.928

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00791
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00791
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
9535.99 9665.9103 9645.0619 0.0001048659
9354.4 9568.6369 9547.6206 0.0001069014
9186.84 9473.6316 9452.4453 0.0001088514
9146.52 9380.8501 9359.4918 0.0001093313
8999.12 9290.2491 9268.7164 0.000111122
8753.12 9201.7856 9180.0764 0.000114245
9091.28 9115.4175 9093.5296 0.0001099955
8741.77 9031.1034 9009.0346 0.0001143934
8587.79 8948.8026 8926.5504 0.0001164445
8747.42 8868.4748 8846.0369 0.0001143193
8385.83 8790.0806 8767.4546 0.0001192487
8510.61 8713.5812 8690.7647 0.0001175003
8489.97 8638.9384 8615.9289 0.0001177861
8213.45 8566.1146 8542.9095 0.0001217515
8257.87 8495.0728 8471.6696 0.0001210967
8098.72 8425.7768 8402.1728 0.0001234763
8092.83 8358.1907 8334.3833 0.0001235661
8211.01 8292.2794 8268.2659 0.0001217878
7877.03 8228.0083 8203.786 0.0001269515
7977.65 8165.3435 8140.9094 0.0001253502
7954.53 8104.2515 8079.6029 0.0001257145
7695.31 8044.6995 8019.8333 0.0001299493
7798.15 7986.6551 7961.5685 0.0001282356
7783.32 7930.0867 7904.7766 0.00012848
7535.25 7874.9629 7849.4262 0.0001327097
7738.28 7821.2532 7795.4867 0.0001292277
7461.27 7768.9273 7742.9279 0.0001340253
7504.66 7717.9556 7691.72 0.0001332504
7511.09 7668.309 7641.8338 0.0001331366
7442.11 7619.9589 7593.2408 0.0001343704
7375.4 7572.8771 7545.9126 0.0001355857
7397.15 7527.036 7499.8216 0.0001351872
7246.02 7482.4085 7454.9405 0.0001380067
7283.71 7438.9679 7411.2427 0.0001372925
7203.86 7396.688 7368.7018 0.0001388147
7178.79 7355.543 7327.2921 0.000139299
7184.47 7315.5077 7286.9882 0.0001391893
7099.29 7276.5573 7247.7651 0.0001408591
7092.31 7238.6673 7209.5985 0.0001409976
7105.38 7201.8139 7172.4643 0.0001407385
6976.87 7165.9735 7136.3389 0.000143331
6975.26 7131.1231 7101.1991 0.0001433636
7009.62 7097.2399 7067.0223 0.000142661
6890.14 7064.3018 7033.7861 0.0001451352
6951.68 7032.287 7001.4685 0.0001438502
6884.65 7001.1739 6970.048 0.0001452506
6832 6970.9741 6939.5035 0.0001463701
6865.27 6941.6021 6909.8143 0.0001456608
6782.64 6913.0699 6880.96 0.0001474352
6693.01 6885.3578 6852.9207 0.0001494097
6854.4 6858.4462 6825.6767 0.0001458917
6633.34 6832.316 6799.2088 0.0001507537
6680.12 6806.9484 6773.4982 0.0001496979
6664.49 6782.3252 6748.5263 0.0001500491
6666.95 6758.4281 6724.2749 0.0001499936
6654.2 6735.9109 6701.3976 0.000150281
6642.7 6713.4173 6678.538 0.0001505411
6540.18 6691.5979 6656.3467 0.0001529009
6642.94 6670.4361 6634.8066 0.0001505355
6465.09 6649.9155 6613.9015 0.0001546768
6550.2 6630.0201 6593.6152 0.0001526671
6505.12 6610.7343 6573.9317 0.0001537252
6496.66 6592.0425 6554.8356 0.0001539255
6509.72 6573.9299 6536.3117 0.0001536162
6433.47 6556.3816 6518.345 0.0001554372
6369.9 6539.3831 6500.9209 0.0001569882
6496.16 6522.9204 6484.0252 0.0001539369
6407 6506.9795 6467.6436 0.0001560794
6422.17 6491.547 6451.7626 0.0001557108
6475.38 6476.6094 6436.3687 0.0001544313
6317.78 6462.1538 6421.4485 0.0001582837
6357.06 6448.1675 6406.9893 0.0001573053
6387.84 6434.638 6392.9783 0.0001565477
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4007.59 4241.1894 4017.5265 0.0002495268
4024.49 4232.505 4018.9393 0.0002484784
4014.95 4224.2383 4020.2478 0.0002490694
4025.45 4216.363 4021.444 0.0002484197
4022.95 4208.8862 4022.5198 0.000248574
4023.1 4201.8305 4023.4668 0.0002485646
4024.16 4195.217 4024.2765 0.0002484988
4016.28 4189.0696 4024.9398 0.0002489868
4018.47 4183.3679 4025.4479 0.000248851
3999.57 4178.1802 4025.7912 0.0002500273
4001.52 4173.4695 4025.9603 0.0002499048
3995.69 4169.2236 4025.9453 0.0002502694
3994.13 4165.4244 4025.7361 0.0002503676
4001.31 4162.0551 4025.3223 0.0002499182
3987.03 4159.0936 4024.6933 0.0002508127
3998.38 4156.5179 4023.8381 0.0002501009
3980.31 4154.3089 4022.7457 0.0002512367
3990.2 4152.4404 4021.4044 0.0002506142
3990.41 4150.8852 4019.8027 0.0002506008
4001.15 4149.6119 4017.9283 0.0002499285
4000.46 4148.5734 4015.769 0.0002499712
4000.51 4147.7081 4013.3121 0.000249968
4012.54 4146.9341 4010.5447 0.0002492188
4007.29 4146.1344 4007.4534 0.0002495457
4022.36 4145.1621 4004.0248 0.0002486109
4028.75 4143.8261 4000.2448 0.0002482154
4034.05 4141.8992 3996.0994 0.0002478896
4051.59 4139.1337 3991.5738 0.0002468167
4060.41 4135.2378 3986.6532 0.0002462809
4083.17 4130.0545 3981.3224 0.0002449077
4082.46 4123.381 3975.5657 0.0002449498
4108.55 4115.1327 3969.3672 0.0002433947
4115.3 4105.3241 3962.7105 0.0002429957
4118.22 4094.0575 3955.5791 0.000242823
4137.94 4081.5028 3947.9559 0.0002416663
4149.04 4067.8655 3939.8234 0.0002410192
4158.96 4053.3494 3931.1638 0.0002404447
4156.2 4038.1421 3921.9589 0.0002406044
4173.32 4022.3907 3912.1902 0.0002396177
4170.53 4006.2057 3901.8386 0.0002397772
4185.16 3989.6591 3890.8847 0.0002389396
4191.74 3972.786 3879.3088 0.0002385648
4194.29 3955.5987 3867.0906 0.0002384197
4214.88 3938.0898 3854.2094 0.0002372547
4208.29 3920.2345 3840.6441 0.0002376265
4235.29 3902.0016 3826.3732 0.0002361114
4237.02 3883.3536 3811.3748 0.0002360149
4254.83 3864.2469 3795.6264 0.0002350267
4256.07 3844.6388 3779.1051 0.000234959
4262.05 3824.4832 3761.7876 0.0002346287
4272.92 3803.6759 3743.65 0.0002340318
4262.67 3782.2926 3724.6681 0.0002345949
4271.38 3760.2285 3704.817 0
4260.35 0 0 0
4248.46 0 0 0
4237.86 0 0 0
4224.54 0 0 0
4215.05 0 0 0
4209.29 0 0 0

#--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_CP2_CO2_pwd_23
_database_code_depnum_ccdc_archive 'CCDC 2017631'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 23: 4 atm CO2 depres
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_23
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.717(4)
_cell_length_b                   27.977(3)
_cell_length_c                   11.082(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.48(5)
_cell_angle_gamma                90
_cell_volume                     1449.9(6)
_cell_angle_dihedral             107.26(5)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.364(10) 0.1891(12) 0.582(4) 1.000 Uiso 0.004 4
O1 O 0.54(3) 0.1709(15) 0.751(7) 1.000 Uiso 0.015 4
O2 O 0.827(24) 0.1949(16) 0.915(10) 1.000 Uiso 0.015 4
O3 O 1.158(18) 0.293(4) 0.974(8) 1.000 Uiso 0.015 4
O4 O 0.719(23) 0.307(5) 1.031(6) 1.000 Uiso 0.015 4
N1 N 0.476(25) 0.2531(9) 0.652(7) 1.000 Uiso 0.015 4
N2 N 0.692(22) 0.3352(16) 0.762(7) 1.000 Uiso 0.015 4
N3 N 0.259(15) 0.1205(11) 0.542(6) 1.000 Uiso 0.015 4
C1 C 0.677(18) 0.2008(12) 0.816(9) 1.000 Uiso 0.015 4
C2 C 0.648(22) 0.2510(10) 0.761(7) 1.000 Uiso 0.015 4
C3 C 0.415(28) 0.2958(15) 0.597(8) 1.000 Uiso 0.015 4
C4 C 0.511(30) 0.3369(19) 0.657(9) 1.000 Uiso 0.015 4
C5 C 0.744(13) 0.2927(15) 0.822(5) 1.000 Uiso 0.015 4
C6 C 0.879(18) 0.2941(21) 0.955(5) 1.000 Uiso 0.015 4
C7 C 0.088(22) 0.1009(18) 0.625(7) 1.000 Uiso 0.015 4
C8 C 0.300(13) 0.0957(12) 0.434(6) 1.000 Uiso 0.015 4
C9 C 0.190(28) 0.0483(16) 0.4155(28) 1.000 Uiso 0.015 4
C10 C -0.026(8) 0.0537(12) 0.606(4) 1.000 Uiso 0.015 4
C11 C 0.035(16) 0.0272(14) 0.5048(26) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.10867
_pd_proc_ls_prof_wR_factor       0.16049
_gsas_proc_ls_prof_R_B_factor    0.16025
_gsas_proc_ls_prof_wR_B_factor   0.22861
_pd_proc_ls_prof_wR_expected     0.01130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    7510.617, -13417.656, -29690.604, 164802.583, 97478.707, 
    -860962.030, -173531.307, 2.302082166e6, 208382.762, -3.299300542e6, 
    -174120.567, 2.409104141e6, 69696.553, -705126.885, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         13.988
_reflns_d_resolution_high        1.931

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00788
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00788
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
8608.2071 8562.1101 8544.3859 0.0001161682
8419.0774 8466.1895 8448.324 0.0001187779
8248.0067 8372.2888 8354.2801 0.0001212414
8131.576 8280.371 8262.2175 0.0001229774
8028.2085 8190.3999 8172.0996 0.0001245608
7783.2695 8102.3395 8083.8908 0.0001284807
8052.218 8016.1547 7997.5556 0.0001241894
7676.0375 7931.8108 7913.0595 0.0001302755
7571.7239 7849.2737 7830.3682 0.0001320703
7655.7059 7768.5097 7749.4481 0.0001306215
7325.1464 7689.4858 7670.2661 0.000136516
7492.9977 7612.1694 7592.7895 0.0001334579
7370.2805 7536.5284 7516.9864 0.00013568
7158.533 7462.5314 7442.8251 0.0001396934
7159.8117 7390.1472 7370.2745 0.0001396685
7037.1255 7319.3453 7299.3041 0.0001421035
6938.3441 7250.0958 7229.8837 0.0001441266
7066.7921 7182.3689 7161.9838 0.0001415069
6711.2274 7116.1356 7095.5751 0.000149004
6819.7547 7051.3672 7030.6291 0.0001466328
6767.707 6988.0356 6967.1176 0.0001477605
6587.8576 6926.1131 6905.0126 0.0001517944
6569.0582 6865.5724 6844.287 0.0001522288
6603.326 6806.3867 6784.9139 0.0001514388
6343.4481 6748.5296 6726.8669 0.000157643
6501.3325 6691.9751 6670.1199 0.0001538146
6244.6442 6636.6978 6614.6474 0.0001601372
6275.8094 6582.6725 6560.4243 0.000159342
6248.9335 6529.8746 6507.4258 0.0001600273
6164.7921 6478.2797 6455.6275 0.0001622115
6090.5277 6427.8641 6405.0057 0.0001641894
6089.5603 6378.6043 6355.5367 0.0001642155
5976.6512 6330.4771 6307.1974 0.0001673178
5993.1313 6283.4599 6259.9651 0.0001668577
5910.1723 6237.5305 6213.8175 0.0001691998
5891.1798 6192.6668 6168.7325 0.0001697453
5890.6866 6148.8473 6124.6885 0.0001697595
5778.0863 6106.0509 6081.6644 0.0001730677
5784.4475 6064.2568 6039.6391 0.0001728774
5769.6175 6023.4445 5998.5923 0.0001733217
5667.1541 5983.5938 5958.5037 0.0001764554
5662.1717 5944.685 5919.3535 0.0001766107
5675.9545 5906.6988 5881.1223 0.0001761818
5549.604 5869.6161 5843.7908 0.000180193
5583.044 5833.418 5807.3403 0.0001791138
5498.8009 5798.0863 5771.7523 0.0001818578
5464.0739 5763.6028 5737.0086 0.0001830136
5454.9234 5729.9497 5703.0914 0.0001833206
5441.909 5697.1097 5669.9832 0.000183759
5343.404 5665.0656 5637.6667 0.0001871466
5439.8187 5633.8006 5606.1251 0.0001838297
5299.7321 5603.2981 5575.3417 0.0001886888
5323.5863 5573.5419 5545.3002 0.0001878433
5258.5063 5544.5161 5515.9846 0.0001901681
5255.3935 5516.2052 5487.3792 0.0001902807
5257.6878 5489.2215 5460.0964 0.0001901977
5234.1703 5462.2978 5432.8687 0.0001910522
5192.1733 5436.0437 5406.3057 0.0001925976
5244.9267 5410.4446 5380.3927 0.0001906604
5112.2425 5385.4864 5355.1155 0.0001956089
5161.1178 5361.1551 5330.4598 0.0001937565
5136.9025 5337.4369 5306.412 0.0001946698
5103.8193 5314.3185 5282.9584 0.0001959317
5106.7779 5292.1095 5260.0857 0.0001958182
5024.6022 5270.1524 5237.7808 0.0001990207
4994.8436 5248.7562 5216.0309 0.0002002065
5053.6439 5227.9083 5194.8234 0.000197877
4997.5987 5207.5968 5174.146 0.0002000961
4973.9253 5187.8094 5153.9866 0.0002010485
5019.3068 5168.5346 5134.3332 0.0001992307
4876.3893 5149.793 5115.1742 0.0002050698
4939.3598 5131.509 5096.4982 0.0002024554
4927.4055 5113.7038 5078.294 0.0002029466
4875.0037 5096.3664 5060.5506 0.000205128
4852.4319 5079.4863 5043.2571 0.0002060822
4882.2248 5063.053 5026.4031 0.0002048247
4777.3334 5047.0564 5009.9781 0.0002093218
4848.7018 5031.4865 4993.972 0.0002062408
4793.506 5016.3336 4978.3749 0.0002086156
4810.3171 5001.588 4963.1769 0.0002078865
4804.5496 4987.2404 4948.3685 0.0002081361
4736.0997 4973.2817 4933.9403 0.0002111442
4745.5217 4959.7028 4919.8832 0.000210725
4749.8532 4946.4951 4906.188 0.0002105328
4716.6776 4933.6498 4892.8461 0.0002120136
4758.373 4921.1587 4879.8487 0.0002101559
4731.2871 4909.0135 4867.1874 0.000211359
4694.7004 4897.2061 4854.854 0.0002130061
4744.8907 4885.7287 4842.8401 0.000210753
4664.036 4874.5736 4831.138 0.0002144066
4711.9091 4863.7334 4819.7398 0.0002122282
4697.0338 4853.2006 4808.6379 0.0002129003
4628.4062 4842.9682 4797.8248 0.0002160571
4673.2058 4833.0291 4787.2933 0.0002139859
4663.5204 4823.3765 4777.0361 0.0002144303
4595.2969 4814.0038 4767.0463 0.0002176138
4669.3172 4804.9044 4757.3169 0.0002141641
4620.1638 4796.072 4747.8414 0.0002164425
4631.0594 4787.5004 4738.6131 0.0002159333
4609.1407 4779.1837 4729.6256 0.0002169602
4597.1046 4771.1158 4720.8727 0.0002175282
4583.663 4763.2911 4712.3481 0.0002181661
4630.77 4755.7041 4704.0459 0.0002159468
4535.2719 4748.3492 4695.9602 0.0002204939
4589.0355 4741.2213 4688.0853 0.0002179107
4584.9309 4734.3152 4680.4155 0.0002181058
4545.7547 4727.6259 4672.9454 0.0002199855
4594.7544 4721.1485 4665.6696 0.0002176395
4528.6283 4714.8785 4658.5827 0.0002208174
4527.0966 4708.8112 4651.6798 0.0002208921
4575.7124 4702.9421 4644.9558 0.0002185452
4496.8903 4697.2671 4638.4058 0.0002223759
4540.0164 4691.782 4632.0251 0.0002202635
4567.5626 4686.4827 4625.8088 0.0002189351
4466.7555 4681.3655 4619.7526 0.0002238761
4537.0862 4676.4265 4613.8519 0.0002204058
4500.482 4671.6622 4608.1024 0.0002221984
4502.7388 4667.0692 4602.4999 0.0002220871
4514.9442 4662.644 4597.0402 0.0002214867
4502.4833 4658.3836 4591.7192 0.0002220997
4493.0439 4654.2848 4586.533 0.0002225663
4494.8157 4650.3447 4581.4778 0.0002224785
4440.7319 4646.5606 4576.5498 0.0002251881
4504.336 4642.9298 4571.7454 0.0002220083
4486.9473 4639.4497 4567.0609 0.0002228687
4479.0844 4636.1181 4562.4929 0.0002232599
4460.2763 4632.9326 4558.038 0.0002242014
4467.0957 4629.8912 4553.6929 0.0002238591
4455.3901 4626.9918 4549.4543 0.0002244472
4477.716 4624.2327 4545.3191 0.0002233281
4458.62 4621.6122 4541.2843 0.0002242846
4465.0704 4619.1288 4537.3468 0.0002239606
4489.5 4616.7811 4533.5038 0.000222742
4432.5304 4614.5677 4529.7524 0.0002256048
4454.3807 4612.4878 4526.0899 0.0002244981
4472.0283 4610.5403 4522.5135 0.0002236122
4445.3859 4608.7244 4519.0207 0.0002249523
4467.1925 4607.0397 4515.6089 0.0002238542
4438.6409 4605.4856 4512.2757 0.0002252942
4442.2025 4604.0618 4509.0186 0.0002251136
4478.7514 4602.7684 4505.8354 0.0002232765
4438.9828 4601.6054 4502.7236 0.0002252768
4464.8572 4600.573 4499.6812 0.0002239713
4459.1735 4599.6719 4496.7059 0.0002242568
4426.2667 4598.9027 4493.7957 0.000225924
4474.6389 4598.2662 4490.9486 0.0002234817
4445.0065 4597.7637 4488.1625 0.0002249715
4442.8703 4597.3965 4485.4356 0.0002250797
4465.2831 4597.1662 4482.766 0.00022395
4414.6356 4597.0747 4480.1519 0.0002265193
4458.9328 4597.124 4477.5916 0.0002242689
4436.3249 4597.3167 4475.0833 0.0002254118
4442.6536 4597.6555 4472.6253 0.0002250907
4441.5134 4598.1433 4470.2162 0.0002251485
4472.9948 4598.7835 4467.8544 0.0002235639
4435.2173 4599.5799 4465.5383 0.0002254681
4472.2918 4600.5365 4463.2665 0.000223599
4457.748 4601.6579 4461.0376 0.0002243285
4457.4833 4602.9489 4458.8502 0.0002243418
4452.9402 4604.4148 4456.703 0.0002245707
4446.0093 4606.1056 4454.5948 0.0002249208
4468.6916 4607.9398 4452.5242 0.0002237791
4506.8983 4609.9683 4450.4901 0.0002218821
4429.8785 4612.1985 4448.4914 0.0002257398
4478.0955 4614.6386 4446.5268 0.0002233092
4479.0261 4617.2976 4444.5954 0.0002232628
4496.0749 4620.1851 4442.6961 0.0002224162
4499.5514 4623.3114 4440.8279 0.0002222444
4481.9496 4626.6882 4438.9898 0.0002231172
4501.8136 4630.3275 4437.1808 0.0002221327
4498.5542 4634.2428 4435.4002 0.0002222936
4498.4887 4638.4486 4433.6469 0.0002222969
4517.8204 4642.9607 4431.9202 0.0002213457
4548.407 4647.7964 4430.2192 0.0002198572
4499.225 4652.974 4428.5432 0.0002222605
4572.9086 4661.3711 4429.7484 0.0002186792
4527.099 4667.3114 4428.136 0.000220892
4575.9399 4673.6602 4426.5465 0.0002185343
4555.8062 4680.4439 4424.9792 0.0002195001
4574.9863 4687.6911 4423.4336 0.0002185799
4586.4037 4695.4331 4421.909 0.0002180358
4618.7084 4703.7044 4420.4048 0.0002165107
4600.8128 4712.5426 4418.9205 0.0002173529
4620.9915 4721.9888 4417.4555 0.0002164038
4616.7085 4732.0885 4416.0093 0.0002166045
4634.1144 4742.892 4414.5814 0.000215791
4660.19 4754.454 4413.1713 0.0002145835
4659.9251 4766.8357 4411.7786 0.0002145957
4680.8314 4780.1045 4410.4029 0.0002136373
4694.0492 4794.3353 4409.0437 0.0002130357
4718.7504 4809.6113 4407.7006 0.0002119205
4740.1113 4826.025 4406.3733 0.0002109655
4797.8314 4843.6806 4405.0614 0.0002084275
4731.7752 4862.6924 4403.7645 0.0002113372
4809.0563 4883.1909 4402.4824 0.000207941
4839.8651 4905.3218 4401.2148 0.0002066173
4844.8729 4929.2499 4399.9612 0.0002064038
4857.3238 4955.1613 4398.7216 0.0002058747
4921.7583 4983.267 4397.4956 0.0002031794
4918.522 5013.8072 4396.2829 0.0002033131
4994.6165 5047.0574 4395.0834 0.0002002156
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3022.9444 3179.0354 3054.7085 0.0003308033
3022.0912 3163.3173 3047.3514 0.0003308967
3025.5561 3148.0841 3039.5756 0.0003305178
3028.3103 3133.2299 3031.3665 0.0003302172
3038.9599 3118.627 3022.7091 0.00032906
3054.4168 3104.2149 3013.5879 0.0003273947
3057.4206 3089.8772 3003.9875 0.0003270731
3089.7843 3075.5274 2993.8918 0.0003236472
3093.2116 3061.0859 2983.2845 0.0003232886
3124.2751 3046.4784 2972.1488 0.0003200742
3144.6698 3031.6402 2960.4679 0.0003179984
3171.0888 3016.5126 2948.2242 0.0003153491
3204.5356 3001.0413 2935.4001 0.0003120577
3215.63 2985.1788 2921.9774 0.0003109811
3252.1578 2968.8815 2907.9376 0
3267.8077 0 0 0
3293.1612 0 0 0
3316.6447 0 0 0
3326.2894 0 0 0
3357.094 0 0 0
3378.3473 0 0 0

#--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_CP2_CO2_pwd_12
_database_code_depnum_ccdc_archive 'CCDC 2017633'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 12: 50 atm CO2
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_12
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.728(11)
_cell_length_b                   28.336(6)
_cell_length_c                   11.23(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.52(11)
_cell_angle_gamma                90
_cell_volume                     1488.1(15)
_cell_angle_dihedral             107.03(6)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.367(18) 0.1894(14) 0.581(6) 1.000 Uiso 0.004 4
O1 O 0.54(6) 0.1709(13) 0.751(11) 1.000 Uiso 0.015 4
O2 O 0.83(3) 0.1948(17) 0.913(12) 1.000 Uiso 0.015 4
O3 O 1.164(30) 0.292(7) 0.971(12) 1.000 Uiso 0.015 4
O4 O 0.73(4) 0.304(8) 1.031(10) 1.000 Uiso 0.015 4
N1 N 0.48(3) 0.2531(11) 0.652(5) 1.000 Uiso 0.015 4
N2 N 0.69(4) 0.3352(18) 0.763(13) 1.000 Uiso 0.015 4
N3 N 0.259(7) 0.1205(10) 0.5417(23) 1.000 Uiso 0.015 4
C1 C 0.681(28) 0.2008(14) 0.816(11) 1.000 Uiso 0.015 4
C2 C 0.65(4) 0.2510(12) 0.761(7) 1.000 Uiso 0.015 4
C3 C 0.42(3) 0.2958(15) 0.597(5) 1.000 Uiso 0.015 4
C4 C 0.51(4) 0.3370(23) 0.657(11) 1.000 Uiso 0.015 4
C5 C 0.745(22) 0.2923(16) 0.822(8) 1.000 Uiso 0.015 4
C6 C 0.884(29) 0.2926(27) 0.954(8) 1.000 Uiso 0.015 4
C7 C 0.087(6) 0.1009(9) 0.625(3) 1.000 Uiso 0.015 4
C8 C 0.300(13) 0.0957(12) 0.4335(17) 1.000 Uiso 0.015 4
C9 C 0.190(22) 0.0484(18) 0.4154(26) 1.000 Uiso 0.015 4
C10 C -0.0259(24) 0.0537(8) 0.606(3) 1.000 Uiso 0.015 4
C11 C 0.035(11) 0.0272(12) 0.5048(18) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375


_pd_proc_ls_prof_R_factor        0.13890
_pd_proc_ls_prof_wR_factor       0.19632
_gsas_proc_ls_prof_R_B_factor    0.21614
_gsas_proc_ls_prof_wR_B_factor   0.29724
_pd_proc_ls_prof_wR_expected     0.01074
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    9187.513, -18848.781, -31544.263, 239218.916, 69985.944, 
    -1.291254510e6, -5965.554, 3.510540048e6, -137446.520, -5.056967585e6, 
    141636.105, 3.675002761e6, -38559.853, -1.061113861e6, 


_diffrn_ambient_temperature  300
_diffrn_ambient_pressure  100

# STRUCTURE FACTOR TABLE
loop_
   _refln_index_h
   _refln_index_k
   _refln_index_l
   _refln_F_squared_meas
   _refln_F_squared_calc
   _refln_phase_calc
   _refln_d_spacing
   _gsas_i100_meas
  0    2    0    63349.6671 62690.9233 180.0   14.16779 100.00 
  0    1    1    18312.8667 23420.9784 -180.0  10.34155 30.80  
  0    2    1    7112.7336  1598.2398  0.0     8.74145  8.55   
  0    3    1    35630.8021 7102.1622  -0.0    7.19552  28.99  
  0    4    0    8049.4314  1872.8510  0.0     7.08390  3.17   
  0    4    1    7506.2597  1383.8879  -180.0  5.97268  4.20   
  0    0    2    30385.2784 10337.4414 0.0     5.55388  7.35   
  0    1    2    25108.7521 8264.0471  180.0   5.45018  11.70  
  0    2    2    308.3439   15.6197    180.0   5.17078  0.13   
  0    5    1    28148.7512 5877.8714  -180.0  5.04807  11.24  
  0    3    2    80.1179    108.9946   -0.0    4.78755  0.03   
  1    0    0    25839.0458 9344.9819  180.0   4.67560  4.42   
  0    6    0    16583.1121 9046.8278  0.0     4.72260  2.90   
  1    1    0    1198.3923  200.3384   180.0   4.61322  0.40   
  1    2    0    52540.4509 21854.0448 -0.0    4.44006  16.21  
  1    1    -1   4070.7957  1367.3857  180.0   4.49988  1.29   
  0    4    2    578.4345   270.2080   0.0     4.37072  0.17   
  0    6    1    2802.2509  1050.8542  -0.0    4.34610  0.83   
  1    2    -1   25226.5571 8729.0490  0.0     4.33874  7.43   
  1    3    0    8128.9857  5282.8396  -180.0  4.19029  2.23   
  1    1    1    1293.2383  842.8353   180.0   4.05548  0.33   
  1    3    -1   107.3541   61.4099    -180.0  4.10481  0.03   
  1    2    1    22296.9440 9447.4568  -0.0    3.93634  5.40   
  0    5    2    3406.6224  1245.4018  0.0     3.96662  0.84   
  1    4    0    294.3435   121.5671   0.0     3.90224  0.07   
  1    3    1    22732.1612 8993.7456  -180.0  3.75915  5.01   
  1    4    -1   11324.3579 6563.5770  -180.0  3.83292  2.60   
  1    0    -2   61046.2386 28261.4617 0.0     3.87067  7.14   
  0    7    1    15542.7268 7790.5482  -0.0    3.80326  3.51   
  1    1    -2   74253.5789 43003.5061 180.0   3.83505  17.05  
  1    2    -2   46437.7031 15252.3270 180.0   3.73383  10.10  
  0    1    3    9016.7098  1159.6666  180.0   3.67138  1.90   
  1    5    0    9.8616     1.9857     0.0     3.60656  0.00   
  1    4    1    1534.6070  469.2248   0.0     3.54700  0.30   
  0    6    2    684.4411   169.5452   -0.0    3.59776  0.14   
  0    2    3    16104.4438 5346.6506  0.0     3.58228  3.22   
  1    5    -1   206.4223   64.5279    -0.0    3.55163  0.04   
  0    8    0    121506.9991 37239.6203 180.0   3.54195  11.88  
  1    3    -2   28895.7828 9674.0146  -0.0    3.58159  5.78   
  0    3    3    2264.9977  3857.2356  -0.0    3.44718  0.42   
  1    0    2    2886.6596  1573.6829  -180.0  3.34116  0.25   
  1    1    2    22.4711    10.4855    0.0     3.31817  0.00   
  1    5    1    2717.7924  1291.5093  -0.0    3.32057  0.47   
  0    8    1    102.3388   81.5460    180.0   3.37454  0.02   
  1    4    -2   869.1133   1079.7814  -0.0    3.39669  0.16   
  1    6    0    9706.6235  4685.4601  -180.0  3.32264  1.67   
  1    2    2    34728.9198 8375.7666  -0.0    3.25196  5.71   
  1    6    -1   11126.5376 3521.6825  -0.0    3.27954  1.86   
  0    4    3    27396.2070 8910.5756  -180.0  3.28140  4.59   
  0    7    2    4599.6185  1294.5231  -180.0  3.27126  0.77   
  1    3    2    14237.2709 6925.0194  -180.0  3.14989  2.20   
  1    5    -2   4235.9271  1317.7028  0.0     3.19629  0.67   
  1    6    1    18.8614    21.0695    180.0   3.09502  0.00   
  0    5    3    4623.7636  4989.8528  180.0   3.09966  0.69   
  1    4    2    725.5772   455.4658   0.0     3.02190  0.10   
  1    7    0    127.2289   128.4267   -0.0    3.06036  0.02   
  1    1    -3   449.2917   394.5860   -0.0    3.11879  0.07   
  0    9    1    347.9132   237.3082   -180.0  3.02907  0.05   
  1    7    -1   282.4899   187.0631   180.0   3.02658  0.04   
  1    2    -3   159.0389   164.2563   -0.0    3.06362  0.02   
  0    8    2    13146.5597 6109.6080  180.0   2.98634  1.82   
  1    6    -2   8069.1832  3865.9629  0.0     2.99364  1.12   
  1    5    2    238.2394   135.9683   -180.0  2.87818  0.03   
  1    3    -3   176.8719   78.6910    0.0     2.97783  0.02   
  1    7    1    336.9904   189.5278   0.0     2.87975  0.04   
  0    6    3    2639.8689  2558.5369  -0.0    2.91382  0.35   
  1    8    0    2715.9555  1772.9112  0.0     2.82331  0.34   
  0    10   0    35258.3766 20121.0678 -0.0    2.83356  2.19   
  1    4    -3   3466.5189  2266.2434  180.0   2.86899  0.44   
  1    8    -1   98.9780    95.3625    180.0   2.79672  0.01   
  1    7    -2   7764.8596  7409.2192  -180.0  2.79755  0.94   
  1    6    2    1478.3301  2020.7318  -180.0  2.72756  0.17   
  0    0    4    395.6156   489.2829   180.0   2.77694  0.02   
  1    1    3    35.4594    25.7606    0.0     2.70116  0.00   
  0    1    4    4712.1708  5973.7999  180.0   2.76370  0.56   
  0    10   1    1887.7294  1980.5155  -180.0  2.74563  0.22   
  0    9    2    665.2429   748.0619   -0.0    2.73892  0.08   
  0    7    3    350.7060   448.9537   -0.0    2.73207  0.04   
  1    2    3    20.0288    32.5718    -0.0    2.66507  0.00   
  0    2    4    22.5526    31.2536    -180.0  2.72509  0.00   
  1    8    1    387.5540   486.0499   180.0   2.67964  0.04   
  1    5    -3   1388.7678  1459.3814  180.0   2.74514  0.16   
  1    3    3    5747.9846  3672.7401  -180.0  2.60802  0.60   
  0    3    4    989.5864   1595.8300  -0.0    2.66418  0.11   
  1    9    0    997.3729   602.4972   -0.0    2.61152  0.11   
  1    7    2    1437.3893  1932.9544  -0.0    2.57678  0.15   
  1    8    -2   4051.7133  2402.9703  180.0   2.61303  0.43   
  1    9    -1   146.5499   142.4839   -180.0  2.59044  0.02   
  1    4    3    6190.7107  3685.8800  0.0     2.53397  0.61   
  1    6    -3   1364.5817  805.0595   -0.0    2.61354  0.14   
  0    4    4    5.6375     6.2896     0.0     2.58539  0.00   
  0    8    3    14.2333    16.3330    0.0     2.55944  0.00   
  0    10   2    26957.2314 15938.0939 -0.0    2.52404  2.65   
  1    9    1    775.9081   722.9874   -180.0  2.49657  0.07   
  0    11   1    3404.7247  2269.0823  180.0   2.50937  0.33   
  1    0    -4   1547.3295  1808.4402  0.0     2.55999  0.08   
  1    1    -4   664.8039   538.9200   180.0   2.54961  0.07   
  1    5    3    45.7156    32.1951    -0.0    2.44742  0.00   
  0    5    4    2097.7253  2148.1022  0.0     2.49366  0.20   
  1    2    -4   5924.9303  3588.9623  180.0   2.51920  0.58   
  1    8    2    7267.1799  5220.2616  0.0     2.43044  0.66   
  1    7    -3   46.1111    58.2013    -180.0  2.48000  0.00   
  1    10   0    256.9075   182.2422   180.0   2.42329  0.02   
  1    9    -2   5454.0631  3927.9287  -0.0    2.44244  0.50   
  1    3    -4   872.5952   850.9555   -0.0    2.47085  0.08   
  1    10   -1   2775.9271  2151.3930  -180.0  2.40641  0.25   
  0    9    3    368.1736   374.3403   -180.0  2.39851  0.03   
  1    6    3    2151.6620  2082.5031  180.0   2.35279  0.18   
  0    6    4    466.6595   572.3349   -0.0    2.39377  0.04   
  2    0    0    1103.1356  1428.8374  180.0   2.33780  0.05   
  2    1    0    2925.8423  4047.4779  -0.0    2.32988  0.24   
  2    1    -1   1112.5792  1108.5792  -0.0    2.35111  0.09   
  0    12   0    4984.4884  4652.4452  180.0   2.36130  0.21   
  1    4    -4   333.8905   251.6316   -0.0    2.40760  0.03   
  1    10   1    81.1779    112.2652   -0.0    2.33061  0.01   
  2    2    0    1553.6323  1323.8388  0.0     2.30661  0.13   
  2    2    -1   1943.3192  2656.2134  -180.0  2.32720  0.16   
  0    11   2    11.8127    15.5154    0.0     2.33684  0.00   
  1    8    -3   93.6105    97.8077    180.0   2.34873  0.01   
  1    9    2    1326.6420  1003.6262  180.0   2.29137  0.11   
  0    12   1    6583.9239  5880.4639  -0.0    2.30969  0.54   
  2    3    0    2471.9373  1550.8654  180.0   2.26932  0.20   
  2    3    -1   9029.9960  6648.9795  180.0   2.28892  0.73   
  1    5    -4   75.0015    102.6520   0.0     2.33300  0.01   
  1    7    3    195.2139   100.4736   0.0     2.25395  0.02   
  1    0    4    55.2097    27.9868    180.0   2.24589  0.00   
  0    7    4    8359.8848  6224.3942  -180.0  2.28990  0.67   
  1    1    4    25701.1967 15012.4383 -0.0    2.23887  1.97   
  1    10   -2   2312.0779  1653.4678  -0.0    2.28638  0.19   
  2    0    -2   22898.9164 15260.0453 -180.0  2.27886  0.91   
  1    11   0    4569.2393  2419.6125  180.0   2.25621  0.36   
  2    1    1    9.9862     15.4068    -0.0    2.21546  0.00   
  2    1    -2   29031.9640 18508.9209 -0.0    2.27153  2.30   
  1    2    4    2.0040     2.8081     -180.0  2.21820  0.00   
  2    4    0    41.3824    53.6595    -0.0    2.22003  0.00   
  2    4    -1   2927.5736  1735.9198  0.0     2.23837  0.22   
  0    10   3    7125.8503  3566.3348  -180.0  2.25022  0.55   
  2    2    1    172.3119   238.2764   -180.0  2.19542  0.01   
  2    2    -2   15278.6570 7640.3252  -0.0    2.24994  1.19   
  1    11   -1   4372.6914  2329.1835  0.0     2.24257  0.34   
  1    3    4    2970.6434  3169.4970  180.0   2.18497  0.22   
  1    6    -4   7885.0927  3951.8930  0.0     2.25060  0.61   
  2    3    1    534.8263   546.1546   180.0   2.16319  0.04   
  2    3    -2   795.4738   1233.2027  180.0   2.21529  0.06   
  0    1    5    461.2084   726.0144   0.0     2.21476  0.03   
  1    9    -3   174.7691   201.8226   180.0   2.22252  0.01   
  1    11   1    8676.5289  8775.0887  0.0     2.18084  0.63   
  2    5    0    740.2098   755.0237   -180.0  2.16114  0.05   
  2    5    -1   3400.5688  3372.3559  -0.0    2.17805  0.25   
  1    10   2    14331.0935 14614.7511 180.0   2.16105  1.02   
  1    8    3    41.0263    38.4640    -0.0    2.15404  0.00   
  0    2    5    1520.1746  2057.3914  0.0     2.19474  0.11   
  0    8    4    1215.4204  1305.1754  0.0     2.18536  0.09   
  0    12   2    13130.7877 12966.8594 180.0   2.17305  0.95   
  1    4    4    2718.2023  1951.3466  0.0     2.14087  0.19   
  2    4    1    2264.9891  4215.7610  0.0     2.12037  0.16   
  2    4    -2   15.0164    15.0208    180.0   2.16937  0.00   
  0    3    5    527.0003   538.3623   -180.0  2.16254  0.04   
  0    13   1    19495.6268 14293.4370 -0.0    2.13887  1.36   
  1    11   -2   1511.7292  1111.4522  180.0   2.14448  0.11   
  1    7    -4   1327.7865  1355.1555  180.0   2.16362  0.10   
  2    6    0    15.5444    34.0969    180.0   2.09515  0.00   
  2    6    -1   291.1518   670.8956   180.0   2.11054  0.02   
  1    5    4    367.8781   894.1891   -180.0  2.08791  0.02   
  1    12   0    2076.8203  4750.9452  -180.0  2.10776  0.14   
  0    11   3    14.9309    33.3060    -180.0  2.11455  0.00   
  2    5    1    759.8855   1148.8553  -180.0  2.06888  0.05   
  0    4    5    3415.1247  6530.2641  180.0   2.11976  0.23   
  2    5    -2   0.5843     1.3083     -180.0  2.11432  0.00   
  2    0    2    2163.4086  1258.0702  -0.0    2.04884  0.07   
  1    12   -1   4985.9604  10830.8463 0.0     2.09662  0.33   
  2    1    2    1465.2754  829.9055   -0.0    2.04350  0.09   
  2    1    -3   678.6065   1386.5155  0.0     2.11803  0.05   
  1    1    -5   387.8334   501.6941   -180.0  2.12684  0.03   
  1    10   -3   14.9390    33.0212    -0.0    2.10300  0.00   
  1    9    3    270.1675   186.6476   -180.0  2.05544  0.02   
  2    2    2    1264.4050  800.0874   180.0   2.02774  0.08   
  2    2    -3   487.9575   1061.7120  0.0     2.10050  0.03   
  0    9    4    2387.1685  5970.7604  -0.0    2.08260  0.16   
  1    2    -5   0.4167     0.9585     -0.0    2.10909  0.00   
  1    12   1    2403.7368  1365.0942  0.0     2.04592  0.15   
  1    11   2    107.6550   61.6789    -0.0    2.04005  0.01   
  0    5    5    13.1616    19.1989    -0.0    2.06831  0.00   
  1    6    4    1841.2887  1156.6618  -180.0  2.02822  0.12   
  2    3    2    604.5669   810.3574   180.0   2.00227  0.04   
  2    3    -3   4434.2741  8134.6581  -180.0  2.07222  0.29   
  2    7    0    6519.6076  4411.5802  0.0     2.02444  0.41   
  2    7    -1   1100.1661  635.9905   180.0   2.03832  0.07   
  2    6    1    273.5563   312.4654   180.0   2.01076  0.02   
  2    6    -2   4721.7223  2946.6469  -180.0  2.05240  0.30   
  1    8    -4   482.1647   999.7438   -180.0  2.07480  0.03   
  1    3    -5   2101.9785  5141.8859  0.0     2.08047  0.14   
  0    13   2    3152.7021  1959.4659  -180.0  2.02900  0.20   
  0    14   0    12414.6477 8503.4313  -180.0  2.02397  0.39   
  2    4    2    1591.0652  2678.7330  -0.0    1.96817  0.09   
  2    4    -3   12854.3353 7602.6053  -180.0  2.03449  0.81   
  1    12   -2   38.2479    35.5893    180.0   2.01581  0.00   
  1    4    -5   2.9303     1.6639     180.0   2.04230  0.00   
  0    6    5    468.4079   544.6399   -0.0    2.01024  0.03   
  0    14   1    2736.1370  4015.4830  180.0   1.99119  0.16   
  0    12   3    6172.5927  9099.4497  0.0     1.99089  0.37   
  1    7    4    4440.1786  8638.7214  0.0     1.96387  0.26   
  1    13   0    94.6889    150.1119   -180.0  1.97554  0.01   
  2    7    1    4.7874     15.0286    -180.0  1.94801  0.00   
  1    10   3    484.5953   1136.2024  0.0     1.95981  0.03   
  2    7    -2   1463.0254  2315.9354  0.0     1.98580  0.09   
  0    10   4    399.9067   644.9467   180.0   1.98331  0.02   
  1    11   -3   719.7285   1059.2546  180.0   1.99100  0.04   
  2    8    0    354.2431   1101.5338  0.0     1.95112  0.02   
  2    8    -1   133.5818   263.6685   -180.0  1.96354  0.01   
  2    5    2    3843.9673  3374.7672  -180.0  1.92678  0.22   
  2    5    -3   4700.7712  7147.9798  -0.0    1.98888  0.28   
  1    13   -1   724.6662   1283.8316  180.0   1.96637  0.04   
  1    9    -4   2407.8339  3792.8664  -0.0    1.98625  0.14   
  1    5    -5   4209.9117  5814.2797  180.0   1.99616  0.26   
_reflns_number_total  215
_reflns_limit_h_min  1
_reflns_limit_h_max  1
_reflns_limit_k_min  5
_reflns_limit_k_max  5
_reflns_limit_l_min  -5
_reflns_limit_l_max  -5
_reflns_d_resolution_low    14.168
_reflns_d_resolution_high   1.927

# POWDER DATA TABLE
_pd_meas_2theta_range_min  1.00000
_pd_meas_2theta_range_max  21.99160
_pd_meas_2theta_range_inc  0.00840
_pd_proc_2theta_range_min  0.99926
_pd_proc_2theta_range_max  21.99086
_pd_proc_2theta_range_inc  0.00840
_pd_proc_number_of_points  2500

loop_
   _pd_meas_intensity_total
   _pd_calc_intensity_total
   _pd_proc_intensity_bkg_calc
   _pd_proc_ls_weight
  10726.5      10738.1272   10716.3841  0.0000932267 
  10562.6      10658.2195   10636.301   0.0000946746 
  10416.9      10580.1354   10558.0392  0.0000959983 
  10383.4      10503.8366   10481.5605  0.0000963075 
  10252.4      10429.2855   10406.8273  0.0000975384 
  10040.1      10356.4454   10333.8027  0.0000996012 
  10381.5      10285.2798   10262.4503  0.0000963245 
  10009.3      10215.7532   10192.7346  0.0000999081 
  9914.19      10147.8306   10124.6203  0.0001008656 
  10075.9      10081.4774   10058.073   0.0000992463 
  9734.25      10016.66     9993.059    0.0001027301 
  9921.71      9953.3451    9929.5449   0.000100789 
  9924.94      9891.5       9867.4981   0.0001007563 
  9672.26      9831.0928    9806.8865   0.0001033886 
  9719.27      9772.1237    9747.6785   0.0001028885 
  9543.96      9714.4984    9689.8433   0.0001047783 
  9516.57      9658.2182    9633.3504   0.0001050799 
  9690.57      9603.2533    9578.1699   0.0001031931 
  9343.2       9549.5745    9524.2725   0.0001070298 
  9459.08      9497.1529    9471.6295   0.0001057185 
  9437.07      9445.9605    9420.2126   0.0001059651 
  9181.03      9395.9694    9369.994    0.0001089202 
  9288.24      9347.1526    9320.9465   0.0001076631 
  9291.75      9299.4832    9273.0434   0.0001076224 
  9057.55      9252.9353    9226.2583   0.000110405 
  9251.43      9207.4829    9180.5656   0.0001080913 
  8978.13      9163.1011    9135.94     0.0001113818 
  9038.13      9119.7649    9092.3567   0.0001106423 
  9065.04      9077.4501    9049.7913   0.0001103139 
  8978.23      9036.133     9008.2199   0.0001113806 
  8922.53      8995.79      8967.6191   0.0001120759 
  8945.48      8956.3985    8927.966    0.0001117882 
  8775.56      8917.9358    8889.238    0.0001139527 
  8844.88      8880.3799    8851.413    0.0001130598 
  8745.78      8843.7092    8814.4693   0.0001143408 
  8713.97      8807.9026    8778.3856   0.0001147581 
  8784.98      8772.9393    8743.141    0.0001138307 
  8664.72      8738.7988    8708.7153   0.0001154105 
  8663.92      8705.4613    8675.0882   0.0001154211 
  8687.9       8672.9072    8642.2401   0.0001151026 
  8535.62      8641.1172    8610.1519   0.0001171562 
  8579.02      8610.0727    8578.8045   0.0001165634 
  8573.6       8579.7552    8548.1796   0.0001166372 
  8453.27      8550.1467    8518.2589   0.0001182976 
  8516.28      8521.2294    8489.0247   0.0001174221 
  8409.18      8492.9862    8460.4596   0.0001189176 
  8384.84      8465.5001    8432.5466   0.0001192628 
  8440.83      8438.5547    8405.269    0.0001184717 
  8373.15      8412.2335    8378.6103   0.0001194294 
  8263.02      8386.5206    8352.5547   0.000121021 
  8428.56      8361.4005    8327.0863   0.0001186442 
  8225.29      8336.8578    8302.1898   0.0001215762 
  8274.64      8312.8777    8277.8503   0.000120851 
  8249.76      8289.4456    8254.0529   0.0001212156 
  8202.32      8266.5473    8230.7833   0.0001219166 
  8232.68      8244.3219    8208.0273   0.0001214672 
  8197.31      8222.4497    8185.7712   0.0001219912 
  8114.42      8201.0702    8164.0014   0.0001232373 
  8196.73      8180.1704    8142.7048   0.0001219999 
  8027.29      8159.7374    8121.8684   0.0001245749 
  8146.51      8139.7587    8101.4795   0.000122752 
  8058.55      8120.2223    8081.5259   0.0001240919 
  8052.31      8101.116     8061.9954   0.0001241879 
  8071.07      8082.4284    8042.8762   0.0001238994 
  7967.28      8064.1479    8024.1567   0.0001255134 
  7902.66      8046.2634    8005.8256   0.0001265397 
  8037.55      8028.7642    7987.872    0.000124416 
  7926.9       8011.6396    7970.2849   0.0001261528 
  7923.94      7994.8792    7953.0539   0.0001261999 
  7979.39      7978.4729    7936.1687   0.000125323 
  7828.19      7962.4109    7919.6191   0.0001277436 
  7868.21      7946.6836    7903.3954   0.0001270935 
  7925.13      7931.2816    7887.488    0.0001261809 
  7809.74      7916.1956    7871.8875   0.0001280453 
  7813.94      7901.4169    7856.5847   0.0001279764 
  7843.7       7886.9367    7841.5707   0.0001274908 
  7713.54      7872.7466    7826.8368   0.000129642 
  7802.22      7858.8382    7812.3745   0.0001281686 
  7728.38      7845.2036    7798.1755   0.0001293932 
  7733.75      7831.8349    7784.2317   0.0001293032 
  7768.83      7818.7248    7770.5352   0.0001287194 
  7690.54      7805.8653    7757.0783   0.00013003 
  7659.99      7793.2496    7743.8535   0.0001305484 
  7702.14      7780.8705    7730.8534   0.0001298342 
  7633.77      7768.7213    7718.071    0.0001309967 
  7714.74      7756.7953    7705.4993   0.000129622 
  7617.14      7745.0862    7693.1316   0.000131283 
  7600.32      7733.5877    7680.9611   0.0001315735 
  7643.75      7722.2937    7668.9816   0.000130826 
  7546.58      7711.1983    7657.1867   0.0001325102 
  7619.56      7700.2959    7645.5704   0.0001312411 
  7591.55      7689.5809    7634.1267   0.0001317254 
  7517.17      7679.1391    7622.8499   0.0001330288 
  7555.14      7668.7833    7611.7344   0.0001323602 
  7541.99      7658.5995    7600.7747   0.0001325911 
  7438.68      7648.5827    7589.9655   0.0001344324 
  7549.74      7638.7283    7579.3016   0.0001324547 
  7466.89      7629.0319    7568.7781   0.0001339245 
  7447.51      7619.4889    7558.3901   0.0001342729 
  7489.58      7610.0953    7548.1328   0.000133519 
  7455.02      7600.8471    7538.0017   0.0001341377 
  7446.75      7591.7402    7527.9923   0.0001342866 
  7505.68      7582.7711    7518.1002   0.0001332325 
  7393.68      7573.9361    7508.3213   0.0001352507 
  7438.64      7565.2319    7498.6515   0.0001344333 
  7440.33      7556.6551    7489.0869   0.0001344025 
  7389.19      7548.2026    7479.6235   0.0001353328 
  7434.86      7539.8714    7470.2577   0.0001345016 
  7358.72      7531.6588    7460.986    0.0001358931 
  7339.34      7523.5619    7451.8047   0.0001362522 
  7398.18      7515.5784    7442.7106   0.0001351683 
  7306.9       7507.7057    7433.7004   0.000136857 
  7323.95      7499.9416    7424.7708   0.0001365383 
  7350.53      7492.284     7415.919    0.0001360447 
  7269.12      7484.7309    7407.1419   0.0001375683 
  7339.91      7477.2805    7398.4366   0.0001362414 
  7262.43      7469.9311    7389.8004   0.0001376949 
  7272.45      7462.6811    7381.2307   0.0001375051 
  7315.54      7455.5291    7372.7248   0.0001366954 
  7266.91      7448.4738    7364.2804   0.00013761 
  7255.02      7441.5157    7355.8949   0.0001378356 
  7252.75      7434.6507    7347.5662   0.0001378787 
  7179.32      7427.8795    7339.2919   0.0001392889 
  7254.33      7421.2015    7331.0701   0.0001378489 
  7230.75      7414.616     7322.8985   0.0001382983 
  7194.46      7408.1226    7314.7752   0.0001389957 
  7194.32      7401.7212    7306.6984   0.0001389983 
  7188.36      7395.4716    7298.6662   0.0001391138 
  7152.11      7389.2541    7290.6769   0.000139819 
  7205.88      7383.1288    7282.7288   0.0001387757 
  7167.59      7377.0961    7274.8203   0.000139517 
  7149.63      7371.1564    7266.9498   0.0001398673 
  7189.96      7365.3107    7259.1159   0.0001390829 
  7134.22      7359.6202    7251.3171   0.0001401695 
  7153.04      7353.9652    7243.5522   0.0001398005 
  7186.94      7348.4074    7235.8199   0.0001391413 
  7115.33      7342.9483    7228.1188   0.0001405417 
  7146.08      7337.5895    7220.448    0.0001399368 
  7092.49      7332.333     7212.8062   0.0001409943 
  7106.43      7327.1808    7205.1924   0.0001407174 
  7134.68      7322.1378    7197.6056   0.0001401606 
  7086.18      7317.2016    7190.0449   0.0001411196 
  7095.75      7312.3775    7182.5094   0.0001409293 
  7104.82      7307.6686    7174.9982   0.0001407495 
  7035.41      7303.0782    7167.5105   0.0001421383 
  7114.73      7298.6101    7160.0457   0.0001405533 
  7094.76      7294.2682    7152.6029   0.0001409491 
  7024.6       7290.0567    7145.1816   0.0001423568 
  7094.79      7285.9804    7137.781    0.0001409484 
  7038.66      7282.0441    7130.4008   0.0001420726 
  7036.7       7278.2533    7123.0402   0.0001421122 
  7050.97      7274.6137    7115.6989   0.0001418243 
  7025.81      7271.1315    7108.3763   0.0001423324 
  7038.27      7267.8135    7101.072    0.0001420804 
  7036.4       7264.683     7093.7858   0.000142118 
  7006.1       7261.7153    7086.5171   0.0001427326 
  7043.44      7258.9349    7079.2657   0.0001419761 
  7027.3       7256.3508    7072.0314   0.0001423021 
  7037.48      7253.9724    7064.8138   0.0001420963 
  7027.83      7251.81      7057.6128   0.0001422916 
  6995.01      7249.8746    7050.4281   0.000142959 
  7008.65      7248.1783    7043.2596   0.0001426808 
  7038.95      7246.9839    7036.1071   0.0001420668 
  6966.88      7245.8054    7028.9707   0.0001435364 
  7014.5       7244.9071    7021.85     0.0001425619 
  7017.66      7244.3051    7014.7452   0.0001424976 
  6990.25      7244.0167    7007.6561   0.0001430565 
  7007.97      7244.0603    7000.5828   0.0001426947 
  6984.35      7244.4562    6993.5252   0.0001431773 
  6988.8       7245.226     6986.4834   0.0001430862 
  7024.04      7246.3935    6979.4574   0.0001423684 
  6979.42      7247.9872    6972.4474   0.0001432781 
  6995.02      7250.0287    6965.4533   0.000142959 
  7046.21      7252.5513    6958.4753   0.0001419203 
  6964.91      7255.5879    6951.5135   0.000143577 
  7042.06      7259.1854    6944.5681   0.0001420038 
  6993.72      7263.4549    6937.6391   0.0001429853 
  7009.11      7268.2613    6930.7268   0.0001426716 
  7005.41      7273.7456    6923.8314   0.0001427466 
  7043.5       7279.9595    6916.9529   0.0001419747 
  7013.29      7286.9586    6910.0917   0.0001425864 
  7045.78      7294.8051    6903.248    0.0001419291 
  6994.27      7303.5673    6896.4219   0.0001429744 
  7037.85      7313.3202    6889.6138   0.0001420888 
  7039.98      7324.1472    6882.8238   0.0001420458 
  7034.42      7336.1409    6876.0522   0.0001421583 
  7074.41      7349.4038    6869.2994   0.0001413546 
  7052.96      7364.0503    6862.5654   0.0001417845 
  7069.99      7380.2082    6855.8508   0.000141443 
  7094.96      7398.0213    6849.1556   0.0001409451 
  7102.65      7417.6481    6842.4803   0.0001407926 
  7115.93      7439.2699    6835.8251   0.0001405297 
  7182.49      7463.0904    6829.1903   0.0001392274 
  7089.11      7489.3398    6822.5763   0.0001410616 
  7171.06      7518.2796    6815.9833   0.0001394494 
  7216.61      7550.208     6809.4117   0.000138569 
  7205.97      7585.4651    6802.8618   0.0001387738 
  7251.51      7624.4961    6796.3339   0.0001379023 
  7290.58      7667.6417    6789.8283   0.0001371633 
  7251.37      7715.4759    6783.3454   0.0001379049 
  7350.72      7768.6023    6776.8856   0.0001360409 
  7337.63      7827.7247    6770.449    0.000136284 
  7409.73      7893.6679    6764.0362   0.0001349576 
  7469.55      7967.4032    6757.6473   0.0001338767 
  7519.47      8050.0813    6751.2828   0.000132988 
  7539.67      8143.0761    6744.943    0.0001326317 
  7603.41      8248.0226    6738.6281   0.0001315197 
  7665.64      8366.906     6732.3387   0.0001304521 
  7732.64      8502.1325    6726.0748   0.000129322 
  7840.33      8656.6496    6719.837    0.0001275455 
  7926.61      8834.0925    6713.6255   0.0001261574 
  8050.42      9038.9902    6707.4407   0.0001242172 
  8155.69      9277.0348    6701.2828   0.0001226137 
  8360.29      9555.4584    6695.1522   0.0001196131 
  8562.63      9883.5772    6689.0493   0.0001167865 
  8823.79      10273.5306   6682.9742   0.0001133301 
  9076.75      10741.6637   6676.9274   0.0001101715 
  9499.61      11310.9745   6670.9092   0.0001052676 
  9982.76      12016.4923   6664.9198   0.0001001728 
  10680.6      12917.5879   6658.9595   0.0000936277 
  11625.5      14124.5188   6653.0286   0.0000860172 
  13050.4      15849.7838   6647.1275   0.0000766265 
  15204.3      18491.2498   6641.2564   0.0000657706 
  18953.7      22733.4583   6635.4156   0.0000527605 
  24283.7      29613.5991   6629.6053   0.00004118 
  35114.6      40445.6797   6623.8259   0.0000284782 
  51334.6      56482.642    6618.0776   0.0000194801 
  76041.5      78243.4182   6612.3606   0.0000131507 
  108735       104532.786   6606.6752   0.0000091967 
  147120       131461.2266  6601.0216   0.0000067972 
  173386       152444.3575  6595.4001   0.0000057675 
  181834       159958.5966  6589.811    0.0000054995 
  166599       149834.1022  6584.2543   0.0000060024 
  136447       126189.3312  6578.7305   0.0000073289 
  98699.4      97959.3309   6573.2396   0.0000101317 
  69738.5      71959.9378   6567.7819   0.0000143393 
  46656.7      51325.1241   6562.3575   0.0000214331 
  32267.2      36621.0098   6556.9667   0.0000309911 
  23564.8      26985.1139   6551.6097   0.0000424363 
  18100.2      21016.0317   6546.2865   0.000055248 
  14735.5      17384.1729   6540.9975   0.0000678632 
  12780.6      15111.1563   6535.7427   0.000078244 
  11300        13592.5519   6530.5224   0.0000884963 
  10423.1      12498.1822   6525.3366   0.00009594 
  9744.26      11659.6789   6520.1855   0.0001026246 
  9206.6       10991.023    6515.0692   0.0001086178 
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  4404.51      4099.5385    4016.6777   0.0002270399 
  4404.59      4077.6936    3998.7893   0.0002270358 
  4402.39      4055.1682    3979.9469   0.0002271494 
  4398.66      4031.9244    3960.1206   0.0002273419 
  4389.7       4007.9165    3939.2802   0.0002278061 
  4394.92      3983.0991    3917.3945   0.0002275354 
  4374.6       3957.4249    3894.4321   0.000228592 
  4377.81      3930.8438    3870.3608   0         
  4367.02      0            0           0         
  4357.73      0            0           0         
  4350.95      0            0           0         
  4347.67      0            0           0         
  4351.19      0            0           0         
  4344.47      0            0           0         
        
#--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_CP2_CO2_pwd_19
_database_code_depnum_ccdc_archive 'CCDC 2017628'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 19: 20 atm CO2 depres
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_19
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.726(7)
_cell_length_b                   28.201(5)
_cell_length_c                   11.173(25)
_cell_angle_alpha                90
_cell_angle_beta                 98.09(8)
_cell_angle_gamma                90
_cell_volume                     1474.1(11)
_cell_angle_dihedral             110.74(2)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.364(15) 0.1894(15) 0.582(5) 1.000 Uiso 0.004 4
O1 O 0.54(5) 0.1709(18) 0.751(9) 1.000 Uiso 0.015 4
O2 O 0.83(3) 0.1948(17) 0.915(13) 1.000 Uiso 0.015 4
O3 O 1.161(25) 0.294(7) 0.972(10) 1.000 Uiso 0.015 4
O4 O 0.72(3) 0.302(7) 1.032(9) 1.000 Uiso 0.015 4
N1 N 0.48(4) 0.2531(10) 0.652(11) 1.000 Uiso 0.015 4
N2 N 0.692(31) 0.3352(22) 0.763(11) 1.000 Uiso 0.015 4
N3 N 0.259(12) 0.1205(12) 0.5417(31) 1.000 Uiso 0.015 4
C1 C 0.678(25) 0.2008(13) 0.816(11) 1.000 Uiso 0.015 4
C2 C 0.65(3) 0.2510(12) 0.761(10) 1.000 Uiso 0.015 4
C3 C 0.42(4) 0.2958(17) 0.597(10) 1.000 Uiso 0.015 4
C4 C 0.51(4) 0.3370(24) 0.657(13) 1.000 Uiso 0.015 4
C5 C 0.744(19) 0.2924(21) 0.822(8) 1.000 Uiso 0.015 4
C6 C 0.881(25) 0.2928(30) 0.954(7) 1.000 Uiso 0.015 4
C7 C 0.088(8) 0.1009(14) 0.6252(27) 1.000 Uiso 0.015 4
C8 C 0.300(14) 0.0957(15) 0.4335(29) 1.000 Uiso 0.015 4
C9 C 0.190(19) 0.0484(19) 0.4154(24) 1.000 Uiso 0.015 4
C10 C -0.026(4) 0.0537(16) 0.6065(26) 1.000 Uiso 0.015 4
C11 C 0.035(10) 0.0272(19) 0.5048(19) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.12695
_pd_proc_ls_prof_wR_factor       0.18782
_gsas_proc_ls_prof_R_B_factor    0.20035
_gsas_proc_ls_prof_wR_B_factor   0.28105
_pd_proc_ls_prof_wR_expected     0.01102
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    7961.413, -14126.827, -29719.046, 179396.081, 95873.857, 
    -954137.295, -171667.488, 2.572404775e6, 219794.825, -3.699053392e6, 
    -199018.129, 2.701240010e6, 82962.961, -788399.553, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         14.100
_reflns_d_resolution_high        1.929

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00789
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00789
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
8865.21 8884.687 8864.5958 0.0001128006
8685.2 8785.979 8765.7268 0.0001151384
8506.58 8689.4458 8669.0307 0.0001175561
8458.34 8595.0467 8574.4665 0.0001182266
8288.6 8502.7416 8481.9944 0.0001206478
8070.34 8412.4911 8391.5747 0.0001239104
8334.3 8324.2565 8303.1688 0.000119986
8010.53 8237.9994 8216.7383 0.0001248359
7850.59 8153.6824 8132.2455 0.0001273788
7957.52 8071.2683 8049.6536 0.0001256674
7650.34 7990.7209 7968.9259 0.0001307132
7785.55 7912.0043 7890.0267 0.0001284433
7697.68 7835.0831 7812.9207 0.0001299093
7488.06 7759.9228 7737.573 0.0001335459
7493.65 7686.4891 7663.9495 0.0001334462
7342.58 7614.7484 7592.0166 0.0001361918
7255.14 7544.6679 7521.7412 0.0001378333
7421.48 7476.2148 7453.0907 0.0001347441
7057.48 7409.3572 7386.0331 0.0001416937
7193.28 7344.0637 7320.5369 0.0001390187
7115.13 7280.3033 7256.571 0.0001405457
6925.36 7218.0456 7194.105 0.0001443966
6945.48 7157.2606 7133.109 0.0001439787
6940.31 7097.9188 7073.5533 0.0001440859
6731.75 7039.9915 7015.409 0.0001485496
6883.79 6983.45 6958.6476 0.0001452688
6629.9 6928.2663 6903.241 0.0001508318
6673.59 6874.413 6849.1616 0.0001498442
6645.54 6821.863 6796.3824 0.0001504768
6565.23 6770.5896 6744.8765 0.0001523176
6485.55 6720.5667 6694.6179 0.000154189
6499.47 6671.7686 6645.5807 0.0001538587
6384.85 6624.17 6597.7396 0.000156621
6410.73 6577.7461 6551.0696 0.0001559882
6331.04 6532.4724 6505.5464 0.0001579521
6286.04 6488.325 6461.1458 0.0001590829
6314.82 6445.2803 6417.8442 0.0001583574
6177.02 6403.315 6375.6183 0.0001618904
6193.25 6362.4065 6334.4453 0.0001614661
6189.82 6322.5324 6294.3027 0.0001615556
6064.57 6283.6707 6255.1686 0.0001648924
6089.46 6245.7998 6217.0211 0.0001642181
6092.9 6208.8985 6179.8391 0.0001641256
5963.33 6172.946 6143.6016 0.0001676915
6023.51 6137.9217 6108.2881 0.0001660161
5944.05 6103.8058 6073.8784 0.0001682353
5913 6070.5783 6040.3527 0.0001691186
5920.6 6038.2199 6007.6915 0.000168902
5876.42 6006.7117 5975.8756 0.0001701717
5781.8 5976.0349 5944.8864 0.0001729563
5907.8 5946.1711 5914.7053 0.0001692678
5732.49 5917.1025 5885.3144 0.0001744443
5743.19 5888.8114 5856.6957 0.0001741194
5708.09 5861.2803 5828.8319 0.00017519
5675.3 5834.4923 5801.7058 0.0001762021
5748.82 5809.1021 5775.972 0.0001739486
5701.34 5783.7543 5750.275 0.0001753974
5627.41 5759.1005 5725.2662 0.000177702
5685.73 5735.1249 5700.9298 0.0001758788
5533.43 5711.812 5677.2502 0.0001807199
5634.99 5689.1467 5654.212 0.0001774625
5566.26 5667.1142 5631.8003 0.0001796537
5551.66 5645.6997 5610.0003 0.0001801261
5567.65 5624.8891 5588.7975 0.0001796089
5495.87 5604.6682 5568.1778 0.000181955
5448.24 5585.0234 5548.1273 0.0001835455
5519.27 5565.9411 5528.6323 0.0001811833
5459.66 5547.4082 5509.6795 0.0001831616
5471.96 5529.4117 5491.2557 0.0001827499
5485.16 5511.939 5473.3481 0.0001823104
5367.86 5494.9775 5455.9441 0.0001862939
5406.3 5478.5152 5439.0314 0.0001849696
5428.89 5462.5401 5422.5977 0.0001841997
5372.65 5447.0404 5406.6312 0.0001861277
5357.7 5432.0049 5391.1203 0.0001866473
5388.44 5417.4223 5376.0536 0.0001855824
5283.03 5403.2816 5361.4198 0.0001892856
5355.84 5389.6077 5347.2081 0.0001867121
5273.06 5376.319 5333.4077 0.0001896434
5314.38 5363.4407 5320.0081 0.0001881687
5301.59 5350.9628 5306.999 0.0001886228
5260.98 5338.8754 5294.3703 0.0001900787
5235.66 5327.1689 5282.1121 0.0001909977
5259.99 5315.834 5270.2147 0.0001901144
5203.32 5304.8614 5258.6687 0.0001921847
5282.25 5294.2421 5247.4648 0.0001893132
5204.66 5283.9674 5236.5939 0.0001921357
5197.27 5274.0287 5226.0472 0.0001924087
5252.92 5264.4176 5215.8158 0.0001903699
5178.32 5255.126 5205.8914 0.0001931131
5218.12 5246.1457 5196.2655 0.0001916397
5192.11 5237.4691 5186.93 0.0001925999
5130.71 5229.0885 5177.877 0.0001949047
5159.67 5220.9966 5169.0986 0.0001938111
5184.29 5213.186 5160.5872 0.0001928905
5083.74 5205.6497 5152.3353 0.0001967059
5173.87 5198.3809 5144.3357 0.000193279
5120.35 5191.3729 5136.5812 0.0001952993
5124.32 5184.619 5129.0648 0.0001951476
5109.45 5178.1131 5121.7796 0.0001957159
5108.4 5171.8489 5114.7192 0.0001957564
5090.35 5165.8203 5107.8768 0.0001964501
5138.63 5160.0217 5101.2461 0.0001946046
5052.23 5154.4472 5094.821 0.0001979321
5093.43 5149.0914 5088.5953 0.0001963312
5073.18 5143.949 5082.5631 0.0001971148
5064.1 5139.0147 5076.7186 0.0001974684
5106.49 5134.2836 5071.0561 0.0001958293
5063.44 5129.7508 5065.5702 0.0001974945
5029.35 5125.4115 5060.2554 0.0001988329
5094.23 5121.2613 5055.1064 0.0001963004
5020.07 5117.2958 5050.1181 0.0001992007
5050.89 5113.5106 5045.2854 0.000197985
5074.59 5109.9018 5040.6036 0.00019706
5004.16 5106.5774 5036.0678 0.0001998337
5046.86 5103.31 5031.6733 0.0001981428
5017.56 5100.2077 5027.4156 0.0001992997
5032.41 5097.2669 5023.2903 0.0001987118
5047.4 5094.4843 5019.2931 0.0001981221
5009.78 5091.8568 5015.4197 0.0001996096
5040.77 5089.3815 5011.6661 0.0001983823
5019.03 5087.0554 5008.0282 0.0001992418
4959.98 5084.8759 5004.5022 0.0002016139
5019.5 5082.8403 5001.0842 0.0001992232
5020.12 5081.1221 4997.7706 0.0001991985
5003.62 5079.3681 4994.5578 0.0001998551
4974.82 5077.7515 4991.4423 0.0002010123
5000.52 5076.2704 4988.4206 0.0001999795
4981.37 5074.9229 4985.4895 0.0002007481
5013.29 5073.7076 4982.6457 0.0001994698
4976.31 5072.623 4979.8861 0.0002009519
4994.09 5071.668 4977.2077 0.0002002365
5027.11 5070.8413 4974.6074 0.0001989215
4972.71 5070.1423 4972.0824 0.0002010973
4985.08 5069.5701 4969.6299 0.0002005986
5008.55 5069.1242 4967.2472 0.0001996586
4971.53 5068.8045 4964.9316 0.0002011452
4980.69 5068.6106 4962.6806 0.0002007754
4977.45 5068.5428 4960.4917 0.0002009063
4958.93 5068.6013 4958.3624 0.0002016562
5003.29 5068.7866 4956.2904 0.0001998687
4951.88 5069.0995 4954.2734 0.0002019435
4977.78 5069.5409 4952.3093 0.0002008927
4969.57 5070.1121 4950.3958 0.0002012251
4931.9 5070.8146 4948.5309 0.0002027615
4985.25 5071.6501 4946.7127 0.0002005918
4990.6 5072.6206 4944.9391 0.0002003766
4960.58 5073.7285 4943.2082 0.0002015892
4996.61 5074.9763 4941.5183 0.0002001357
4942.36 5076.3671 4939.8676 0.0002023326
4993.18 5077.9041 4938.2543 0.0002002734
4970.6 5079.591 4936.6769 0.0002011829
4984.72 5081.4318 4935.1336 0.0002006128
4990.07 5083.4314 4933.6231 0.0002003981
4980.1 5085.594 4932.1437 0.0002007993
4952.19 5087.9252 4930.6941 0.0002019309
4989.53 5090.4309 4929.2728 0.0002004197
4976.66 5093.1174 4927.8786 0.0002009382
4990.24 5095.9918 4926.51 0.0002003913
4990.93 5099.0615 4925.166 0.0002003635
4990.97 5102.3348 4923.8453 0.0002003618
4995.03 5105.8207 4922.5467 0.0002001991
5019.4 5109.5286 4921.2691 0.0001992271
4977.44 5113.4692 4920.0115 0.0002009063
5004.13 5117.6539 4918.7728 0.0001998348
5019.06 5122.0947 4917.552 0.0001992401
5021.57 5126.8052 4916.3483 0.0001991411
5031.72 5131.9033 4915.1606 0.0001987393
5019.66 5137.1982 4913.9882 0.000199217
5047.17 5142.8102 4912.8301 0.000198131
5038.31 5148.7577 4911.6857 0.000198479
5035.63 5155.0608 4910.554 0.0001985847
5050.46 5161.7417 4909.4345 0.0001980017
5081.5 5168.8239 4908.3263 0.000196792
5022.71 5176.3336 4907.2289 0.0001990956
5090.44 5187.1589 4909.0014 0.0001964468
5072.03 5195.627 4907.9395 0.0001971596
5101.6 5204.6158 4906.8866 0.0001960169
5091.52 5214.1625 4905.8422 0.0001964049
5117.23 5224.3072 4904.8058 0.0001954183
5109.47 5235.0947 4903.7769 0.0001957148
5138.48 5246.5739 4902.7551 0.00019461
5122.73 5258.7984 4901.7398 0.0001952087
5150.87 5271.8275 4900.7307 0.0001941418
5167.83 5285.7269 4899.7274 0.0001935049
5157.42 5300.5689 4898.7295 0.0001938953
5185.07 5316.4339 4897.7367 0.0001928616
5186.8 5333.4117 4896.7487 0.0001927973
5227.12 5351.6003 4895.7651 0.0001913101
5214.18 5371.1113 4894.7857 0.0001917851
5237.31 5392.0682 4893.8102 0.000190938
5256.26 5414.61 4892.8384 0.0001902492
5325.66 5438.8926 4891.8701 0.0001877703
5265.12 5465.0919 4890.905 0.0001899294
5351.15 5493.4065 4889.943 0.000186876
5362.87 5524.0614 4888.9838 0.0001864674
5385.42 5557.314 4888.0274 0.0001856866
5418.57 5593.4535 4887.0736 0.0001845507
5449.45 5632.8176 4886.1223 0.0001835047
5472.67 5675.786 4885.1734 0.0001827261
5539.81 5722.8038 4884.2267 0.0001805116
5537.36 5774.3838 4883.2822 0.0001805917
5603.66 5831.1226 4882.3399 0.0001784548
5661.78 5893.7174 4881.3996 0.0001766229
5707.82 5962.9894 4880.4613 0.0001751983
5736.08 6039.9001 4879.5251 0.0001743351
5822.87 6125.5993 4878.5908 0.0001717368
5878.5 6221.5259 4877.6585 0.0001701113
5932.91 6329.1879 4876.7281 0.0001685513
6040.42 6450.6463 4875.7998 0.0001655516
6103.79 6588.3987 4874.8734 0.0001638329
6238.25 6745.2867 4873.9491 0.0001603013
6309.6 6925.0818 4873.0268 0.0001584886
6481.58 7132.3897 4872.1066 0.0001542836
6641.54 7373.0497 4871.1886 0.0001505673
6869.1 7654.5074 4870.2728 0.0001455796
7038.45 7986.3901 4869.3593 0.0001420766
7372.31 8381.3426 4868.4482 0.0001356429
7731.21 8856.3934 4867.5395 0.0001293459
8213.52 9435.5674 4866.6333 0.0001217504
8791.14 10155.7202 4865.7298 0.0001137508
9630.3 11080.734 4864.829 0.0001038389
10798.2 12334.3431 4863.931 0.0000926069
12673.6 14168.6018 4863.0359 0.0000789043
15096.3 17081.2635 4862.1439 0.0000662414
19964.6 21967.9407 4861.255 0.0000500888
27268.5 30226.2237 4860.3694 0.0000366722
39514.5 43642.2095 4859.4872 0.000025307
58989.3 63858.3808 4858.6085 0.0000169522
90308.1 91319.7596 4857.7335 0.0000110732
126688 123818.1158 4856.8622 0.0000078934
164697 155369.4535 4855.9949 0.0000060717
188064 176926.9452 4855.1316 0.0000053173
190439 179466.2788 4854.2725 0.000005251
166268 160603.6891 4853.4178 0.0000060144
133407 128692.9421 4852.5675 0.0000074959
93480 94873.1477 4851.7219 0.0000106975
62632.1 66060.8926 4850.881 0.0000159663
42051.8 44776.5049 4850.045 0.0000237803
28474.4 30699.8856 4849.2141 0.0000351195
20252.8 22133.7503 4848.3884 0.0000493761
15711.7 17147.9626 4847.568 0.0000636472
12521.3 14219.7713 4846.7532 0.0000798634
10751 12387.3287 4845.944 0.0000930147
9502.69 11132.1545 4845.1406 0.0001052332
8590.14 10200.4834 4844.3431 0.0001164126
7997.66 9471.8685 4843.5517 0.0001250367
7520.93 8884.6134 4842.7666 0.0001329623
7176.26 8402.5582 4841.9878 0.0001393484
6912.45 8001.7265 4841.2156 0.0001446667
6697.53 7664.9233 4840.4501 0.0001493089
6504.83 7379.3172 4839.6914 0.0001537316
6446.13 7135.1262 4838.9396 0.0001551318
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4073.17 4713.07 4012.253 0.000245509
4025.34 4709.9011 4009.0805 0.000248426
4002.54 4707.7105 4005.8562 0.0002498408
3971.84 4705.3208 4002.5806 0.0002517728
3942.54 4701.6927 3999.2538 0.000253644
3937.83 4696.1235 3995.8761 0.0002539472
3936.31 4688.364 3992.4478 0.0002540452
3931.7 4678.6343 3988.9691 0.0002543427
3955.44 4667.5348 3985.4405 0.0002528163
3976.66 4655.8776 3981.8621 0.0002514678
4009.86 4644.4908 3978.2344 0.0002493849
4037.91 4634.0626 3974.5577 0.0002476533
4093.21 4625.0521 3970.8323 0.000244307
4131.97 4617.6319 3967.0588 0.0002420153
4181.15 4611.7192 3963.2374 0.0002391687
4235.22 4607.0642 3959.3687 0.0002361157
4265.71 4603.3994 3955.4529 0.0002344276
4301.41 4600.5557 3951.4907 0.0002324822
4320.84 4598.5826 3947.4824 0.0002314365
4341.49 4597.7675 3943.4285 0.0002303356
4349.02 4598.5645 3939.3296 0.0002299369
4354.87 4601.4567 3935.1862 0.0002296283
4370.33 4606.8311 3930.9988 0.0002288162
4384.55 4614.8408 3926.7679 0.0002280731
4428.36 4625.3044 3922.4941 0.0002258174
4475.78 4637.6809 3918.178 0.0002234245
4502.43 4651.0338 3913.8202 0.0002221026
4567.2 4664.0779 3909.4214 0.0002189523
4599.66 4675.2535 3904.9821 0.0002174073
4631.78 4682.9203 3900.503 0.0002158996
4652.09 4685.5998 3895.9847 0.0002149573
4632.1 4682.2653 3891.428 0.0002158844
4599.17 4672.6112 3886.8336 0.0002174304
4542.43 4657.1456 3882.2021 0.0002201468
4471.87 4637.1055 3877.5344 0.0002236197
4398.35 4614.2075 3872.831 0.0002273584
4308.67 4590.3081 3868.0929 0.0002320899
4245.07 4567.1419 3863.3208 0.0002355674
4169.64 4546.1269 3858.5155 0.0002398292
4118.13 4528.3072 3853.6778 0.0002428291
4079.41 4514.3158 3848.8085 0.0002451339
4033.17 4504.4241 3843.9086 0.0002479443
4015.15 4498.5843 3838.9788 0.0002490568
3995.39 4496.4395 3834.02 0.0002502884
3993.64 4497.3937 3829.0332 0.0002503978
3984.98 4500.6647 3824.0193 0.0002509423
4002.15 4505.396 3818.9791 0.0002498661
4012.2 4510.7552 3813.9137 0.00024924
4028.52 4516.0786 3808.824 0.0002482295
4059.97 4520.9343 3803.7109 0.0002463072
4070.13 4525.1089 3798.5756 0.0002456922
4089.77 4528.5054 3793.4189 0.0002445126
4109.49 4531.0274 3788.2419 0.0002433392
4124.42 4532.4503 3783.0457 0.0002424579
4146.62 4532.3507 3777.8313 0.0002411599
4160.48 4530.1282 3772.5997 0.0002403575
4179.28 4525.0743 3767.3522 0.000239276
4189.86 4516.4715 3762.0898 0.0002386717
4219.85 4503.7096 3756.8135 0.000236975
4244.83 4486.4275 3751.5246 0.0002355804
4258.15 4464.5872 3746.2241 0.0002348438
4285.15 4438.5296 3740.9133 0.0002333645
4307.43 4409.1442 3735.5934 0.0002321571
4340.2 4377.4898 3730.2654 0.0002304041
4384.42 4344.8132 3724.9307 0.0002280807
4411.36 4312.3381 3719.5904 0.0002266879
4466.97 4281.0997 3714.2458 0.0002238654
4495.3 4251.8812 3708.8981 0.0002224546
4563.28 4225.2001 3703.5486 0.0002191403
4609.04 4201.3351 3698.1986 0.000216965
4663.16 4180.3676 3692.8493 0.0002144471
4721.8 4162.2379 3687.502 0.000211784
4757.15 4146.8001 3682.1581 0.0002102099
4817.08 4133.8317 3676.8189 0.0002075946
4853.5 4123.0566 3671.4857 0.0002060373
4876.42 4114.1352 3666.1598 0.0002050683
4898.82 4106.6757 3660.8427 0.0002041306
4881.61 4100.2333 3655.5356 0.0002048506
4872.01 4094.3496 3650.24 0.000205254
4849.66 4088.6172 3644.9573 0.0002062
4823.87 4082.729 3639.6888 0.0002073023
4793.28 4076.5357 3634.436 0.0002086255
4747.23 4070.0626 3629.2002 0.0002106494
4716.28 4063.4669 3623.983 0.000212032
4670.29 4056.9969 3618.7857 0.000214119
4617.37 4050.9185 3613.6097 0.0002165731
4569.77 4045.4644 3608.4566 0.0002188292
4518.93 4040.8476 3603.3278 0.0002212912
4470.37 4037.2584 3598.2248 0.0002236953
4419.76 4034.8868 3593.149 0.0002262571
4371.15 4033.9563 3588.1019 0.0002287726
4341.17 4034.6878 3583.085 0.0002303523
4305.61 4037.305 3578.0998 0.0002322548
4290.35 4041.9921 3573.1477 0.0002330817
4263.5 4048.8827 3568.2303 0.000234549
4266.21 4058.0611 3563.3491 0.0002343996
4265.77 4069.5358 3558.5056 0.000234424
4251.14 4083.2269 3553.7013 0.0002352308
4266 4098.9391 3548.9376 0.0002344118
4270.45 4116.294 3544.2162 0.0002341672
4272.32 4134.6911 3539.5385 0.0002340648
4301.89 4153.27 3534.906 0.0002324559
4310.38 4170.9094 3530.3203 0.000231998
4346.24 4186.32 3525.7828 0.0002300841
4376.65 4198.1939 3521.2951 0.0002284849
4428.36 4205.4029 3516.8587 0.0002258174
4498.52 4207.2127 3512.4751 0.0002222954
4562.75 4203.3799 3508.1457 0.0002191663
4656.48 4194.2018 3503.8721 0.0002147545
4710.05 4180.3844 3499.6558 0.000212312
4770.89 4162.91 3495.4983 0.0002096047
4800.55 4142.7909 3491.401 0.0002083095
4810.68 4121.1518 3487.3655 0.0002078712
4834.37 4098.7626 3483.3932 0.0002068524
4820.51 4076.2301 3479.4855 0.0002074469
4839.84 4053.8976 3475.6439 0.0002066182
4825.19 4031.9022 3471.8699 0.0002072457
4799.74 4010.1899 3468.1648 0.000208345
4762.95 3988.6318 3464.5301 0.0002099541
4672.58 3967.1087 3460.9673 0.0002140144
4580.34 3945.5828 3457.4777 0.0002183245
4451.42 3924.1742 3454.0626 0.0002246472
4328.44 3903.1173 3450.7235 0.00023103
4211.31 3882.7257 3447.4616 0.0002374559
4081.41 3863.3319 3444.2784 0.0002450135
4001.14 3845.2012 3441.1752 0.0002499293
3917.66 3828.5212 3438.1531 0.0002552545
3846.56 3813.3567 3435.2136 0.0002599721
3803.22 3799.779 3432.3579 0.0002629355
3753.52 3787.7192 3429.5871 0.0002664164
3729.66 3776.9358 3426.9026 0.0002681213
3703.21 3767.747 3424.3054 0.000270036
3688.68 3759.9384 3421.7968 0.0002710997
3687.91 3753.506 3419.3779 0.0002711569
3657.24 3748.475 3417.0498 0.0002734304
3653.48 3744.9062 3414.8135 0.0002737119
3637.82 3742.8884 3412.6702 0.0002748903
3621.82 3742.5414 3410.6208 0.0002761039
3607.43 3744.019 3408.6664 0.0002772055
3576.11 3747.4928 3406.8079 0.0002796333
3558.32 3753.1501 3405.0461 0.0002810311
3539.83 3761.1939 3403.3821 0.0002824992
3521.79 3771.8323 3401.8165 0.0002839472
3528.38 3785.2784 3400.3504 0.0002834168
3519.57 3801.7659 3398.9843 0.0002841262
3530.06 3821.5134 3397.7191 0.0002832814
3545.79 3844.7198 3396.5554 0.000282024
3559.98 3871.6751 3395.4939 0.0002809002
3614.98 3902.5208 3394.5351 0.0002766267
3659.3 3937.3962 3393.6796 0.0002732758
3739.13 3976.3297 3392.928 0.0002674421
3812.77 4019.191 3392.2806 0.0002622759
3911.5 4065.637 3391.7379 0.0002556563
4014.56 4115.0155 3391.3002 0.000249093
4083.26 4166.2888 3390.9678 0.0002449023
4179.88 4218.008 3390.741 0.0002392413
4234.44 4268.2924 3390.6198 0.0002361593
4279.26 4314.9434 3390.6046 0.0002336856
4294.2 4355.6146 3390.6952 0.0002328726
4291.09 4388.2105 3390.8917 0.0002330411
4301.43 4411.0232 3391.194 0.0002324807
4264.59 4423.114 3391.602 0.0002344893
4240.68 4424.4354 3392.1155 0.0002358113
4202.36 4415.819 3392.7342 0.0002379616
4162.3 4398.769 3393.4578 0.0002402517
4139.47 4375.1921 3394.2858 0.0002415769
4103.71 4347.0743 3395.2178 0.000243682
4079.17 4316.1998 3396.2532 0.0002451478
4067.31 4284.019 3397.3913 0.0002458632
4052.58 4251.5749 3398.6314 0.0002467562
4049.54 4219.607 3399.9727 0.0002469416
4051.89 4188.6227 3401.4143 0.0002467981
4063.3 4159.003 3402.9552 0.0002461055
4096.76 4131.1114 3404.5943 0.0002440956
4112.94 4105.2897 3406.3304 0.0002431351
4164.53 4081.8852 3408.1623 0.0002401237
4199.43 4061.22 3410.0887 0.0002381276
4245.66 4043.5462 3412.108 0.0002355349
4298.48 4028.9939 3414.2187 0.0002326403
4329.96 4017.5225 3416.4191 0.0002309492
4350.46 4008.8855 3418.7075 0.0002298609
4348.64 4002.6027 3421.082 0.0002299571
4324.88 3997.978 3423.5405 0.0002312204
4293.55 3994.1189 3426.0811 0.0002329074
4230.63 3990.0575 3428.7015 0.0002363714
4177.59 3984.8575 3431.3993 0.0002393723
4109.87 3977.7649 3434.1721 0.0002433165
4043.59 3968.2675 3437.0173 0.0002473052
4006.35 3956.3865 3439.9322 0.0002496032
3934.41 3942.2703 3442.914 0.0002541683
3909.44 3926.36 3445.9598 0.0002557912
3845.53 3909.1921 3449.0663 0.0002600425
3814.53 3891.3402 3452.2304 0.0002621553
3787.79 3873.3177 3455.4488 0.0002640064
3739.52 3855.5754 3458.7178 0.0002674141
3712.76 3838.4893 3462.0339 0.0002693416
3683.43 3822.3277 3465.3932 0.0002714858
3663.38 3807.2807 3468.7918 0.0002729725
3650.91 3793.4438 3472.2256 0.000273904
3622.9 3780.8051 3475.6902 0.0002760213
3635.89 3769.2927 3479.1813 0.0002750353
3606.95 3758.7799 3482.6943 0.0002772424
3614.96 3749.115 3486.2244 0.0002766286
3606.27 3740.1716 3489.7667 0.0002772951
3596.27 3731.8664 3493.316 0.000278066
3594.22 3724.162 3496.8671 0.0002782246
3583.77 3717.0757 3500.4146 0.0002790357
3572.16 3710.6538 3503.9527 0.0002799431
3566.19 3704.9572 3507.4757 0.0002804112
3545.9 3700.0429 3510.9776 0.0002820164
3537.32 3695.9517 3514.452 0.0002826996
3522.97 3692.7078 3517.8927 0.0002838515
3506.24 3690.3227 3521.293 0.0002852059
3500.47 3688.79 3524.6461 0.0002856756
3482.97 3688.0954 3527.945 0.0002871112
3478.05 3688.2222 3531.1824 0.0002875174
3479.18 3689.1447 3534.3509 0.0002874238
3457.55 3690.8334 3537.4428 0.0002892225
3478.55 3693.2558 3540.4502 0.0002874755
3462.26 3696.3656 3543.365 0.0002888284
3479.24 3700.0993 3546.1788 0.0002874189
3493.99 3704.3667 3548.8831 0.0002862056
3488.72 3709.0511 3551.469 0.000286638
3517.15 3713.9802 3553.9274 0.0002843208
3513.57 3718.9258 3556.2491 0.0002846115
3545.6 3723.6028 3558.4244 0.0002820401
3554.83 3727.6849 3560.4436 0.0002813074
3565.57 3730.8211 3562.2965 0.00028046
3598.17 3732.6865 3563.9728 0.0002779195
3583.28 3733.036 3565.4618 0.000279074
3618.64 3731.7435 3566.7526 0.0002763472
3627.5 3728.8302 3567.8342 0.0002756713
3637.04 3724.4499 3568.6949 0.0002749486
3662.65 3718.8568 3569.3231 0.0002730257
3655.25 3712.3457 3569.7067 0.0002735797
3674.46 3705.2112 3569.8334 0.0002721491
3674.26 3697.7098 3569.6905 0.0002721634
3682.45 3690.0368 3569.265 0.0002715583
3684.49 3682.3323 3568.5438 0.000271408
3675.94 3674.6836 3567.5131 0.0002720386
3678.79 3667.13 3566.1592 0.0002718279
3681.74 3659.6828 3564.4677 0.0002716111
3683.02 3652.3304 3562.4242 0.0002715162
3681.92 3645.0425 3560.0136 0.0002715977
3689.4 3637.7828 3557.2208 0.0002710471
3681.81 3630.5095 3554.0301 0.0002716048
3702.38 3623.1751 3550.4257 0.0002700964
3700.66 3615.7348 3546.3911 0.0002702225
3721.18 3608.1412 3541.9097 0.0002687326
3729.89 3600.3496 3536.9644 0.0002681046
3745.62 3592.3166 3531.5379 0.0002669782
3770.86 3583.9992 3525.6122 0.0002651917
3766.44 3575.3571 3519.1692 0.0002655021
3789.9 3566.3519 3512.1904 0
3796.45 0 0 0
3803.08 0 0 0
3810.7 0 0 0
3784.03 0 0 0
3789.22 0 0 0
3777.13 0 0 0

#--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_CP2_CO2_pwd_21
_database_code_depnum_ccdc_archive 'CCDC 2017629'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 21: 10 atm CO2 depres
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_21
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.722(6)
_cell_length_b                   28.093(4)
_cell_length_c                   11.133(20)
_cell_angle_alpha                90
_cell_angle_beta                 97.83(6)
_cell_angle_gamma                90
_cell_volume                     1463.1(8)
_cell_angle_dihedral             108.80(1)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.362(13) 0.1894(14) 0.582(5) 1.000 Uiso 0.004 4
O1 O 0.54(4) 0.1709(18) 0.751(8) 1.000 Uiso 0.015 4
O2 O 0.825(29) 0.1949(16) 0.915(13) 1.000 Uiso 0.015 4
O3 O 1.161(23) 0.294(6) 0.973(9) 1.000 Uiso 0.015 4
O4 O 0.720(29) 0.303(7) 1.032(8) 1.000 Uiso 0.015 4
N1 N 0.475(31) 0.2531(12) 0.652(9) 1.000 Uiso 0.015 4
N2 N 0.692(28) 0.3352(19) 0.762(9) 1.000 Uiso 0.015 4
N3 N 0.259(14) 0.1205(12) 0.542(6) 1.000 Uiso 0.015 4
C1 C 0.676(23) 0.2008(12) 0.817(12) 1.000 Uiso 0.015 4
C2 C 0.647(28) 0.2510(11) 0.761(8) 1.000 Uiso 0.015 4
C3 C 0.42(3) 0.2958(17) 0.597(9) 1.000 Uiso 0.015 4
C4 C 0.51(4) 0.3369(22) 0.657(11) 1.000 Uiso 0.015 4
C5 C 0.744(17) 0.2925(19) 0.822(7) 1.000 Uiso 0.015 4
C6 C 0.882(22) 0.2932(26) 0.955(6) 1.000 Uiso 0.015 4
C7 C 0.088(16) 0.1009(12) 0.625(4) 1.000 Uiso 0.015 4
C8 C 0.300(14) 0.0957(15) 0.434(6) 1.000 Uiso 0.015 4
C9 C 0.19(4) 0.0484(20) 0.4155(25) 1.000 Uiso 0.015 4
C10 C -0.026(10) 0.0537(15) 0.606(5) 1.000 Uiso 0.015 4
C11 C 0.035(21) 0.0272(17) 0.5048(26) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.12007
_pd_proc_ls_prof_wR_factor       0.17988
_gsas_proc_ls_prof_R_B_factor    0.18322
_gsas_proc_ls_prof_wR_B_factor   0.26500
_pd_proc_ls_prof_wR_expected     0.01103
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    7974.147, -14378.228, -31993.166, 191889.168, 114686.269, 
    -1.056868460e6, -239584.666, 2.925822833e6, 328666.255, -4.294846752e6, 
    -276049.214, 3.187579797e6, 102239.524, -941909.209, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         14.047
_reflns_d_resolution_high        1.930

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00788
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00788
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
8893.62 8669.3033 8650.0025 0.0001124401
8691.04 8566.1304 8546.6746 0.0001150609
8513.81 8465.3673 8445.7545 0.0001174563
8443.39 8366.9668 8347.1951 0.0001184359
8303.63 8270.8825 8250.9498 0.0001204291
8064.67 8177.0686 8156.973 0.0001239977
8329.32 8085.4802 8065.2196 0.0001200578
7990.24 7996.073 7975.6453 0.0001251528
7837.26 7908.8036 7888.2067 0.0001275956
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3642.51 3678.0517 3330.5379 0.0002745361
3584.69 3668.1634 3330.5027 0.000278964
3544.19 3660.3398 3330.5658 0.0002821519
3495.08 3654.4526 3330.7273 0.0002861165
3455.65 3650.3725 3330.9873 0.0002893809
3430.63 3648.0106 3331.3458 0.0002914915
3394.21 3647.3518 3331.8027 0.0002946199
3375.71 3648.4487 3332.358 0.0002962336
3354.11 3651.4038 3333.0115 0.0002981415
3328.98 3656.3768 3333.7629 0.0003003925
3330.22 3663.5548 3334.6119 0.00030028
3311.79 3673.1435 3335.5581 0.0003019521
3321.8 3685.3785 3336.6012 0.0003010412
3317.32 3700.5142 3337.7404 0.000301448
3329.99 3718.8378 3338.9753 0.0003003008
3353.29 3740.6672 3340.3051 0.0002982146
3361.67 3766.3414 3341.729 0.0002974713
3395.03 3796.2464 3343.2462 0.0002945481
3433.64 3830.7813 3344.8557 0.0002912368
3485.35 3870.3384 3346.5565 0.0002869157
3547.34 3915.3189 3348.3475 0.0002819018
3613.43 3966.0475 3350.2273 0.0002767455
3726.81 4022.7303 3352.1948 0.000268326
3825.15 4085.3717 3354.2484 0.0002614276
3955.22 4153.6279 3356.3868 0.00025283
4083.79 4226.6537 3358.6081 0.0002448701
4206.78 4302.9267 3360.9108 0.0002377115
4339.35 4380.0472 3363.2929 0.0002304496
4414.76 4454.7428 3365.7525 0.0002265133
4492.74 4522.9538 3368.2877 0.0002225814
4532.08 4580.2809 3370.8961 0.0002206494
4539.33 4622.7431 3373.5755 0.0002202965
4537.17 4647.5543 3376.3235 0.0002204018
4507.9 4653.785 3379.1375 0.0002218328
4472.36 4642.5652 3382.015 0.0002235956
4451.92 4616.793 3384.953 0.0002246223
4396.12 4580.4056 3387.9487 0.0002274736
4373.64 4537.5811 3390.999 0.0002286425
4344.6 4492.11 3394.1007 0.0002301706
4327.2 4446.8975 3397.2505 0.000231096
4337.52 4403.9579 3400.445 0.0002305461
4343.29 4364.459 3403.6804 0.0002302405
4372.13 4328.9052 3406.953 0.0002287214
4417.4 4297.4569 3410.2589 0.0002263777
4450.47 4270.0404 3413.594 0.000224695
4510.14 4246.3799 3416.9541 0.0002217224
4517.38 4226.0273 3420.3348 0.0002213676
4530.96 4208.2382 3423.7314 0.0002207038
4503.58 4191.965 3427.1393 0.0002220457
4441.21 4175.9682 3430.5536 0.0002251639
4399.1 4158.9978 3433.9692 0.0002273193
4302.33 4140.0876 3437.3808 0.0002324325
4240.22 4118.7739 3440.783 0.0002358366
4145.31 4095.193 3444.1701 0.0002412363
4084.51 4069.9619 3447.5364 0.0002448272
4031.28 4043.9548 3450.8758 0.0002480607
3970.38 4018.124 3454.1822 0.0002518655
3926.41 3993.1553 3457.449 0.0002546854
3879.34 3969.5193 3460.6698 0.0002577754
3840.39 3947.4249 3463.8378 0.0002603901
3801.32 3926.8286 3466.9457 0.0002630669
3751.19 3907.7047 3469.9866 0.0002665817
3721.98 3889.8621 3472.9528 0.0002686745
3672.16 3873.1244 3475.8367 0.0002723188
3645.13 3857.3414 3478.6304 0.0002743387
3617.86 3842.3515 3481.3257 0.000276406
3580.77 3828.0066 3483.9143 0.0002792699
3566.02 3814.167 3486.3876 0.0002804253
3542.72 3800.7262 3488.7366 0.0002822685
3519.48 3787.6549 3490.9523 0.0002841329
3519.07 3775.0067 3493.0253 0.0002841655
3495.17 3762.9068 3494.946 0.0002861088
3487.95 3751.5254 3496.7046 0.0002867011
3471.33 3741.0353 3498.2907 0.000288074
3456.29 3731.5801 3499.6941 0.0002893278
3438.51 3723.2611 3500.9041 0.0002908237
3419.35 3716.1392 3501.9096 0.0002924533
3398.58 3710.2349 3502.6994 0.000294241
3390.21 3705.5407 3503.2619 0.0002949671
3367.68 3702.0244 3503.5854 0.0002969405
3366.12 3699.6342 3503.6576 0.0002970777
3343.28 3698.297 3503.4662 0.0002991075
3349.44 3697.9051 3502.9983 0.0002985568
3339.87 3698.2253 3502.2408 0.0002994129
3332.73 3699.2049 3501.1805 0.0003000543
3346.04 3700.4606 3499.8034 0.0002988604
3331.41 3701.5895 3498.0957 0.0003001729
3344.11 3702.0996 3496.043 0.000299033
3353.54 3701.4241 3493.6304 0.0002981919
3357.93 3699.0062 3490.8429 0.000297803
3384.69 3694.3837 3487.665 0.0002954479
3381.03 3687.2939 3484.0811 0.0002957671
3413.96 3677.7252 3480.0749 0.000292915
3423.59 3665.9115 3475.6299 0.0002920906
3435.27 3652.2637 3470.7292 0.0002910977
3467.16 3637.2591 3465.3556 0.0002884204
3466.1 3621.3616 3459.4913 0.0002885086
3490.68 3604.9568 3453.1182 0.0002864769
3498.13 3588.3197 3446.2181 0.0002858669
3507.89 3571.6314 3438.7718 0.0002850711
3522.46 3554.989 3430.7603 0.0002838927
3516.45 3538.4207 3422.1637 0.0002843774
3529.59 3521.9189 3412.962 0.0002833186
3529.45 3505.4405 3403.1346 0.00028333
3537.16 3488.9305 3392.6604 0.000282713
3536.95 3472.3241 3381.5182 0.0002827291
3544.55 3455.5486 3369.6858 0.0002821235
3544.23 3438.5335 3357.1411 0.0002821481
3566.29 3421.2093 3343.8611 0.0002804037
3556.9 3403.5056 3329.8227 0.0002811442
3576.52 3385.3577 3315.0019 0.0002796015
3586.19 3366.7033 3299.3747 0.0002788475
3593.21 3347.4821 3282.9161 0.0002783026
3626.01 3327.6388 3265.601 0.0002757849
3616.68 3307.1192 3247.4036 0.0002764961
3651.09 3285.8734 3228.2976 0
3660.45 0 0 0
3678.51 0 0 0
3700.38 0 0 0
3701.63 0 0 0
3729.8 0 0 0
3746.01 0 0 0

#--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_CP2_CO2_pwd_8
_database_code_depnum_ccdc_archive 'CCDC 2017606'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_pd_proc_ls_profile_function     
; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    -24.518, 11.486, 2.807, 0.342, -0.523, 0.007, 
;
# Information for histogram 8: 30 atm CO2
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_8
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.727(8)
_cell_length_b                   28.268(5)
_cell_length_c                   11.187(29)
_cell_angle_alpha                90
_cell_angle_beta                 98.19(8)
_cell_angle_gamma                90
_cell_volume                     1479.4(12)
_cell_angle_dihedral             108.76(9)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.365(16) 0.1895(12) 0.581(6) 1.000 Uiso 0.004 4
O1 O 0.54(5) 0.1709(13) 0.751(10) 1.000 Uiso 0.015 4
O2 O 0.829(30) 0.1948(17) 0.914(14) 1.000 Uiso 0.015 4
O3 O 1.167(27) 0.291(6) 0.968(11) 1.000 Uiso 0.015 4
O4 O 0.73(3) 0.305(7) 1.031(9) 1.000 Uiso 0.015 4
N1 N 0.48(4) 0.2532(10) 0.652(5) 1.000 Uiso 0.015 4
N2 N 0.69(3) 0.3352(17) 0.763(11) 1.000 Uiso 0.015 4
N3 N 0.259(7) 0.1205(11) 0.5417(21) 1.000 Uiso 0.015 4
C1 C 0.678(24) 0.2008(13) 0.816(11) 1.000 Uiso 0.015 4
C2 C 0.65(3) 0.2510(11) 0.761(6) 1.000 Uiso 0.015 4
C3 C 0.42(3) 0.2959(17) 0.597(12) 1.000 Uiso 0.015 4
C4 C 0.51(4) 0.3370(25) 0.657(13) 1.000 Uiso 0.015 4
C5 C 0.745(21) 0.2923(16) 0.822(7) 1.000 Uiso 0.015 4
C6 C 0.888(26) 0.2925(25) 0.953(7) 1.000 Uiso 0.015 4
C7 C 0.087(5) 0.1009(11) 0.6252(28) 1.000 Uiso 0.015 4
C8 C 0.300(12) 0.0957(14) 0.4335(20) 1.000 Uiso 0.015 4
C9 C 0.190(20) 0.0484(17) 0.4154(23) 1.000 Uiso 0.015 4
C10 C -0.0258(29) 0.0537(10) 0.6065(29) 1.000 Uiso 0.015 4
C11 C 0.035(10) 0.0272(13) 0.5048(19) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.12171
_pd_proc_ls_prof_wR_factor       0.18067
_gsas_proc_ls_prof_R_B_factor    0.19977
_gsas_proc_ls_prof_wR_B_factor   0.28209
_pd_proc_ls_prof_wR_expected     0.01054
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    9045.373, -18302.544, -31029.561, 237281.779, 66352.993, 
    -1.291721248e6, -4745.354, 3.531669746e6, -121106.363, -5.108931658e6, 
    111175.344, 3.731459174e6, -22932.189, -1.084311778e6, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         14.145
_reflns_d_resolution_high        1.929

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00792
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00792
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
9876.16 10143.1875 10121.6342 0.0001012539
9670.22 10034.3611 10012.6342 0.0001034102
9474.09 9928.194 9906.2914 0.0001055511
9423.28 9824.6323 9802.5517 0.0001061201
9276.08 9723.6231 9701.3624 0.0001078042
9092.42 9625.1143 9602.6711 0.0001099817
9385.13 9529.0546 9506.4266 0.0001065515
9001.65 9435.3936 9412.5784 0.0001110908
8883.74 9344.0817 9321.077 0.0001125652
9041.71 9255.0702 9231.8735 0.0001105986
8671.08 9168.311 9144.9199 0.000115326
8805.29 9083.7571 9060.169 0.0001135681
8780.95 9001.362 8977.5744 0.000113883
8537.31 8921.0802 8897.0904 0.0001171331
8557.09 8842.8668 8818.6721 0.0001168623
8397.36 8766.6778 8742.2755 0.0001190851
8372.3 8692.4697 8667.8572 0.0001194414
8474.19 8620.2001 8595.3745 0.0001180053
8166.01 8549.827 8524.7854 0.0001224588
8270.36 8481.3093 8456.0488 0.0001209138
8259.51 8414.6066 8389.1242 0.0001210727
7984.53 8349.679 8323.9718 0.0001252422
8047.61 8286.4876 8260.5524 0.0001242604
8029.84 8224.9939 8198.8276 0.0001245354
7837.51 8165.1603 8138.7597 0.0001275916
8004.4 8106.9496 8080.3115 0.0001249313
7717.21 8050.3256 8023.4466 0.0001295807
7775 7995.2524 7968.1292 0.0001286172
7800.66 7941.6948 7914.324 0.0001281941
7705.64 7889.6185 7861.9965 0.000129775
7644.41 7838.9895 7811.1127 0.0001308146
7668.21 7789.7746 7761.6394 0.0001304086
7487.58 7741.9411 7713.5438 0.0001335545
7544.86 7695.4569 7666.7936 0.0001325404
7458.62 7650.2905 7621.3574 0.0001340731
7416.19 7606.4109 7577.2041 0.0001348401
7438.03 7563.7879 7534.3034 0.0001344442
7340.42 7522.3917 7492.6253 0.0001362321
7336.38 7482.1929 7452.1405 0.0001363069
7373.55 7443.163 7412.8202 0.0001356198
7193.96 7405.2736 7374.6362 0.0001390055
7230.92 7368.5303 7337.5608 0.000138295
7260.29 7332.8399 7301.5667 0.0001377357
7148.58 7298.2089 7266.6273 0.0001398878
7179.49 7264.611 7232.7163 0.0001392859
7074.17 7232.0208 7199.8081 0.0001413593
7045.18 7200.413 7167.8775 0.0001419413
7098.73 7169.7632 7136.8997 0.0001408701
7003.25 7140.0471 7106.8506 0.0001427909
6933.03 7111.241 7077.7062 0.0001442371
7115.66 7083.3219 7049.4434 0.000140535
6907.22 7056.2669 7022.0393 0.000144776
6932.2 7030.0537 6995.4714 0.0001442541
6904.57 7004.6605 6969.7177 0.0001448318
6895.88 6980.0659 6944.7568 0.0001450142
6896.99 6956.8992 6921.2178 0.0001449909
6893.37 6933.8428 6897.783 0.000145067
6805.65 6911.5235 6875.079 0.0001469366
6872.89 6889.9213 6853.0858 0.0001454992
6689.53 6869.0171 6831.784 0.0001494875
6812.73 6848.7918 6811.1545 0.0001467843
6726.09 6829.227 6791.1786 0.0001486749
6719.02 6810.3046 6771.8381 0.0001488313
6754.61 6792.0067 6753.115 0.0001480472
6656.35 6774.3162 6734.9918 0.0001502327
6600.8 6757.2158 6717.4514 0.0001514968
6714.9 6740.689 6700.4769 0.0001489225
6622.93 6724.7196 6684.0518 0.0001509905
6659.85 6709.2916 6668.1602 0.0001501535
6684.12 6694.3894 6652.7861 0.0001496082
6523.16 6679.9979 6637.9143 0.0001532999
6575.02 6666.1021 6623.5296 0.0001520908
6598.32 6652.6876 6609.6172 0.0001515535
6530.36 6639.74 6596.1627 0.0001531307
6530.66 6627.2456 6583.1521 0.0001531239
6560.74 6615.1907 6570.5714 0.0001524218
6444.17 6603.6695 6558.4073 0.000155179
6539.91 6592.4545 6546.6465 0.0001529073
6457.92 6581.6402 6535.2761 0.0001548486
6469.23 6571.2144 6524.2835 0.000154578
6524.65 6561.1648 6513.6564 0.0001532649
6440.35 6551.4798 6503.3828 0.000155271
6432.04 6542.1479 6493.4509 0.0001554717
6459.8 6533.158 6483.8492 0.0001548035
6375.7 6524.4991 6474.5666 0.0001568454
6479.11 6516.3248 6465.5921 0.0001543423
6379.27 6508.2968 6456.915 0.0001567579
6352.41 6500.5689 6448.5249 0.0001574206
6433.18 6493.1312 6440.4115 0.0001554441
6322.95 6485.974 6432.5651 0.0001581539
6379.93 6479.0882 6424.9758 0.0001567414
6374.84 6472.4646 6417.6342 0.0001568667
6292.92 6466.0944 6410.5312 0.0001589089
6354.14 6459.9692 6403.6577 0.0001573776
6341.53 6454.0805 6397.005 0.0001576907
6252.71 6448.4203 6390.5645 0.0001599306
6359.43 6442.9808 6384.328 0.0001572469
6275.16 6437.7543 6378.2873 0.0001593585
6270.56 6432.7335 6372.4346 0.0001594753
6315.25 6427.9111 6366.7621 0.000158347
6268.05 6423.2804 6361.2624 0.0001595393
6253.72 6418.8344 6355.9281 0.0001599051
6310.05 6414.5669 6350.7523 0.0001584774
6202.15 6410.4715 6345.7281 0.0001612345
6283.75 6406.542 6340.8486 0.0001591407
6257.91 6402.7727 6336.1074 0.000159798
6210.66 6399.1579 6331.4982 0.0001610136
6259.49 6395.6922 6327.0148 0.0001597572
6216.69 6392.3703 6322.6513 0.0001608573
6195.34 6389.1873 6318.4017 0.0001614116
6267.52 6386.1381 6314.2605 0.0001595526
6177.18 6383.2183 6310.2222 0.0001618859
6210.24 6380.4237 6306.2815 0.0001610243
6249.43 6377.7494 6302.4332 0.0001600143
6134.72 6375.1917 6298.6723 0.0001630064
6237.32 6372.7467 6294.994 0.0001603253
6176.86 6370.4107 6291.3936 0.0001618946
6171.26 6368.1803 6287.8664 0.0001620417
6217.34 6366.0523 6284.4082 0.0001608405
6149.72 6364.0235 6281.0147 0.0001626092
6166.85 6362.091 6277.6817 0.0001621573
6186.67 6360.252 6274.4052 0.0001616378
6106.58 6358.5042 6271.1814 0.0001637578
6176.95 6356.8451 6268.0065 0.0001618921
6191.14 6355.3715 6264.8769 0.0001615211
6143.29 6353.884 6261.7892 0.0001627794
6141.13 6352.4794 6258.7401 0.0001628363
6159.11 6351.1563 6255.7261 0.0001623611
6132.7 6349.9131 6252.7444 0.0001630601
6165.78 6348.7489 6249.7918 0.0001621854
6144.55 6347.6626 6246.8654 0.0001627458
6139.71 6346.6534 6243.9625 0.0001628741
6144.74 6345.721 6241.0803 0.0001627408
6109.57 6344.8648 6238.2164 0.0001636778
6169.3 6344.085 6235.3683 0.0001620929
6133.94 6343.3814 6232.5335 0.0001630272
6095.6 6342.7546 6229.7098 0.0001640529
6140.75 6342.2051 6226.895 0.0001628463
6110.49 6341.7338 6224.0871 0.0001636531
6085.05 6341.3416 6221.2841 0.0001643373
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4521.18 4843.4169 4430.5597 0.0002211807
4534.54 4841.2599 4432.8994 0.0002205295
4576.9 4839.8097 4435.2224 0.0002184884
4629.86 4838.8001 4437.528 0.0002159891
4684.81 4838.0412 4439.8155 0.0002134557
4737.53 4837.4438 4442.0843 0.0002110806
4782.82 4837.0248 4444.3338 0.0002090819
4778.44 4836.9023 4446.5633 0.0002092731
4764.44 4837.2717 4448.7722 0.0002098884
4715 4838.2329 4450.9599 0.0002120888
4660.87 4840.3108 4453.1256 0.000214552
4595.84 4843.6067 4455.2689 0.0002175876
4537.97 4848.3334 4457.389 0.0002203632
4500.9 4854.6692 4459.4853 0.0002221774
4484.99 4862.7645 4461.5571 0.0002229657
4497.22 4872.7466 4463.604 0.0002223597
4526.26 4884.7206 4465.6251 0.0002209329
4571.55 4898.7874 4467.62 0.0002187444
4632.56 4915.0386 4469.5879 0.0002158634
4719 4933.5633 4471.5283 0.0002119092
4819.21 4954.4296 4473.4405 0.0002075031
4919.86 4977.6863 4475.3239 0.0002032579
5042.35 5003.3418 4477.178 0.0001983203
5130.34 5031.3457 4479.0021 0.0001949188
5230.29 5061.5893 4480.7955 0.0001911937
5311.53 5093.9089 4482.5578 0.0001882699
5361.06 5128.1049 4484.2882 0.0001865301
5404.09 5163.9402 4485.9863 0.0001850451
5426.38 5201.1694 4487.6514 0.0001842848
5445.84 5239.5294 4489.2828 0.0001836266
5477.8 5278.7097 4490.8802 0.0001825548
5505.81 5318.3592 4492.4428 0.0001816265
5560.09 5358.0477 4493.97 0.0001798533
5615.13 5397.2652 4495.4614 0.0001780901
5676.6 5435.3956 4496.9164 0.0001761619
5736.48 5471.7579 4498.3343 0.0001743227
5792.34 5505.6613 4499.7147 0.0001726419
5848.17 5536.5171 4501.057 0.0001709938
5894.75 5563.9937 4502.3606 0.0001696424
5931.58 5588.0997 4503.625 0.0001685889
5973.54 5609.2156 4504.8497 0.0001674053
6004.79 5627.9864 4506.0341 0.0001665336
6056.69 5645.1323 4507.1778 0.0001651068
6093.49 5661.231 4508.2802 0.0001641096
6131.68 5676.5318 4509.3408 0.0001630872
6139.78 5690.8653 4510.3591 0.0001628725
6132.12 5703.7007 4511.3346 0.000163076
6105.35 5714.3372 4512.2668 0.0001637909
6064.19 5722.1549 4513.1552 0.0001649025
6032.52 5726.8429 4513.9995 0.0001657682
5996.74 5728.4858 4514.799 0.0001667574
5967.91 5727.5012 4515.5534 0.0001675631
5948.22 5724.4294 4516.2622 0.0001681175
5912.88 5719.6227 4516.9249 0.0001691226
5892.75 5713.055 4517.5412 0.0001696998
5858.63 5704.2559 4518.1106 0.0001706883
5805.19 5692.2859 4518.6326 0.0001722596
5753.03 5676.2154 4519.107 0.0001738216
5678.77 5655.1187 4519.5332 0.0001760945
5599.43 5628.5914 4519.9109 0.0001785893
5511.3 5596.8525 4520.2397 0.0001814455
5422.57 5560.768 4520.5192 0.0001844144
5341.38 5521.7045 4520.7491 0.0001872178
5278.17 5481.2769 4520.929 0.0001894597
5229.23 5441.1452 4521.0587 0.0001912328
5215.05 5402.8018 4521.1376 0.0001917527
5223.28 5367.49 4521.1656 0.0001914504
5248.05 5336.1617 4521.1423 0.0001905471
5303.35 5309.4828 4521.0675 0.0001885601
5371.21 5287.8789 4520.9407 0.000186178
5455.34 5271.5731 4520.7618 0.0001833065
5537.73 5260.6394 4520.5305 0.0001805795
5626.29 5255.0077 4520.2466 0.000177737
5714.52 5254.4942 4519.9097 0.0001749926
5774.85 5258.7813 4519.5197 0.0001731648
5860.46 5267.4346 4519.0763 0.0001706353
5951.12 5279.8672 4518.5793 0.0001680356
6067.56 5295.3248 4518.0285 0.0001648111
6234.97 5312.9034 4517.4238 0.0001603858
6432.84 5331.5287 4516.765 0.0001554523
6692.53 5349.9802 4516.0518 0.0001494203
6943.91 5366.9034 4515.2843 0.0001440112
7159.27 5380.8989 4514.4621 0.0001396789
7285.45 5390.6159 4513.5853 0.0001372597
7280.51 5394.9416 4512.6536 0.000137353
7142.92 5393.1965 4511.6671 0.0001399988
6896.31 5385.3093 4510.6256 0.0001450052
6607.78 5371.8664 4509.5291 0.0001513366
6319.73 5354.0268 4508.3775 0.0001582347
6019.61 5333.3114 4507.1707 0.0001661239
5769.71 5311.3459 4505.9088 0.000173319
5559.13 5289.6334 4504.5918 0.0001798841
5386.63 5269.4135 4503.2196 0.0001856446
5239.61 5251.5601 4501.7922 0.0001908536
5131.09 5236.5801 4500.3097 0.0001948905
4997.54 5224.6551 4498.7722 0.0002000983
4902.75 5215.6722 4497.1797 0.0002039674
4823.94 5209.3111 4495.5323 0.0002072994
4754.82 5205.1122 4493.8301 0.0002103129
4698.16 5202.5863 4492.0731 0.0002128494
4653.57 5201.2665 4490.2616 0.0002148887
4618.48 5200.7546 4488.3956 0.0002165215
4590.56 5200.7412 4486.4753 0.0002178382
4562.64 5200.943 4484.501 0.0002191715
4549 5201.0657 4482.4727 0.0002198284
4545.69 5200.7613 4480.3907 0.0002199888
4541.34 5199.6476 4478.2552 0.0002201991
4543.23 5197.3589 4476.0664 0.0002201076
4540.73 5193.6337 4473.8247 0.0002202292
4553.59 5188.4081 4471.5302 0.0002196069
4550.07 5181.8394 4469.1833 0.0002197769
4554.83 5174.2841 4466.7842 0.000219547
4567.35 5166.2171 4464.3333 0.0002189458
4592.88 5158.127 4461.8309 0.0002177282
4611.86 5150.4213 4459.2774 0.0002168321
4637.37 5143.3713 4456.6732 0.0002156391
4676.4 5137.1085 4454.0186 0.0002138398
4709.61 5131.6566 4451.3141 0.0002123318
4734.78 5127.0059 4448.56 0.0002112027
4745.78 5123.1912 4445.7568 0.000210713
4758.43 5120.3437 4442.905 0.0002101538
4762.88 5118.6941 4440.0051 0.0002099571
4761.87 5118.5121 4437.0575 0.0002100016
4765.86 5120.1524 4434.0628 0.0002098258
4770.02 5123.7575 4431.0214 0.0002096429
4782.71 5129.3096 4427.9341 0.0002090867
4820.81 5136.5261 4424.8012 0.0002074337
4856.58 5144.8227 4421.6234 0.000205906
4910.47 5153.3168 4418.4013 0.0002036462
4962.85 5160.9072 4415.1355 0.0002014971
5010.37 5166.3983 4411.8267 0.0001995864
5039.71 5168.6596 4408.4755 0.0001984242
5055.8 5166.8472 4405.0825 0.0001977924
5049.2 5160.5661 4401.6486 0.0001980513
5025.72 5149.9484 4398.1743 0.0001989765
4977.88 5135.6364 4394.6604 0.0002008887
4921.72 5118.6428 4391.1077 0.0002031808
4853.65 5100.1692 4387.517 0.0002060308
4795.57 5081.4297 4383.8889 0.0002085255
4725.85 5063.507 4380.2244 0.0002116023
4659.37 5047.289 4376.5242 0.0002146212
4603.12 5033.4253 4372.7891 0.0002172439
4555.26 5022.3462 4369.0201 0.0002195262
4505.72 5014.2496 4365.2179 0.0002219398
4453.4 5009.13 4361.3835 0.0002245475
4425.64 5006.7752 4357.5179 0.0002259559
4393.34 5006.816 4353.6218 0.0002276171
4369.38 5008.739 4349.6963 0.0002288653
4344.66 5011.959 4345.7423 0.0002301672
4332.25 5015.8897 4341.7608 0.0002308264
4326.19 5020.0001 4337.7527 0.0002311501
4322.87 5023.8663 4333.7192 0.0002313281
4324.8 5027.162 4329.6612 0.0002312246
4342.19 5029.6369 4325.5798 0.0002302985
4346.82 5031.0487 4321.4759 0.0002300534
4358.87 5031.1347 4317.3509 0.0002294175
4376.77 5029.5934 4313.2056 0.0002284787
4400.82 5026.0741 4309.0412 0.0002272302
4418.67 5020.208 4304.8589 0.0002263123
4436.87 5011.6299 4300.6597 0.0002253843
4456.05 5000.0108 4296.4449 0.0002244137
4475.18 4985.106 4292.2157 0.0002234546
4496.48 4966.8334 4287.9731 0.0002223962
4520.2 4945.3454 4283.7185 0.0002212294
4538.89 4921.0486 4279.453 0.0002203181
4570.34 4894.5957 4275.1779 0.000218802
4591.54 4866.8126 4270.8944 0.0002177919
4625.49 4838.5912 4266.6038 0.000216193
4663.91 4810.7886 4262.3073 0.0002144125
4707.83 4784.1411 4258.0063 0.0002124123
4746.72 4759.2356 4253.7021 0.0002106714
4789.68 4736.4869 4249.396 0.0002087823
4851.99 4716.1608 4245.0892 0.0002061012
4901.99 4698.3893 4240.7833 0.0002039989
4957.08 4683.1976 4236.4794 0.0002017319
5011.17 4670.5255 4232.1791 0.0001995543
5081.44 4660.2335 4227.8836 0.0001967947
5135.3 4652.1236 4223.5943 0.0001947306
5204.9 4645.9352 4219.3127 0.0001921266
5257.24 4641.358 4215.0402 0.000190214
5310.25 4638.0347 4210.7781 0.0001883149
5359.95 4635.5858 4206.528 0.0001865688
5392.95 4633.6298 4202.2913 0.0001854273
5419.39 4631.8149 4198.0694 0.0001845226
5421.32 4629.857 4193.8637 0.000184457
5421.64 4627.5623 4189.6758 0.000184446
5394.47 4624.8333 4185.5071 0.0001853748
5374.09 4621.6843 4181.3591 0.0001860779
5348.38 4618.2021 4177.2333 0.0001869726
5310.95 4614.5469 4173.1312 0.00018829
5270.92 4610.9372 4169.0543 0.0001897202
5236.49 4607.641 4165.004 0.0001909676
5204.75 4604.9634 4160.982 0.0001921319
5164.77 4603.2308 4156.9896 0.0001936196
5129.42 4602.7653 4153.0285 0.0001949536
5105.1 4603.8581 4149.1001 0.0001958825
5063.82 4606.7556 4145.206 0.0001974795
5030.15 4611.6302 4141.3477 0.0001988015
4992.71 4618.5707 4137.5268 0.0002002921
4968.71 4627.5905 4133.7446 0.0002012594
4950.61 4638.5844 4130.0029 0.0002019957
4944.47 4651.3461 4126.303 0.0002022463
4942.3 4665.5184 4122.6465 0.0002023349
4968.73 4680.5894 4119.035 0.0002012582
4996.39 4695.9042 4115.4699 0.0002001442
5032.31 4710.6724 4111.9528 0.0001987158
5097.66 4724.0518 4108.4852 0.0001961684
5152.64 4735.233 4105.0685 0.0001940752
5210.61 4743.5333 4101.7043 0.0001919164
5261.22 4748.4799 4098.394 0.0001900698
5296.03 4749.8183 4095.1392 0.0001888208
5329.48 4747.514 4091.9413 0.0001876355
5351.59 4741.6674 4088.8018 0.0001868602
5378.22 4732.4838 4085.7221 0.0001859349
5417.11 4720.2257 4082.7036 0.0001846004
5465.38 4705.1759 4079.7479 0.0001829699
5504.59 4687.6619 4076.8562 0.0001816667
5509.55 4668.0494 4074.0301 0.0001815027
5480.72 4646.7292 4071.2708 0.0001824577
5399.07 4624.1408 4068.5798 0.0001852169
5292.93 4600.7623 4065.9585 0.0001889314
5145.09 4577.0921 4063.408 0.00019436
5011.84 4553.6343 4060.9299 0.0001995272
4871.5 4530.8745 4058.5252 0.0002052752
4736.42 4509.2304 4056.1955 0.0002111296
4634.87 4489.05 4053.9417 0.0002157557
4548.01 4470.581 4051.7653 0.000219876
4470.99 4453.9863 4049.6674 0.0002236645
4407.23 4439.3483 4047.6492 0.0002268997
4353.15 4426.6861 4045.7118 0.0002297187
4314.36 4415.9772 4043.8563 0.000231784
4270.95 4407.1666 4042.0838 0.00023414
4245.05 4400.1847 4040.3955 0.0002355688
4205.04 4394.9468 4038.7922 0.0002378097
4187.22 4391.3598 4037.275 0.0002388222
4169.12 4389.3329 4035.8449 0.0002398589
4152.59 4388.7757 4034.5027 0.0002408135
4142.34 4389.6215 4033.2494 0.0002414095
4140.99 4391.838 4032.0858 0.0002414883
4141.19 4395.4365 4031.0127 0.0002414771
4141.78 4400.5002 4030.0308 0.0002414426
4162.9 4407.158 4029.1409 0.0002402174
4174.53 4415.588 4028.3435 0.0002395479
4179.59 4426.0098 4027.6395 0.0002392583
4202.51 4438.6533 4027.0292 0.0002379528
4222.07 4453.7499 4026.5132 0.0002368511
4246.44 4471.526 4026.0921 0.0002354915
4267.97 4492.1704 4025.7662 0.0002343034
4303.44 4515.8353 4025.5358 0.0002323723
4343.43 4542.5751 4025.4013 0.0002302328
4387.2 4572.4925 4025.363 0.0002279361
4442.58 4605.4401 4025.4209 0.0002250943
4488 4641.1704 4025.5753 0.0002228166
4545.8 4679.2435 4025.8261 0.0002199836
4592.34 4718.9903 4026.1733 0.000217754
4618.75 4759.4953 4026.617 0.0002165087
4644.53 4799.5937 4027.1569 0.000215307
4654.57 4837.9388 4027.7928 0.0002148427
4656.46 4873.0666 4028.5244 0.0002147558
4639.58 4903.5487 4029.3513 0.0002155365
4624.58 4928.1409 4030.2731 0.0002162363
4594.38 4945.9059 4031.2893 0.0002176576
4560.43 4956.3022 4032.3992 0.0002192779
4522.69 4959.2259 4033.6021 0.0002211077
4495.23 4954.9675 4034.8973 0.0002224579
4470.44 4944.138 4036.2838 0.000223692
4440.34 4927.5941 4037.7608 0.0002252078
4423.2 4906.3338 4039.3271 0.0002260803
4405.8 4881.4139 4040.9815 0.0002269735
4389.89 4853.9227 4042.7229 0.0002277958
4391.51 4824.9019 4044.5499 0.0002277119
4374.14 4795.3249 4046.461 0.0002286162
4385.37 4766.1025 4048.4546 0.0002280311
4388.75 4738.0319 4050.529 0.0002278549
4401.05 4711.7712 4052.6826 0.0002272186
4418.48 4687.8444 4054.9133 0.0002263225
4431.91 4666.6193 4057.2191 0.0002256363
4455.59 4648.2901 4059.598 0.0002244372
4475.83 4632.912 4062.0476 0.0002234219
4506.75 4620.4124 4064.5656 0.0002218896
4531.06 4610.6159 4067.1494 0.0002206992
4563.72 4603.2848 4069.7965 0.0002191196
4599.34 4598.1349 4072.504 0.0002174221
4622.81 4594.883 4075.269 0.0002163183
4654.1 4593.2302 4078.0885 0.0002148647
4657.92 4592.8548 4080.9592 0.0002146885
4661.81 4593.4151 4083.8779 0.0002145093
4652.06 4594.4844 4086.8411 0.0002149586
4634.75 4595.5523 4089.845 0.0002157614
4593.3 4596.0424 4092.886 0.0002177083
4546.17 4595.3323 4095.96 0.0002199653
4510.38 4592.8416 4099.063 0.0002217106
4453.48 4588.1293 4102.1907 0.0002245435
4412.19 4580.89 4105.3385 0.0002266449
4375.81 4571.2588 4108.502 0.0002285292
4320.55 4559.4242 4111.6763 0.0002314519
4284.32 4545.8171 4114.8564 0.0002334094
4236.96 4530.9688 4118.0372 0.0002360185
4215.78 4515.4356 4121.2133 0.0002372043
4181.55 4499.7354 4124.3793 0.0002391458
4155.32 4484.2939 4127.5293 0.0002406551
4133.92 4469.4454 4130.6575 0.0002419009
4114.47 4455.4226 4133.7577 0.0002430449
4105.7 4442.3455 4136.8237 0.0002435641
4102.5 4430.2625 4139.8488 0.0002437535
4096.37 4419.1416 4142.8264 0.0002441185
4090.36 4408.9071 4145.7494 0.0002444767
4088.59 4399.4552 4148.6108 0.000244583
4094.84 4390.6722 4151.403 0.0002442093
4085.39 4382.4633 4154.1184 0.0002447751
4101.8 4374.7598 4156.7493 0.0002437954
4094.71 4367.4896 4159.2873 0.0002442177
4107.02 4360.7043 4161.7243 0.0002434858
4095.01 4354.2065 4164.0516 0.0002441994
4102.42 4348.3693 4166.2603 0.0002437588
4096.22 4343.0347 4168.3414 0.0002441269
4088.11 4338.2167 4170.2855 0.000244612
4089.16 4333.9186 4172.0829 0.0002445485
4074.5 4330.1381 4173.7238 0.000245429
4075.43 4326.8625 4175.198 0.0002453728
4063.62 4324.076 4176.495 0.0002460855
4072.53 4321.7583 4177.6041 0.0002455482
4068.86 4319.8863 4178.5143 0.0002457692
4059.07 4318.4368 4179.2142 0.0002463621
4068.52 4317.385 4179.6923 0.00024579
4062.26 4316.7044 4179.9366 0.0002461681
4066.77 4316.364 4179.9349 0.0002458956
4064.52 4316.3295 4179.6746 0.0002460314
4073.19 4316.5526 4179.1429 0.0002455074
4071.83 4316.9377 4178.3265 0.0002455898
4066.53 4317.47 4177.212 0.0002459103
4081.64 4318.0043 4175.7856 0.0002449997
4079.6 4318.3945 4174.0329 0.0002451224
4099.05 4318.4616 4171.9395 0.0002439591
4105.54 4317.9884 4169.4904 0.0002435732
4109.73 4316.7339 4166.6705 0.0002433256
4124.12 4314.4541 4163.464 0.0002424761
4128.55 4310.9248 4159.855 0.0002422157
4145.01 4305.9751 4155.8271 0.0002412536
4149.71 4299.5121 4151.3635 0.0002409803
4171.22 4291.5345 4146.4472 0.0002397386
4185.15 4282.1258 4141.0605 0.0002389403
4193.78 4271.4369 4135.1855 0.0002384484
4207.27 4259.6575 4128.804 0.0002376836
4210.8 4246.9807 4121.897 0.0002374844
4237.08 4233.587 4114.4454 0.000236012
4223.92 4219.6252 4106.4297 0.0002367468
4247.33 4205.2024 4097.8297 0.0002354423
4240.33 4190.393 4088.625 0.0002358308
4256.49 4175.2026 4078.7946 0.0002349352
4268.54 4159.7142 4068.3172 0.0002342726
4265.7 4143.8881 4057.1709 0.0002344283
4285.23 4127.701 4045.3333 0.0002333595
4287.93 4111.1228 4032.7817 0.0002332127
4315.18 4094.1166 4019.4928 0.0002317403
4319.47 4076.6389 4005.4428 0.0002315097
4331.71 4058.6461 3990.6075 0.0002308559
4338.52 4040.0936 3974.962 0.0002304929
4339.06 4020.9341 3958.4811 0.0002304643
4351.65 4001.1229 3941.139 0.0002297982
4330.49 3980.6153 3922.9093 0.0002309205
4341.37 3959.3658 3903.7652 0
4334.32 0 0 0
4320.07 0 0 0
4311.66 0 0 0
4291.47 0 0 0
4299.37 0 0 0
4291.21 0 0 0
####################################################################### 
# 
# 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_CP2_CO2_pwd_15
_database_code_depnum_ccdc_archive 'CCDC 2017610'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_pd_proc_ls_profile_function     
; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    -24.518, 11.486, 2.807, 0.342, -0.523, 0.007, 
;
# Information for histogram 15: 40 atm CO2 depres
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_15
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.727(9)
_cell_length_b                   28.309(5)
_cell_length_c                   11.22(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.40(9)
_cell_angle_gamma                90
_cell_volume                     1484.7(13)
_cell_angle_dihedral             107.30(6)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.366(17) 0.1895(12) 0.581(6) 1.000 Uiso 0.004 4
O1 O 0.54(5) 0.1709(13) 0.751(10) 1.000 Uiso 0.015 4
O2 O 0.83(3) 0.1948(17) 0.914(15) 1.000 Uiso 0.015 4
O3 O 1.168(29) 0.290(7) 0.967(12) 1.000 Uiso 0.015 4
O4 O 0.74(3) 0.305(7) 1.031(9) 1.000 Uiso 0.015 4
N1 N 0.48(4) 0.2532(10) 0.652(5) 1.000 Uiso 0.015 4
N2 N 0.69(4) 0.3352(17) 0.763(12) 1.000 Uiso 0.015 4
N3 N 0.259(8) 0.1205(11) 0.5417(22) 1.000 Uiso 0.015 4
C1 C 0.679(27) 0.2008(15) 0.816(12) 1.000 Uiso 0.015 4
C2 C 0.65(4) 0.2510(11) 0.761(7) 1.000 Uiso 0.015 4
C3 C 0.42(3) 0.2959(17) 0.597(12) 1.000 Uiso 0.015 4
C4 C 0.51(4) 0.3370(25) 0.657(14) 1.000 Uiso 0.015 4
C5 C 0.745(22) 0.2923(16) 0.822(8) 1.000 Uiso 0.015 4
C6 C 0.889(28) 0.2925(26) 0.953(8) 1.000 Uiso 0.015 4
C7 C 0.087(6) 0.1009(12) 0.6251(30) 1.000 Uiso 0.015 4
C8 C 0.300(13) 0.0957(14) 0.4335(21) 1.000 Uiso 0.015 4
C9 C 0.190(21) 0.0484(17) 0.4154(24) 1.000 Uiso 0.015 4
C10 C -0.026(3) 0.0537(11) 0.6064(30) 1.000 Uiso 0.015 4
C11 C 0.035(10) 0.0272(14) 0.5048(19) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.12114
_pd_proc_ls_prof_wR_factor       0.18010
_gsas_proc_ls_prof_R_B_factor    0.20225
_gsas_proc_ls_prof_wR_B_factor   0.28458
_pd_proc_ls_prof_wR_expected     0.01063
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    8939.013, -17874.143, -30515.874, 227407.135, 52433.954, 
    -1.219806906e6, 94416.337, 3.300045064e6, -368874.188, -4.746011692e6, 
    369018.398, 3.456385193e6, -118785.597, -1.002969005e6, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         14.134
_reflns_d_resolution_high        1.929

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00790
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00790
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
9353.89 9606.293 9585.9567 0.0001069074
9194.7 9500.641 9480.1411 0.0001087583
9006.1 9397.4363 9376.7708 0.0001110358
8918.57 9296.6322 9275.799 0.0001121256
8812.39 9198.1824 9177.1794 0.0001134767
8528.32 9102.0415 9080.8666 0.0001172564
8861.34 9008.1649 8986.8158 0.0001128497
8503.45 8916.5084 8894.9829 0.0001175992
8371.23 8827.0287 8805.3247 0.0001194568
8503.08 8739.6833 8717.7984 0.0001176046
8179.47 8654.4302 8632.362 0.0001222574
8296.81 8571.2281 8548.9743 0.0001205283
8238.1 8490.0364 8467.5945 0.0001213872
8018.49 8410.815 8388.1827 0.0001247118
8030.95 8333.5248 8310.6995 0.0001245182
7893.59 8258.1271 8235.1062 0.000126685
7861.25 8184.5837 8161.3647 0.0001272062
7959.38 8112.8573 8089.4374 0.0001256378
7662.77 8042.911 8019.2876 0.000130501
7714.22 7974.7086 7950.879 0.0001296308
7692.4 7908.2145 7884.1759 0.0001299985
7478.13 7843.3937 7819.1432 0.0001337232
7502.46 7780.2117 7755.7465 0.0001332894
7530 7718.6347 7693.9518 0.000132802
7311.67 7658.6293 7633.7257 0.0001367677
7456.32 7600.1628 7575.0354 0.0001341144
7194.67 7543.2031 7517.8488 0.0001389918
7243.89 7487.7184 7462.134 0.0001380475
7246.21 7433.6776 7407.86 0.0001380031
7156.07 7381.0502 7354.9959 0.0001397414
7093.64 7329.8061 7303.5118 0.0001409715
7105.23 7279.9157 7253.378 0.0001407415
6971.99 7231.35 7204.5655 0.0001434312
7008.77 7184.0805 7157.0455 0.0001426784
6911.26 7138.0791 7110.7899 0.0001446914
6885.52 7093.3183 7065.7713 0.0001452324
6902.42 7049.7709 7021.9623 0.0001448767
6814.75 7007.4104 6979.3364 0.0001467405
6783.19 6966.2107 6937.8673 0.0001474233
6801.19 6926.1461 6897.5292 0.0001470332
6658.95 6887.1913 6858.2969 0.0001501738
6693.23 6849.3217 6820.1456 0.0001494049
6716.32 6812.5128 6783.0507 0.0001488909
6583.22 6776.7408 6746.9884 0.0001519011
6629.3 6741.9822 6711.9351 0.0001508455
6538.45 6708.2141 6677.8677 0.0001529414
6520.19 6675.4138 6644.7634 0.0001533697
6523.17 6643.5591 6612.6 0.0001532995
6495.03 6612.6282 6581.3556 0.0001539637
6395.77 6582.5998 6551.0087 0.0001563536
6558.97 6553.4528 6521.5383 0.0001524632
6365.76 6525.1666 6492.9235 0.0001570905
6385.93 6497.7211 6465.144 0.0001565943
6389.96 6471.0964 6438.18 0.0001564956
6344.51 6445.273 6412.0119 0.0001576167
6353.32 6420.9031 6387.2916 0.0001573981
6331.53 6396.6292 6362.6616 0.0001579398
6272.57 6373.1005 6338.7709 0.0001594241
6330.76 6350.3317 6315.6013 0.0001579588
6177.3 6328.2397 6293.1351 0.000161883
6272.95 6306.84 6271.3548 0.0001594149
6227.13 6286.1154 6250.2433 0.0001605875
6198.6 6266.0494 6229.7838 0.0001613267
6207.55 6246.6256 6209.9597 0.0001610942
6131.81 6227.8281 6190.755 0.0001630839
6071.4 6209.6411 6172.1539 0.0001647066
6178.28 6192.0493 6154.1407 0.0001618575
6110.47 6175.0377 6136.7002 0.0001636535
6107.21 6158.5914 6119.8176 0.0001637411
6137.43 6142.6961 6103.4782 0.0001629349
5995.84 6127.3376 6087.6677 0.0001667823
6050.76 6112.5021 6072.3721 0.0001652686
6089.75 6098.176 6057.5775 0.0001642101
6004.33 6084.3459 6043.2705 0.0001665465
6022.21 6070.9991 6029.4378 0.000166052
6043.67 6058.1226 6016.0666 0.0001654626
5940.28 6045.704 6003.1442 0.0001683423
6010.03 6033.7313 5990.6582 0.0001663884
5945.04 6022.1923 5978.5963 0.0001682074
5963.96 6011.0756 5966.9467 0.0001676737
5972.94 6000.3697 5955.6978 0.0001674217
5908.17 5990.0635 5944.8382 0.0001692572
5890.31 5980.146 5934.3566 0.0001697702
5920.88 5970.6067 5924.2421 0.0001688936
5851.75 5961.4351 5914.4841 0.0001708892
5943.71 5952.6211 5905.0721 0.0001682449
5851.68 5944.1547 5895.9959 0.0001708914
5857.13 5936.0263 5887.2453 0.000170732
5917.15 5928.2264 5878.8108 0.0001690003
5797.97 5920.7457 5870.6826 0.0001724742
5866.91 5913.5753 5862.8514 0.0001704477
5859.65 5906.7063 5855.308 0.0001706589
5790.38 5900.1302 5848.0435 0.0001727
5852.18 5893.9445 5841.0491 0.0001708767
5839.65 5887.9296 5834.3163 0.0001712432
5738.59 5882.1832 5827.8368 0.0001742587
5843.13 5876.6975 5821.6022 0.000171141
5773.97 5871.465 5815.6047 0.0001731913
5760.99 5866.4784 5809.8365 0.0001735812
5796.63 5861.7306 5804.2899 0.000172514
5770.96 5857.2146 5798.9576 0.0001732811
5746.84 5852.9238 5793.8322 0.0001740087
5794.23 5848.8515 5788.9066 0.0001725857
5700.08 5845.1521 5784.174 0.000175436
5758.38 5841.4986 5779.6276 0.0001736599
5743.39 5838.0452 5775.2608 0.000174113
5720.84 5834.7861 5771.0672 0.0001747997
5761.66 5831.7157 5767.0405 0.0001735611
5709.16 5828.8286 5763.1746 0.000175157
5694.53 5826.1197 5759.4636 0.0001756072
5740.87 5823.5837 5755.9016 0.0001741898
5684.75 5821.2158 5752.4829 0.0001759091
5713.77 5819.0114 5749.2021 0.0001750157
5740.34 5816.9659 5746.0537 0.0001742059
5683.56 5815.075 5743.0326 0.000175946
5732.44 5813.3344 5740.1335 0.0001744457
5680.57 5811.7402 5737.3517 0.0001760389
5681.55 5810.2886 5734.6821 0.0001760081
5714.16 5808.9758 5732.1202 0.0001750037
5671.57 5807.7984 5729.6612 0.0001763181
5663.86 5806.7532 5727.3009 0.0001765581
5688.4 5805.8368 5725.0347 0.0001757963
5629.87 5805.0465 5722.8586 0.0001776243
5702.41 5804.3794 5720.7684 0.0001753645
5698.42 5803.8329 5718.7601 0.0001754871
5653.56 5803.4045 5716.8299 0.00017688
5643.43 5803.092 5714.9739 0.000177197
5646.55 5802.8934 5713.1886 0.000177099
5630.45 5802.8067 5711.4704 0.0001776058
5684.1 5802.8301 5709.8159 0.0001759292
5655.5 5802.9623 5708.2217 0.0001768193
5634.42 5803.2021 5706.6845 0.0001774804
5673.1 5803.5479 5705.2013 0.0001762704
5607.85 5803.9989 5703.769 0.0001783214
5631.25 5804.5545 5702.3846 0.0001775803
5667.24 5805.2141 5701.0453 0.0001764526
5617.99 5805.9773 5699.7483 0.0001779999
5645.43 5806.8441 5698.4909 0.0001771343
5622.55 5807.8146 5697.2705 0.0001778551
5624.27 5808.8891 5696.0847 0.000177801
5673.61 5810.0683 5694.931 0.0001762545
5609.54 5811.3529 5693.807 0.0001782676
5633.58 5812.744 5692.7105 0.0001775069
5648.75 5814.2431 5691.6393 0.0001770302
5582.43 5815.9486 5690.5913 0.0001791333
5642.74 5817.6689 5689.5644 0.0001772187
5650.3 5819.5029 5688.5567 0.0001769816
5589.34 5821.4532 5687.5663 0.0001789119
5645.5 5823.5225 5686.5914 0.0001771324
5595.39 5825.7144 5685.6302 0.0001787187
5627.43 5828.0321 5684.681 0.000177701
5637.4 5830.4799 5683.7422 0.0001773868
5631.78 5833.062 5682.8122 0.0001775637
5617.42 5835.7833 5681.8896 0.0001780179
5638.14 5838.6493 5680.9728 0.0001773632
5609.49 5841.6656 5680.0606 0.0001782695
5651.96 5844.8388 5679.1515 0.0001769299
5613.26 5848.1758 5678.2444 0.0001781496
5633.47 5851.6839 5677.338 0.0001775102
5637 5855.3716 5676.4312 0.0001773996
5629.72 5859.2477 5675.5229 0.0001776285
5629.08 5863.3218 5674.6119 0.0001776489
5677.37 5867.6044 5673.6973 0.000176138
5629.79 5872.107 5672.7782 0.0001776266
5663.47 5876.8418 5671.8537 0.0001765703
5671.08 5881.8224 5670.9228 0.0001763331
5631.01 5887.0632 5669.9848 0.0001775883
5697.57 5892.5799 5669.0389 0.0001755137
5660.28 5898.3894 5668.0843 0.0001766699
5684.17 5904.5105 5667.1204 0.0001759273
5682 5910.9633 5666.1466 0.0001759946
5675.59 5917.7697 5665.1621 0.0001761932
5666.4 5924.9534 5664.1665 0.0001764789
5710.91 5932.5406 5663.1593 0.0001751037
5682.66 5940.5594 5662.1399 0.000175974
5727.27 5951.9014 5663.967 0.0001746034
5706.89 5960.8948 5662.9378 0.0001752271
5723.58 5970.4215 5661.8952 0.0001747156
5718.98 5980.5216 5660.839 0.0001748565
5751.4 5991.2396 5659.7687 0.0001738706
5742.58 6002.6241 5658.6842 0.0001741378
5761.19 6014.7288 5657.585 0.0001735753
5747.64 6027.6122 5656.4711 0.0001739844
5777.41 6041.4038 5655.3421 0.0001730878
5773.86 6056.0474 5654.1979 0.0001731945
5791.92 6071.6868 5653.0383 0.0001726542
5827.01 6088.4101 5651.8632 0.0001716144
5828.3 6106.3809 5650.6725 0.0001715766
5830.46 6125.579 5649.4662 0.0001715133
5865.77 6146.1919 5648.244 0.0001704807
5868.84 6168.3571 5647.006 0.0001703917
5884.37 6192.2296 5645.7523 0.0001699419
5958.04 6217.9813 5644.4827 0.0001678402
5874.77 6245.8093 5643.1973 0.0001702192
5967.64 6275.9359 5641.8961 0.0001675704
5990.35 6308.6167 5640.5793 0.0001669354
6002.24 6344.1329 5639.2468 0.0001666046
6038.9 6382.8172 5637.8988 0.0001655933
6071.23 6425.0475 5636.5353 0.0001647113
6078.53 6471.259 5635.1566 0.0001645136
6155.65 6521.9582 5633.7627 0.0001624526
6164.87 6577.727 5632.3539 0.0001622094
6231.77 6639.2513 5630.9302 0.0001604679
6299.24 6707.3333 5629.4918 0.0001587491
6370.4 6782.9198 5628.0391 0.000156976
6377.82 6867.1324 5626.572 0.0001567932
6452.06 6961.3101 5625.091 0.0001549893
6503.54 7067.0593 5623.5962 0.0001537625
6571.84 7186.3213 5622.0878 0.0001521643
6677.15 7321.4641 5620.5662 0.0001497646
6747.54 7475.3761 5619.0315 0.0001482022
6877.75 7651.6459 5617.4841 0.0001453964
6977.11 7854.7655 5615.9241 0.0001433258
7159.82 8090.3369 5614.352 0.0001396684
7359.95 8365.5593 5612.768 0.0001358703
7589.72 8689.6976 5611.1724 0.0001317572
7796.45 9074.9043 5609.5656 0.0001282635
8172.33 9537.4512 5607.9477 0.0001223642
8583.92 10100.2399 5606.3193 0.0001164968
9172.74 10798.3828 5604.6805 0.0001090187
9924.34 11690.8414 5603.0317 0.0001007623
10997.9 12891.1708 5601.3733 0.0000909262
12581.7 14626.0268 5599.7056 0.0000794808
15195.2 17337.4006 5598.0289 0.0000658101
18782.9 21815.3778 5596.3436 0.0000532397
26100.8 29294.1368 5594.6501 0.0000383132
37210.1 41368.1995 5592.9487 0.0000268745
55182 59561.1691 5591.2397 0.0000181218
82027.3 84441.2924 5589.5236 0.0000121911
120034 114358.6323 5587.8007 0.000008331
155551 144318.2248 5586.0713 0.0000064288
182360 166305.5345 5584.3359 0.0000054837
186390 171738.7354 5582.5948 0.0000053651
169051 157028.7534 5580.8483 0.0000059154
132636 128560.6436 5579.0969 0.0000075394
98197 96779.7392 5577.3409 0.0000101836
65757.2 68787.6155 5575.5806 0.0000152074
43973.7 47490.2679 5573.8165 0.0000227409
30348.6 32991.5239 5572.049 0.0000329503
21723 23929.6812 5570.2783 0.0000460343
16509.8 18549.8256 5568.5049 0.0000605705
13561.1 15366.7741 5566.7291 0.0000737405
11429.3 13387.9919 5564.9513 0.0000874943
10203.4 12051.2988 5563.1719 0.0000980063
9309.93 11072.1207 5561.3912 0.0001074121
8613.7 10312.5739 5559.6096 0.0001160942
8166 9702.9285 5557.8274 0.000122459
7812.52 9203.548 5556.0451 0.0001279996
7521.71 8788.8056 5554.2629 0.0001329485
7304.16 8440.5895 5552.4812 0.0001369082
7115.94 8145.463 5550.7005 0.0001405297
6974.55 7893.2427 5548.9209 0.0001433787
6936.94 7676.035 5547.143 0.0001441558
6841.74 7487.6769 5545.3669 0.0001461617
6893.44 7323.295 5543.5931 0.0001450653
6931.18 7178.9987 5541.8219 0.0001442756
7013.72 7051.6515 5540.0536 0.0001425775
7203.89 6938.76 5538.2886 0.0001388137
7528.4 6838.1195 5536.5272 0.0001328302
7877.56 6748.0694 5534.7697 0.0001269429
8294.92 6667.1731 5533.0164 0.0001205558
8595.19 6594.2325 5531.2676 0.0001163443
8714.36 6528.2395 5529.5238 0.0001147532
8583.88 6468.3414 5527.7851 0.0001164975
8150.24 6413.8127 5526.0519 0.0001226957
7711.9 6364.0338 5524.3244 0.0001296698
7188.79 6318.4709 5522.6031 0.0001391056
6712.18 6276.6684 5520.8881 0.0001489829
6413.2 6238.2273 5519.1798 0.0001559282
6160.96 6202.8026 5517.4784 0.0001623123
6010.98 6170.0931 5515.7843 0.0001663623
5944.49 6139.8354 5514.0977 0.0001682231
5837.64 6111.7983 5512.4188 0.0001713023
5794.65 6085.7783 5510.7481 0.000172573
5752.84 6061.5952 5509.0856 0.0001738271
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4921.8 5030.3831 4300.7564 0.0002031779
4926.36 5028.0121 4297.8398 0.0002029898
4908.04 5021.044 4294.8792 0.0002037473
4872.86 5009.8146 4291.8754 0.0002052181
4799.91 4995.1643 4288.8288 0.0002083371
4738.75 4978.2668 4285.7401 0.000211026
4662.35 4960.4307 4282.6099 0.0002144841
4587.76 4942.9072 4279.4388 0.0002179713
4524.37 4926.7726 4276.2276 0.0002210248
4455.28 4912.8724 4272.9768 0.0002244527
4402.94 4901.7811 4269.6872 0.0002271213
4344.85 4893.8161 4266.3594 0.0002301574
4309.31 4889.0384 4262.9942 0.000232056
4266.22 4887.2754 4259.5923 0.0002343996
4236.37 4888.1399 4256.1545 0.0002360512
4216.37 4891.0826 4252.6815 0.0002371707
4199.74 4895.4519 4249.1741 0.00023811
4199.62 4900.6033 4245.6331 0.0002381166
4194.93 4905.9588 4242.0594 0.0002383828
4197.01 4911.0812 4238.4537 0.0002382644
4204.27 4915.6793 4234.8169 0.0002378537
4214.75 4919.5527 4231.1498 0.000237262
4231.09 4922.5224 4227.4534 0.0002363459
4249.78 4924.3692 4223.7286 0.0002353066
4269.9 4924.7927 4219.9761 0.0002341973
4281.27 4923.4352 4216.1971 0.0002335757
4303.77 4919.8968 4212.3923 0.0002323539
4323.4 4913.774 4208.5627 0.0002312992
4336.5 4904.6643 4204.7094 0.0002306008
4360.16 4892.2185 4200.8333 0.0002293494
4381.65 4876.2011 4196.9354 0.0002282241
4398.45 4856.5893 4193.0167 0.0002273529
4419.75 4833.6407 4189.0782 0.0002262571
4439.96 4807.9257 4185.1209 0.0002252274
4480.82 4780.273 4181.146 0.000223173
4501.56 4751.664 4177.1545 0.0002221456
4544.92 4723.0874 4173.1474 0.000220026
4573.34 4695.4287 4169.1259 0.0002186584
4613.37 4669.4126 4165.091 0.0002167612
4666.04 4645.5618 4161.0439 0.0002143146
4709.99 4624.2122 4156.9857 0.0002123151
4763.53 4605.5373 4152.9176 0.0002099279
4808.65 4589.5848 4148.8406 0.0002079588
4878.97 4576.2918 4144.756 0.0002049614
4925.66 4565.5086 4140.665 0.0002030187
4994.74 4557.0225 4136.5687 0.0002002105
5043.85 4550.5548 4132.4683 0.0001982611
5100.94 4545.772 4128.365 0.0001960427
5149.96 4542.2959 4124.2601 0.0001941764
5185.75 4539.7175 4120.1548 0.0001928359
5215.37 4537.612 4116.0503 0.000191741
5223.38 4535.5767 4111.9478 0.0001914472
5231.27 4533.2706 4107.8487 0.0001911583
5201.56 4530.4543 4103.7542 0.0001922502
5184.77 4527.0187 4099.6655 0.0001928723
5165.44 4522.9899 4095.584 0.0001935943
5130.12 4518.5114 4091.5109 0.0001949275
5101.63 4513.8252 4087.4475 0.0001960158
5063.71 4509.2235 4083.3952 0.0001974834
5034.73 4505.0376 4079.3551 0.0001986206
4997.48 4501.6218 4075.3287 0.0002001012
4958.5 4499.3209 4071.3173 0.000201674
4919.62 4498.4694 4067.3222 0.0002032677
4881.12 4499.3708 4063.3446 0.0002048711
4834.56 4502.2614 4059.386 0.0002068441
4786.1 4507.3312 4055.4477 0.0002089381
4754.56 4514.6787 4051.5309 0.0002103245
4724.86 4524.328 4047.6371 0.0002116466
4704.88 4536.2204 4043.7676 0.0002125454
4704.38 4550.1791 4039.9237 0.0002125678
4701.35 4565.8792 4036.1067 0.0002127048
4714.09 4582.8591 4032.3181 0.0002121302
4740.27 4600.4476 4028.559 0.0002109586
4783.65 4617.8033 4024.831 0.0002090456
4825.57 4633.9908 4021.1352 0.0002072295
4888.38 4648.0354 4017.4731 0.0002045665
4961.61 4659.0731 4013.846 0.0002015475
5024.83 4666.4548 4010.2551 0.0001990113
5089.71 4669.7483 4006.7019 0.0001964749
5133 4668.9195 4003.1876 0.0001948182
5168.97 4664.024 3999.7135 0.0001934624
5185.44 4655.3035 3996.2809 0.0001928477
5211.91 4643.0783 3992.8912 0.0001918686
5243.89 4627.7433 3989.5456 0.0001906982
5271.05 4609.7272 3986.2453 0.0001897155
5306.16 4589.4668 3982.9918 0.0001884602
5303.87 4567.4115 3979.7861 0.0001885414
5272.4 4544.005 3976.6295 0.0001896669
5183.9 4519.6731 3973.5234 0.000192905
5079.52 4494.873 3970.4688 0.0001968687
4940.88 4470.0669 3967.467 0.0002023931
4788.99 4445.7235 3964.5192 0.0002088125
4655.09 4422.2975 3961.6265 0.0002148181
4529.86 4400.1759 3958.7902 0.0002207576
4429.81 4379.6579 3956.0112 0.0002257434
4337.93 4360.9597 3953.2909 0.0002305244
4268.73 4344.198 3950.6301 0.0002342618
4211.93 4329.4101 3948.0301 0.0002374207
4152.85 4316.5921 3945.4918 0.0002407986
4115.64 4305.6835 3943.0163 0.000242976
4080.5 4296.6082 3940.6046 0.0002450679
4054.17 4289.2718 3938.2577 0.0002466601
4029.7 4283.554 3935.9765 0.0002481576
4007.21 4279.3394 3933.762 0.0002495504
3995.55 4276.5208 3931.6149 0.0002502781
3984.5 4275.0111 3929.5363 0.0002509725
3983.16 4274.7824 3927.5269 0.0002510568
3979.98 4275.8698 3925.5876 0.0002512582
3990.73 4278.3714 3923.719 0.0002505809
3994.82 4282.4575 3921.922 0.0002503241
3997.27 4288.3404 3920.1971 0.0002501705
4004.86 4296.2608 3918.5452 0.0002496963
4009.65 4306.4712 3916.9667 0.0002493983
4011.27 4319.2198 3915.4623 0.0002492975
4019.65 4334.7403 3914.0325 0.000248778
4028.39 4353.2589 3912.6777 0.0002482381
4053.28 4374.9589 3911.3985 0.0002467144
4074.27 4399.993 3910.1952 0.0002454428
4120.05 4428.4593 3909.0682 0.0002427156
4162.26 4460.3501 3908.0178 0.0002402539
4228.62 4495.5426 3907.0442 0.0002364841
4295.19 4533.743 3906.1476 0.0002328186
4354.53 4574.4123 3905.3282 0.0002296456
4421.63 4616.7503 3904.586 0.0002261605
4468.06 4659.6029 3903.9211 0.0002238104
4500.89 4701.707 3903.3335 0.0002221781
4520.34 4741.4049 3902.8231 0.0002212221
4539.62 4777.0127 3902.3896 0.0002202828
4529.15 4806.9211 3902.0329 0.0002207917
4507.49 4829.8019 3901.7528 0.0002218532
4482.19 4844.7252 3901.5488 0.0002231056
4448.93 4851.2701 3901.4205 0.0002247731
4414.19 4849.5351 3901.3675 0.0002265419
4373.66 4840.0604 3901.3892 0.0002286418
4349.43 4823.734 3901.4849 0.0002299152
4325.32 4801.6719 3901.6539 0.0002311965
4297.91 4775.1161 3901.8954 0.0002326716
4286.88 4745.3258 3902.2085 0.0002332697
4261.43 4713.5225 3902.5924 0.0002346632
4264.47 4680.8532 3903.0458 0.0002344958
4259.26 4648.3353 3903.5678 0.0002347826
4257.78 4616.8596 3904.1569 0.0002348639
4266.93 4587.2448 3904.812 0.0002343608
4273.69 4559.8761 3905.5317 0.0002339896
4300.37 4535.5373 3906.3143 0.0002325382
4314.84 4514.2794 3907.1584 0.0002317586
4345.2 4496.156 3908.0621 0.0002301392
4377.65 4481.0789 3909.0237 0.0002284331
4411.98 4468.8537 3910.0412 0.0002266559
4453.32 4459.2227 3911.1126 0.0002245516
4488.35 4451.9083 3912.2359 0.0002227994
4525.84 4446.6308 3913.4086 0.0002209532
4540.52 4443.1166 3914.6285 0.000220239
4568.54 4441.0496 3915.8931 0.0002188882
4564.89 4440.0434 3917.1997 0.0002190631
4546.7 4439.5963 3918.5456 0.0002199399
4521.78 4439.0792 3919.928 0.0002211517
4473.86 4437.7716 3921.3438 0.0002235208
4432.47 4434.9362 3922.79 0.0002256078
4374.68 4429.8921 3924.2633 0.0002285879
4326.23 4422.2649 3925.7602 0.000231148
4274.5 4411.8635 3927.2773 0.0002339452
4230.9 4398.83 3928.8109 0.0002363561
4188.63 4383.558 3930.3572 0.000238741
4142.36 4366.6107 3931.9121 0.000241408
4107.62 4348.6153 3933.4716 0.0002434501
4068.94 4330.1748 3935.0313 0.0002457638
4048.78 4311.8261 3936.5869 0.0002469882
4019.46 4293.9881 3938.1337 0.0002487897
3989.85 4276.9802 3939.6669 0.0002506357
3975.66 4261.004 3941.1817 0.0002515308
3966.7 4246.152 3942.6728 0.0002520991
3958.72 4232.4363 3944.1351 0.0002526074
3951.8 4219.791 3945.5631 0.0002530496
3947.17 4208.0969 3946.951 0.0002533461
3954.17 4197.2154 3948.2932 0.0002528975
3945.17 4187.0088 3949.5835 0.0002534744
3951.96 4177.3253 3950.8158 0.0002530391
3942.7 4168.1661 3951.9837 0.0002536335
3948.03 4159.4601 3953.0805 0.0002532905
3934.06 4151.2166 3954.0995 0.0002541902
3938.84 4143.4652 3955.0335 0.0002538817
3934.48 4136.2398 3955.8755 0.0002541635
3923.66 4129.5787 3956.6179 0.0002548643
3919.58 4123.5076 3957.2532 0.000255129
3905.47 4118.0364 3957.7733 0.0002560516
3902.89 4113.1699 3958.1702 0.0002562205
3887.52 4108.9001 3958.4356 0.0002572341
3886.71 4105.2129 3958.5609 0.0002572877
3885.53 4102.0914 3958.5373 0.0002573653
3880.04 4099.5157 3958.3556 0.000257729
3886.39 4097.4653 3958.0067 0.0002573083
3888.81 4095.9186 3957.4809 0.0002571483
3891.61 4094.8471 3956.7685 0.0002569628
3893.03 4094.2232 3955.8593 0.0002568689
3901.71 4094.0048 3954.7431 0.0002562976
3913.08 4094.1324 3953.4091 0.0002555525
3907.05 4094.5296 3951.8466 0.0002559476
3925.42 4095.0825 3950.0443 0.0002547504
3927.85 4095.6422 3947.9909 0.0002545927
3943.67 4096.0116 3945.6745 0.0002535705
3951.37 4095.9479 3943.0832 0.000253077
3961.47 4095.1147 3940.2047 0.0002524316
3981.32 4093.3425 3937.0262 0.000251173
3985.65 4090.2976 3933.5349 0.0002509001
4003.93 4085.7693 3929.7175 0.0002497547
4012.88 4079.6398 3925.5604 0.0002491976
4037.67 4071.9054 3921.0499 0.0002476681
4044.05 4062.672 3916.1715 0.0002472772
4061.4 4052.1305 3910.9108 0.0002462206
4071.2 4040.5188 3905.2529 0.0002456283
4077.36 4028.079 3899.1825 0.0002452568
4092.38 4015.0351 3892.6841 0.0002443567
4079.73 4001.5637 3885.7417 0.0002451148
4097.46 3987.799 3878.339 0.0002440537
4085.61 3973.8291 3870.4594 0.0002447613
4093.34 3959.699 3862.0857 0.0002442994
4100.8 3945.4277 3853.2005 0.0002438548
4100.91 3931.0106 3843.7861 0.0002438487
4115.16 3916.4241 3833.8242 0.000243004
4116.21 3901.6376 3823.2963 0.0002429419
4139.54 3886.6131 3812.1833 0.0002415732
4135.9 3871.3066 3800.4659 0.0002417851
4160.28 3855.6754 3788.1241 0.0002403679
4170.81 3839.6728 3775.1378 0.0002397616
4174.37 3823.2548 3761.4863 0.0002395576
4191.79 3806.3778 3747.1484 0.0002385618
4186.61 3788.9975 3732.1026 0.0002388569
4193.94 3771.0724 3716.327 0
4190.63 0 0 0
4179.55 0 0 0
4176.85 0 0 0
4160.25 0 0 0
4157.33 0 0 0
4143.3 0 0 0
####################################################################### 
# 
# 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_CP2_CO2_overall
_database_code_depnum_ccdc_archive 'CCDC 2017635'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_pd_proc_info_datetime           2020-07-17T10:39
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_refine_ls_number_parameters     63
_refine_ls_goodness_of_fit_all   16.292

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs         0.18256
_refine_ls_matrix_type           full
# POINTERS TO PHASE AND HISTOGRAM BLOCKS
_pd_phase_block_id               
2020-07-17T10:39|CP2_CO2_final|phase_0|MarksSamuel
loop_
_pd_block_diffractogram_id
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_0
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_1
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_2
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_3
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_4
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_5
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_6
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_7
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_8
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_9
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_10
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_11
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_12
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_13
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_14
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_15
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_16
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_17
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_18
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_19
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_20
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_21
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_22
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_23
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_24
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_25

# GSAS-II edited template follows Phase_Template
#==============================================================================
# 5. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_chemical_name_systematic        
;
coordination pillared layer structure
;
_chemical_name_common            'coordination pillared layer structure'
_chemical_formula_moiety         'C11 H6 Cu N3 O4'

#==============================================================================

# 6. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?
#==============================================================================
# 7. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane

_pd_spec_size_equat              ? # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              ? # parallel to 
# scattering vector 
# in reflection

_pd_spec_mounting                'quartz capillary' # This field should be
# used to give details of the 
# container.

_pd_spec_mount_mode              transmission # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   cylinder # options are 'cylinder' 
# 'flat_sheet' or 'irregular'


_diffrn_radiation_wavelength     0.72768

#==============================================================================

# 8. Phase information from GSAS

# Information for histogram 13: 50 atm CO2 depres
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_13
# GSAS-II edited template follows Instrument_Template


# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.728(10)
_cell_length_b                   28.336(5)
_cell_length_c                   11.23(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.53(10)
_cell_angle_gamma                90
_cell_volume                     1488.1(14)
_cell_angle_dihedral             106.78(6)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.367(17) 0.1894(13) 0.581(5) 1.000 Uiso 0.004 4
O1 O 0.54(6) 0.1709(13) 0.751(10) 1.000 Uiso 0.015 4
O2 O 0.83(3) 0.1948(16) 0.914(11) 1.000 Uiso 0.015 4
O3 O 1.168(28) 0.289(7) 0.968(12) 1.000 Uiso 0.015 4
O4 O 0.74(4) 0.306(7) 1.031(9) 1.000 Uiso 0.015 4
N1 N 0.48(4) 0.2532(11) 0.652(5) 1.000 Uiso 0.015 4
N2 N 0.69(3) 0.3352(17) 0.763(13) 1.000 Uiso 0.015 4
N3 N 0.259(7) 0.1205(10) 0.5417(23) 1.000 Uiso 0.015 4
C1 C 0.680(26) 0.2008(12) 0.816(9) 1.000 Uiso 0.015 4
C2 C 0.65(4) 0.2510(12) 0.761(7) 1.000 Uiso 0.015 4
C3 C 0.415(29) 0.2959(15) 0.597(5) 1.000 Uiso 0.015 4
C4 C 0.51(3) 0.3370(23) 0.657(10) 1.000 Uiso 0.015 4
C5 C 0.745(20) 0.2923(16) 0.822(8) 1.000 Uiso 0.015 4
C6 C 0.889(27) 0.2925(26) 0.953(8) 1.000 Uiso 0.015 4
C7 C 0.087(5) 0.1009(9) 0.6251(31) 1.000 Uiso 0.015 4
C8 C 0.300(13) 0.0957(12) 0.4335(19) 1.000 Uiso 0.015 4
C9 C 0.190(21) 0.0484(17) 0.4154(26) 1.000 Uiso 0.015 4
C10 C -0.0258(20) 0.0537(8) 0.6064(31) 1.000 Uiso 0.015 4
C11 C 0.035(10) 0.0272(11) 0.5048(17) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.11935
_pd_proc_ls_prof_wR_factor       0.17898
_gsas_proc_ls_prof_R_B_factor    0.20446
_gsas_proc_ls_prof_wR_B_factor   0.28626
_pd_proc_ls_prof_wR_expected     0.01041
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    9187.513, -18848.781, -31544.263, 239218.916, 69985.944, 
    -1.291254510e6, -5965.554, 3.510540048e6, -137446.520, -5.056967585e6, 
    141636.105, 3.675002761e6, -38559.853, -1.061113861e6, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 

_diffrn_ambient_temperature  300
_diffrn_ambient_pressure  100

# STRUCTURE FACTOR TABLE
loop_
   _refln_index_h
   _refln_index_k
   _refln_index_l
   _refln_F_squared_meas
   _refln_F_squared_calc
   _refln_phase_calc
   _refln_d_spacing
   _gsas_i100_meas
  0    2    0    62598.4933 62705.4666 180.0   14.16800 100.00 
  0    1    1    15378.2166 23349.9916 -180.0  10.34196 26.18  
  0    2    1    5140.3326  1572.3318  0.0     8.74173  6.25   
  0    3    1    25215.4014 6982.2422  -0.0    7.19571  20.76  
  0    4    0    5845.2540  1896.0371  0.0     7.08400  2.33   
  0    4    1    1965.8962  1332.0170  -180.0  5.97281  1.11   
  0    0    2    24402.6849 10290.2826 -0.0    5.55412  5.98   
  0    1    2    18394.3225 7950.3243  180.0   5.45041  8.67   
  0    2    2    10.7847    13.8935    180.0   5.17098  0.00   
  0    5    1    16826.4975 5706.1761  -180.0  5.04818  6.80   
  0    3    2    38.9959    74.6816    -0.0    4.78772  0.01   
  1    0    0    24501.3674 9042.0830  180.0   4.67549  4.24   
  0    6    0    15176.8288 8861.5475  0.0     4.72267  2.68   
  1    1    0    1352.0737  220.3739   180.0   4.61311  0.46   
  1    2    0    51282.9616 21439.6079 -0.0    4.43997  16.01  
  1    1    -1   4200.4395  1400.8052  180.0   4.49994  1.35   
  0    4    2    571.4608   265.5388   0.0     4.37087  0.17   
  0    6    1    2646.2148  980.0978   -0.0    4.34618  0.79   
  1    2    -1   25255.4795 8599.7518  0.0     4.33880  7.53   
  1    3    0    8091.9531  4977.7245  -180.0  4.19022  2.25   
  1    1    1    1436.2723  873.4363   180.0   4.05534  0.37   
  1    3    -1   87.7830    45.2310    -180.0  4.10486  0.02   
  1    2    1    22177.6040 9311.9833  -0.0    3.93621  5.43   
  0    5    2    3821.6324  1371.6011  0.0     3.96673  0.95   
  1    4    0    352.4230   143.8672   0.0     3.90219  0.08   
  1    3    1    22367.7051 8733.9256  -180.0  3.75904  4.99   
  1    4    -1   11210.7170 6518.1401  -180.0  3.83298  2.60   
  1    0    -2   61522.7047 28345.9913 -0.0    3.87085  7.28   
  0    7    1    15308.0192 7599.5664  -0.0    3.80333  3.50   
  1    1    -2   73842.4721 42912.1481 180.0   3.83523  17.16  
  1    2    -2   47196.2755 15350.1526 180.0   3.73400  10.39  
  0    1    3    9117.7281  1137.1915  180.0   3.67153  1.94   
  1    5    0    53.1708    10.5208    180.0   3.60653  0.01   
  1    4    1    1624.3828  486.6941   0.0     3.54691  0.32   
  0    6    2    640.5256   156.3272   -0.0    3.59785  0.13   
  0    2    3    16055.9514 5284.2973  0.0     3.58243  3.25   
  1    5    -1   146.4622   44.9502    -0.0    3.55167  0.03   
  0    8    0    121542.2092 36474.0370 180.0   3.54200  12.03  
  1    3    -2   29974.5705 9949.1062  -0.0    3.58174  6.07   
  0    3    3    2434.8850  3734.5408  -0.0    3.44732  0.46   
  1    0    2    2734.1768  1399.2311  180.0   3.34107  0.24   
  1    1    2    17.1359    7.6745     0.0     3.31808  0.00   
  1    5    1    2565.8282  1168.7947  -0.0    3.32051  0.45   
  0    8    1    81.3067    58.5318    180.0   3.37460  0.01   
  1    4    -2   1026.4958  1121.8737  -0.0    3.39682  0.19   
  1    6    0    10265.3679 4744.7137  -180.0  3.32262  1.78   
  1    2    2    34679.7713 8023.1049  -0.0    3.25187  5.77   
  1    6    -1   12025.7065 3704.1280  -0.0    3.27958  2.04   
  0    4    3    27484.8504 8712.1622  -180.0  3.28152  4.66   
  0    7    2    5053.0912  1380.1562  -180.0  3.27134  0.85   
  1    3    2    14775.8139 6715.1211  -180.0  3.14982  2.31   
  1    5    -2   3805.0215  1085.5873  0.0     3.19640  0.61   
  1    6    1    12.5889    12.5024    180.0   3.09498  0.00   
  0    5    3    4949.7367  4773.1113  180.0   3.09977  0.75   
  1    4    2    889.8452   507.7449   0.0     3.02184  0.13   
  1    7    0    255.8740   222.3842   -0.0    3.06035  0.04   
  1    1    -3   511.7200   408.0084   -0.0    3.11898  0.08   
  0    9    1    372.5390   228.3110   -180.0  3.02912  0.05   
  1    7    -1   260.9990   155.9899   180.0   3.02662  0.04   
  1    2    -3   146.2058   130.2343   -0.0    3.06380  0.02   
  0    8    2    13481.6415 5854.6292  180.0   2.98641  1.89   
  1    6    -2   8473.6077  3796.5561  0.0     2.99374  1.19   
  1    5    2    363.2804   189.0729   -180.0  2.87813  0.05   
  1    3    -3   159.1303   65.8054    0.0     2.97800  0.02   
  1    7    1    464.6727   238.0234   0.0     2.87972  0.06   
  0    6    3    2814.4098  2368.9031  -0.0    2.91391  0.37   
  1    8    0    2896.8968  1766.0065  0.0     2.82331  0.36   
  0    10   0    36319.6994 19331.9677 -0.0    2.83360  2.29   
  1    4    -3   3584.8079  2138.2411  180.0   2.86915  0.46   
  1    8    -1   209.5108   184.7499   180.0   2.79676  0.03   
  1    7    -2   7700.0969  6725.4489  -180.0  2.79764  0.94   
  1    6    2    1646.5981  2068.3317  -180.0  2.72752  0.19   
  0    0    4    485.1606   543.6158   -180.0  2.77706  0.03   
  1    1    3    34.4818    22.3723    0.0     2.70111  0.00   
  0    1    4    4909.9634  5695.5481  180.0   2.76382  0.59   
  0    10   1    2165.9190  2100.5698  -180.0  2.74568  0.26   
  0    9    2    726.2170   753.5350   0.0     2.73898  0.09   
  0    7    3    324.8215   382.1701   -0.0    2.73216  0.04   
  1    2    3    19.0735    27.3566    -0.0    2.66503  0.00   
  0    2    4    16.5251    21.0141    -180.0  2.72520  0.00   
  1    8    1    562.8089   630.1330   180.0   2.67962  0.06   
  1    5    -3   1436.8201  1395.2276  180.0   2.74528  0.17   
  1    3    3    6002.6439  3564.8414  -180.0  2.60798  0.64   
  0    3    4    1003.0949  1425.9792  -0.0    2.66429  0.11   
  1    9    0    920.4117   515.9017   -0.0    2.61153  0.10   
  1    7    2    1746.2279  2120.9471  -0.0    2.57675  0.18   
  1    8    -2   4359.7834  2394.9095  180.0   2.61311  0.47   
  1    9    -1   183.3737   162.7512   -180.0  2.59047  0.02   
  1    4    3    6644.2509  3733.8085  0.0     2.53394  0.67   
  1    6    -3   1520.7304  830.2835   -0.0    2.61367  0.16   
  0    4    4    3.5099     3.5459     0.0     2.58549  0.00   
  0    8    3    43.5370    45.9298    0.0     2.55951  0.00   
  0    10   2    27233.6966 15275.3659 -0.0    2.52409  2.71   
  1    9    1    907.7543   793.5821   -180.0  2.49656  0.09   
  0    11   1    3411.3069  2147.4097  -180.0  2.50941  0.34   
  1    0    -4   1603.6551  1727.4753  0.0     2.56016  0.08   
  1    1    -4   659.9128   498.9209   180.0   2.54978  0.07   
  1    5    3    38.4387    24.4612    -0.0    2.44740  0.00   
  0    5    4    2483.4002  2370.6774  0.0     2.49375  0.24   
  1    2    -4   6064.1819  3482.0732  180.0   2.51936  0.60   
  1    8    2    8077.7024  5248.3466  0.0     2.43042  0.74   
  1    7    -3   56.9903    66.0744    -180.0  2.48011  0.01   
  1    10   0    269.5742   171.3099   180.0   2.42330  0.02   
  1    9    -2   5518.3758  3597.8750  -0.0    2.44251  0.51   
  1    3    -4   991.2192   879.2968   -0.0    2.47100  0.09   
  1    10   -1   2521.1899  1693.9445  -180.0  2.40644  0.23   
  0    9    3    392.8327   339.3225   -180.0  2.39857  0.04   
  1    6    3    2282.3915  2040.0627  180.0   2.35277  0.20   
  0    6    4    549.6568   564.2658   -0.0    2.39386  0.05   
  2    0    0    1227.1550  1489.6773  180.0   2.33774  0.05   
  2    1    0    3381.5789  4424.7969  -0.0    2.32983  0.29   
  2    1    -1   1234.5722  1138.4527  -0.0    2.35109  0.11   
  0    12   0    5071.8693  4297.0065  180.0   2.36133  0.22   
  1    4    -4   351.0526   229.4073   -0.0    2.40775  0.03   
  1    10   1    167.1090   218.3280   -0.0    2.33060  0.01   
  2    2    0    1610.1452  1355.7256  0.0     2.30656  0.13   
  2    2    -1   2267.9383  2946.0998  -180.0  2.32719  0.19   
  0    11   2    19.7392    24.2825    0.0     2.33689  0.00   
  1    8    -3   170.8276   165.2087   180.0   2.34883  0.01   
  1    9    2    1393.7481  1062.0264  180.0   2.29136  0.11   
  0    12   1    6845.2005  6020.5242  -0.0    2.30972  0.57   
  2    3    0    2601.3145  1664.5586  180.0   2.26927  0.21   
  2    3    -1   9152.1881  6802.2449  180.0   2.28891  0.74   
  1    5    -4   47.1439    60.6738    0.0     2.33314  0.00   
  1    7    3    228.7546   119.8653   0.0     2.25393  0.02   
  1    0    4    36.1756    18.6341    180.0   2.24588  0.00   
  0    7    4    8646.1592  6498.8027  -180.0  2.28998  0.70   
  1    1    4    25509.3882 15100.5425 -0.0    2.23886  1.98   
  1    10   -2   2333.5750  1689.1108  -0.0    2.28644  0.19   
  2    0    -2   23556.8811 15960.4974 -180.0  2.27889  0.95   
  1    11   0    4678.9674  2524.6536  180.0   2.25622  0.37   
  2    1    1    10.2356    15.5170    -0.0    2.21538  0.00   
  2    1    -2   30041.5533 19537.7538 -0.0    2.27156  2.41   
  1    2    4    4.0062     5.5380     -180.0  2.21819  0.00   
  2    4    0    45.4412    58.3989    -0.0    2.21999  0.00   
  2    4    -1   3490.2072  2096.6425  0.0     2.23836  0.27   
  0    10   3    7736.2838  3939.5603  -180.0  2.25028  0.61   
  2    2    1    246.8904   327.4334   -180.0  2.19534  0.02   
  2    2    -2   15833.7532 8054.8245  -0.0    2.24997  1.24   
  1    11   -1   4394.7468  2374.2907  0.0     2.24260  0.34   
  1    3    4    3069.7220  3154.4003  180.0   2.18496  0.23   
  1    6    -4   7875.6370  4018.0610  0.0     2.25072  0.62   
  2    3    1    553.7514   542.6992   180.0   2.16312  0.04   
  2    3    -2   910.7571   1382.8509  180.0   2.21532  0.07   
  0    1    5    483.5632   743.4471   0.0     2.21485  0.04   
  1    9    -3   173.4998   198.1547   180.0   2.22260  0.01   
  1    11   1    9180.7941  8949.7210  0.0     2.18084  0.68   
  2    5    0    829.1229   810.8028   -180.0  2.16110  0.06   
  2    5    -1   3601.2217  3441.8772  -0.0    2.17804  0.26   
  1    10   2    14978.9851 14645.6551 180.0   2.16104  1.08   
  1    8    3    23.9953    21.4715    -0.0    2.15403  0.00   
  0    2    5    1588.6175  2072.6404  0.0     2.19483  0.12   
  0    8    4    1346.7718  1394.5790  0.0     2.18543  0.10   
  0    12   2    12990.7024 12351.7010 180.0   2.17309  0.95   
  1    4    4    2950.9408  2010.5656  0.0     2.14087  0.21   
  2    4    1    2668.0639  4738.7755  0.0     2.12031  0.19   
  2    4    -2   26.2896    25.2915    180.0   2.16940  0.00   
  0    3    5    598.1784   586.2897   -180.0  2.16263  0.04   
  0    13   1    19489.9646 13560.2579 -0.0    2.13890  1.38   
  1    11   -2   1617.5532  1129.8219  180.0   2.14453  0.12   
  1    7    -4   1129.0826  1105.9298  180.0   2.16374  0.08   
  2    6    0    21.5891    43.6641    180.0   2.09511  0.00   
  2    6    -1   405.0791   866.5070   180.0   2.11053  0.03   
  1    5    4    412.5237   937.7167   -180.0  2.08791  0.03   
  1    12   0    2293.5204  4841.2004  -180.0  2.10777  0.16   
  0    11   3    12.9930    27.2041    -180.0  2.11460  0.00   
  2    5    1    823.3244   1175.7701  -180.0  2.06882  0.05   
  0    4    5    3573.7414  6474.1821  180.0   2.11984  0.25   
  2    5    -2   1.1225     2.3581     -180.0  2.11435  0.00   
  2    0    2    2324.0287  1289.8881  0.0     2.04876  0.08   
  1    12   -1   4933.1200  9858.7233  -0.0    2.09665  0.33   
  2    1    2    1829.8710  994.9391   -0.0    2.04343  0.12   
  2    1    -3   746.4959   1442.4846  0.0     2.11810  0.05   
  1    1    -5   385.3823   471.4004   -180.0  2.12698  0.03   
  1    10   -3   51.3831    104.3342   -0.0    2.10308  0.00   
  1    9    3    322.5707   211.9295   -180.0  2.05544  0.02   
  2    2    2    1355.7925  835.6677   180.0   2.02767  0.09   
  2    2    -3   487.2405   973.4255   0.0     2.10057  0.03   
  0    9    4    2534.4826  6002.0734  -0.0    2.08267  0.17   
  1    2    -5   1.1447     2.4376     -180.0  2.10923  0.00   
  1    12   1    2024.7255  1101.1493  0.0     2.04592  0.13   
  1    11   2    86.3683    47.6598    -0.0    2.04004  0.01   
  0    5    5    20.4927    28.4780    -0.0    2.06839  0.00   
  1    6    4    1955.2362  1194.8269  -180.0  2.02822  0.12   
  2    3    2    676.9003   863.6600   180.0   2.00220  0.04   
  2    3    -3   4841.2210  8467.6479  -180.0  2.07229  0.32   
  2    7    0    7357.4937  4850.1846  0.0     2.02441  0.46   
  2    7    -1   1125.3326  627.6509   180.0   2.03831  0.07   
  2    6    1    386.8251   424.0244   180.0   2.01071  0.02   
  2    6    -2   4971.3453  2958.5175  -180.0  2.05243  0.32   
  1    8    -4   517.6937   1025.7045  -180.0  2.07490  0.03   
  1    3    -5   2110.8525  4912.8169  0.0     2.08061  0.14   
  0    13   2    3547.3597  2142.7209  -180.0  2.02904  0.23   
  0    14   0    13099.0463 8727.0916  -180.0  2.02400  0.41   
  2    4    2    1740.6784  2769.6104  -0.0    1.96810  0.10   
  2    4    -3   12540.5646 7178.6137  -180.0  2.03455  0.80   
  1    12   -2   48.9998    43.9729    180.0   2.01585  0.00   
  1    4    -5   10.4300    5.6885     0.0     2.04242  0.00   
  0    6    5    426.0006   473.0097   -0.0    2.01032  0.03   
  0    14   1    2886.1921  4051.9763  180.0   1.99122  0.18   
  0    12   3    6791.9041  9576.2338  0.0     1.99094  0.41   
  1    7    4    4807.9701  8812.2036  0.0     1.96387  0.29   
  1    13   0    49.9567    74.9553    -180.0  1.97556  0.00   
  2    7    1    3.1911     9.4764     -180.0  1.94797  0.00   
  1    10   3    582.2924   1285.7315  0.0     1.95981  0.03   
  2    7    -2   1712.7263  2589.2119  0.0     1.98583  0.10   
  0    10   4    493.1409   757.7861   180.0   1.98337  0.03   
  1    11   -3   752.3426   1058.6634  180.0   1.99107  0.05   
  2    8    0    385.2049   1133.5994  0.0     1.95110  0.02   
  2    8    -1   118.0267   219.4314   -180.0  1.96354  0.01   
  2    5    2    4389.6385  3571.6652  -180.0  1.92672  0.25   
  2    5    -3   5145.3720  7480.2936  -0.0    1.98894  0.31   
  1    13   -1   774.5197   1292.6880  -180.0  1.96639  0.05   
  1    9    -4   2268.7295  3411.6987  -0.0    1.98634  0.14   
  1    5    -5   4229.8049  5571.7619  180.0   1.99629  0.26   
_reflns_number_total  215
_reflns_limit_h_min  1
_reflns_limit_h_max  1
_reflns_limit_k_min  5
_reflns_limit_k_max  5
_reflns_limit_l_min  -5
_reflns_limit_l_max  -5
_reflns_d_resolution_low    14.168
_reflns_d_resolution_high   1.927

# POWDER DATA TABLE
_pd_meas_2theta_range_min  1.00000
_pd_meas_2theta_range_max  21.99160
_pd_meas_2theta_range_inc  0.00792
_pd_proc_2theta_range_min  0.99926
_pd_proc_2theta_range_max  21.99086
_pd_proc_2theta_range_inc  0.00792
_pd_proc_number_of_points  2500

loop_
   _pd_meas_intensity_total
   _pd_calc_intensity_total
   _pd_proc_intensity_bkg_calc
   _pd_proc_ls_weight
  10806.2      10737.7326   10716.3873  0.0000925392 
  10635        10657.8217   10636.3042  0.0000940294 
  10444.6      10579.7344   10558.0424  0.0000957429 
  10447.1      10503.4324   10481.5637  0.0000957204 
  10300.9      10428.8782   10406.8306  0.0000970796 
  10068        10356.0347   10333.806   0.0000993254 
  10486        10284.8659   10262.4536  0.0000953656 
  10046.7      10215.3359   10192.7379  0.0000995356 
  9982.5       10147.4098   10124.6236  0.0001001752 
  10131.1      10081.0532   10058.0764  0.0000987067 
  9743.09      10016.2323   9993.0623   0.0001026368 
  10012.5      9952.9138    9929.5483   0.0000998741 
  9959.35      9891.0652    9867.5015   0.000100408 
  9700.02      9830.6543    9806.8899   0.0001030925 
  9753.36      9771.6498    9747.6819   0.0001025288 
  9603.53      9714.0207    9689.8467   0.0001041284 
  9570.35      9657.7367    9633.3538   0.0001044893 
  9752.11      9602.7679    9578.1733   0.0001025419 
  9381.82      9549.085     9524.276    0.0001065891 
  9519.55      9496.6595    9471.633    0.0001050469 
  9520.98      9445.4629    9420.2161   0.0001050312 
  9289.62      9395.4677    9369.9975   0.000107647 
  9331.28      9346.6773    9320.95     0.0001071665 
  9359.52      9299.0038    9273.0469   0.0001068431 
  9109.95      9252.4516    9226.2619   0.0001097702 
  9299.86      9206.995     9180.5692   0.0001075285 
  9020.69      9162.6088    9135.9436   0.0001108563 
  9093.35      9119.2682    9092.3603   0.0001099704 
  9120.23      9076.949     9049.7949   0.0001096463 
  9018.54      9035.6273    9008.2236   0.0001108827 
  8957.87      8995.2798    8967.6228   0.0001116337 
  9008.33      8955.8836    8927.9697   0.0001110084 
  8844.75      8917.4162    8889.2417   0.0001130615 
  8899.08      8879.8555    8851.4167   0.0001123713 
  8779.19      8843.18      8814.473    0.0001139056 
  8758.08      8807.3685    8778.3893   0.0001141803 
  8829.65      8772.4002    8743.1448   0.0001132548 
  8701.64      8738.2546    8708.7191   0.0001149208 
  8720.01      8704.912     8675.092    0.0001146788 
  8727.59      8672.3526    8642.244    0.0001145791 
  8594.51      8640.5574    8610.1557   0.0001163533 
  8625.35      8609.5075    8578.8084   0.0001159375 
  8629.31      8579.1845    8548.1835   0.0001158841 
  8520.5       8549.5705    8518.2628   0.0001173639 
  8557.73      8520.6476    8489.0287   0.0001168534 
  8475.16      8492.3987    8460.4636   0.000117992 
  8439.07      8464.8068    8432.5506   0.0001184965 
  8476.33      8437.8552    8405.273    0.0001179756 
  8394.8       8411.5278    8378.6144   0.0001191215 
  8342.83      8385.8085    8352.5587   0.0001198634 
  8484.02      8360.6819    8327.0904   0.0001178688 
  8284.11      8336.1328    8302.1939   0.000120713 
  8331.86      8312.146     8277.8544   0.0001200213 
  8285.6       8288.7072    8254.057    0.0001206912 
  8235.34      8265.802     8230.7874   0.0001214278 
  8278.02      8244.0852    8208.6001   0.0001208019 
  8249.47      8222.2089    8186.3471   0.0001212199 
  8116.69      8200.8253    8164.5806   0.0001232029 
  8237.95      8179.9213    8143.2872   0.0001213896 
  8069.87      8159.484     8122.454    0.0001239179 
  8159.04      8139.501     8102.0685   0.0001225635 
  8107.22      8119.96      8082.1182   0.0001233468 
  8096.99      8100.8492    8062.591    0.0001235026 
  8112.2       8082.1568    8043.4752   0.0001232713 
  8029.46      8064.0198    8024.7591   0.0001245412 
  7964.07      8046.1309    8006.4315   0.000125564 
  8102.81      8028.6271    7988.4813   0.000123414 
  7972.76      8011.4977    7970.8977   0.0001254271 
  8006.01      7994.7325    7953.6703   0.0001249062 
  8027.43      7978.3213    7936.7886   0.0001245729 
  7863.97      7962.2543    7920.2426   0.000127162 
  7908.53      7946.5218    7904.0226   0.0001264458 
  7929.57      7931.1144    7888.1188   0.0001261101 
  7869.49      7916.0231    7872.5219   0.0001270729 
  7873.07      7901.2388    7857.2229   0.0001270153 
  7894.81      7886.7529    7842.2126   0.0001266653 
  7753.47      7872.5569    7827.4825   0.0001289745 
  7872.48      7858.6425    7813.0241   0.0001270248 
  7760.95      7845.0018    7798.8289   0.0001288504 
  7784.35      7831.6268    7784.889    0.0001284628 
  7797.4       7818.51      7771.1964   0.0001282478 
  7732.37      7805.6439    7757.7434   0.0001293264 
  7721.12      7793.0214    7744.5226   0.0001295149 
  7736.32      7780.6354    7731.5266   0.0001292603 
  7665.44      7768.479     7718.7482   0.0001304557 
  7760.73      7756.5458    7706.1806   0.0001288539 
  7661.33      7744.8292    7693.817    0.0001305257 
  7640.34      7733.3229    7681.6507   0.000130884 
  7692.25      7722.021     7669.6754   0.0001300009 
  7583.3       7710.9176    7657.8847   0.0001318688 
  7638.92      7700.0071    7646.2727   0.0001309086 
  7644.88      7689.2836    7634.8334   0.0001308065 
  7551.37      7678.7419    7623.5609   0.0001324264 
  7598.81      7668.377     7612.4498   0.0001315994 
  7602.18      7658.1837    7601.4946   0.0001315412 
  7494.6       7648.1572    7590.6899   0.0001334293 
  7631.11      7638.2929    7580.0306   0.0001310426 
  7537.06      7628.5862    7569.5116   0.0001326779 
  7527.51      7619.0327    7559.1282   0.0001328461 
  7532.9       7609.6284    7548.8756   0.0001327509 
  7482.65      7600.369     7538.7492   0.0001336425 
  7480.11      7591.2508    7528.7445   0.000133688 
  7539.73      7582.3592    7518.8573   0.0001326308 
  7442.29      7573.5124    7509.0832   0.0001343673 
  7466         7564.7961    7499.4183   0.0001339406 
  7457.17      7556.2069    7489.8586   0.0001340992 
  7422.21      7547.7416    7480.4002   0.0001347306 
  7477.82      7539.3973    7471.0395   0.0001337288 
  7393.53      7531.1712    7461.7728   0.0001352535 
  7372.89      7523.0604    7452.5967   0.0001356321 
  7429.62      7515.0626    7443.5078   0.0001345962 
  7337.14      7507.1752    7434.5028   0.0001362929 
  7376.52      7499.3959    7425.5785   0.0001355655 
  7397.63      7491.7227    7416.732    0.0001351784 
  7296.28      7484.1536    7407.9603   0.0001370564 
  7375.93      7476.6866    7399.2604   0.0001355762 
  7311.66      7469.3202    7390.6298   0.000136768 
  7314.83      7462.0526    7382.0656   0.0001367085 
  7352.04      7454.8825    7373.5654   0.0001360168 
  7275.68      7447.8086    7365.1266   0.0001374442 
  7305         7440.8298    7356.7469   0.0001368925 
  7298.44      7433.945     7348.4239   0.0001370156 
  7208.1       7427.1534    7340.1555   0.0001387329 
  7286.36      7420.4542    7331.9395   0.0001372427 
  7286.2       7413.847     7323.7739   0.0001372456 
  7237.57      7407.3312    7315.6567   0.000138168 
  7236.55      7400.9066    7307.586    0.0001381874 
  7234.93      7394.5731    7299.56     0.0001382183 
  7206.9       7388.3308    7291.5769   0.0001387558 
  7243.11      7382.1798    7283.635    0.0001380621 
  7190.04      7376.1216    7275.7328   0.0001390813 
  7187.67      7370.1546    7267.8688   0.0001391272 
  7230.93      7364.2805    7260.0414   0.0001382947 
  7174.83      7358.5002    7252.2492   0.000139376 
  7200.29      7352.8148    7244.4909   0.0001388834 
  7208.35      7347.2255    7236.7652   0.000138728 
  7158.53      7341.7338    7229.071    0.0001396935 
  7165.05      7336.3414    7221.407    0.0001395664 
  7153.46      7331.1092    7213.7721   0.0001397923 
  7114.74      7325.921     7206.1653   0.0001405533 
  7174.53      7320.8382    7198.5856   0.0001393819 
  7096.01      7315.8634    7191.032    0.0001409243 
  7121.23      7310.9992    7183.5037   0.0001404251 
  7147.25      7306.3077    7175.9998   0.000139914 
  7065.01      7301.6745    7168.5195   0.0001415427 
  7131.7       7297.1619    7161.0621   0.000140219 
  7121.32      7292.7737    7153.6269   0.0001404235 
  7071.8       7288.5142    7146.2132   0.0001414067 
  7126.11      7284.3879    7138.8204   0.000140329 
  7051.94      7280.3997    7131.4479   0.0001418051 
  7083.88      7276.5549    7124.0953   0.0001411655 
  7064.86      7272.862     7116.7619   0.0001415457 
  7066.36      7269.3215    7109.4474   0.0001415157 
  7068.22      7265.9427    7102.1513   0.0001414784 
  7070.23      7262.7327    7094.8733   0.000141438 
  7035.51      7259.699     7087.613    0.0001421359 
  7073.03      7256.8497    7080.3701   0.0001413822 
  7031.55      7254.1937    7073.1443   0.0001422163 
  7055.21      7251.7403    7065.9353   0.0001417392 
  7037.75      7249.4998    7058.7431   0.0001420909 
  7047.96      7247.4827    7051.5672   0.0001418851 
  7035.66      7245.701     7044.4077   0.0001421332 
  7065.47      7244.167     7037.2643   0.0001415336 
  7007.04      7242.8943    7030.137    0.0001427138 
  7053.95      7241.8975    7023.0256   0.0001417645 
  7046.49      7241.209     7015.9302   0.0001419145 
  7018.77      7240.8124    7008.8506   0.0001424751 
  7059.35      7240.7427    7001.7869   0.0001416562 
  7037.26      7241.0198    6994.7391   0.0001421007 
  7048.96      7241.6647    6987.7071   0.0001418648 
  7050.52      7242.701     6980.6912   0.0001418334 
  7017.93      7244.1537    6973.6912   0.0001424921 
  7041.87      7246.0499    6966.7073   0.0001420076 
  7074.49      7248.6667    6959.7397   0.0001413529 
  7000.27      7251.5424    6952.7884   0.0001428517 
  7074.83      7257.8102    6948.7047   0.0001413462 
  7027.33      7261.8217    6941.8024   0.0001423015 
  7036.34      7266.4544    6934.9169   0.0001421193 
  7023.83      7271.7544    6928.0486   0.0001423724 
  7073.66      7277.7718    6921.1976   0.0001413697 
  7063.31      7284.562     6914.3641   0.0001415767 
  7079.3       7292.1858    6907.5483   0.0001412568 
  7035.87      7300.7133    6900.7505   0.0001421288 
  7075.51      7310.213     6893.971    0.0001413327 
  7077.07      7320.7692    6887.2098   0.0001413015 
  7072.46      7332.4731    6880.4674   0.0001413936 
  7123.24      7345.4367    6873.744    0.0001403855 
  7113.59      7359.8444    6867.0398   0.000140576 
  7116.76      7375.645     6860.3552   0.0001405134 
  7131.55      7393.0732    6853.6905   0.000140222 
  7136.38      7412.2862    6847.0459   0.0001401271 
  7161.17      7433.4619    6840.4217   0.000139642 
  7229.64      7456.8004    6833.8183   0.0001383194 
  7145.97      7482.5285    6827.236    0.0001399391 
  7212.6       7510.9046    6820.6751   0.000138646 
  7246.46      7542.2193    6814.1359   0.0001379986 
  7222.94      7576.8089    6807.6187   0.0001384477 
  7279.75      7615.0576    6801.1239   0.0001373672 
  7309.55      7657.4077    6794.6519   0.0001368073 
  7310.51      7704.371     6788.2029   0.0001367894 
  7388.31      7756.5408    6781.7772   0.0001353489 
  7384.11      7814.613     6775.3753   0.0001354261 
  7461.52      7879.3942    6768.9974   0.0001340209 
  7529.99      7951.8436    6762.644    0.0001328023 
  7530.04      8033.093     6756.3153   0.0001328014 
  7589.87      8124.4924    6750.0116   0.0001317547 
  7641.25      8227.6586    6743.7334   0.0001308688 
  7709.28      8344.5426    6737.481    0.0001297138 
  7785.46      8477.5652    6731.2546   0.0001284447 
  7876.09      8629.5298    6725.0547   0.0001269667 
  7960.89      8804.0762    6718.8815   0.0001256142 
  8095.94      9005.6543    6712.7354   0.0001235185 
  8204.17      9239.8821    6706.6168   0.0001218892 
  8400.02      9513.8887    6700.5259   0.0001190474 
  8611.66      9836.849     6694.4631   0.0001161217 
  8867.38      10220.7574   6688.4287   0.000112773 
  9129.83      10681.7012   6682.423    0.0001095309 
  9549.27      11242.2818   6676.4464   0.00010472 
  10040.4      11936.8584   6670.4991   0.0000995972 
  10765.2      12823.5883   6664.5815   0.0000928928 
  11720        14010.6709   6658.6938   0.0000853242 
  13132        15708.2037   6652.8363   0.0000761498 
  15323.7      18312.9892   6647.0094   0.0000652583 
  19129        22514.8368   6641.2134   0.0000522764 
  24492        29368.7256   6635.4485   0.0000408298 
  35458.7      40223.957    6629.7149   0.0000282018 
  51823.4      56380.9688   6624.013    0.0000192962 
  76709.8      78397.7949   6618.3431   0.0000130362 
  109616       105070.9748  6612.7053   0.0000091228 
  148241       132428.8766  6607.1      0.0000067458 
  174468       153737.9611  6601.5274   0.0000057317 
  182798       161313.823   6595.9878   0.0000054705 
  167167       150911.322   6590.4813   0.000005982 
  136734       126791.873   6585.0082   0.0000073135 
  98710.6      98102.9451   6579.5688   0.0000101307 
  69737.1      71776.6288   6574.1632   0.0000143396 
  46643.8      50978.116    6568.7917   0.000021439 
  32290.6      36243.6672   6563.4544   0.0000309687 
  23593.8      26653.8473   6558.1517   0.0000423839 
  18136.7      20754.9821   6552.8835   0.0000551365 
  14761.9      17186.3584   6547.6502   0.0000677426 
  12824.7      14959.9593   6542.452    0.0000779748 
  11339.9      13472.945    6537.2889   0.0000881841 
  10440.6      12399.9917   6532.1611   0.0000957804 
  9798.83      11576.7632   6527.0689   0.0001020531 
  9239.77      10919.7969   6522.0123   0.0001082279 
  8909.29      10382.894    6516.9914   0.0001122425 
  8594.39      9937.2796    6512.0066   0.0001163551 
  8343.83      9563.201     6507.0577   0.000119849 
  8168.67      9245.9672    6502.1451   0.0001224189 
  8020.56      8974.6694    6497.2687   0.0001246795 
  7874.46      8740.8374    6492.4287   0.0001269927 
  7869.51      8537.8469    6487.6251   0.0001270726 
  7801.25      8360.4867    6482.8582   0.0001281845 
  7840.23      8204.5796    6478.1279   0.0001275472 
  7897.26      8066.7649    6473.4343   0.0001266263 
  7975.39      7944.3159    6468.7775   0.0001253858 
  8167.03      7834.9995    6464.1576   0.0001224436 
  8488.49      7736.9735    6459.5745   0.0001178066 
  8863.2       7648.7081    6455.0284   0.000112826 
  9299.93      7569.0401    6450.5194   0.0001075278 
  9580.14      7496.6648    6446.0473   0.0001043826 
  9729.05      7430.7876    6441.6123   0.0001027851 
  9625.91      7370.6359    6437.2143   0.0001038863 
  9175.51      7315.5498    6432.8534   0.0001089857 
  8736.91      7264.9628    6428.5296   0.0001144568 
  8195.17      7218.7873    6424.2429   0.000122023 
  7707.8       7175.8008    6419.9932   0.0001297386 
  7395.57      7136.0359    6415.7806   0.0001352161 
  7147.65      7099.1716    6411.605    0.000139906 
  6991.65      7064.9302    6407.4664   0.0001430277 
  6925.46      7033.0649    6403.3648   0.0001443946 
  6794.46      7003.4199    6399.3      0.0001471788 
  6747.72      6975.6834    6395.2722   0.0001481982 
  6711.61      6949.7469    6391.2811   0.0001489956 
  6666.61      6925.4606    6387.3268   0.0001500013 
  6666.86      6902.6904    6383.4092   0.0001499954 
  6644.2       6881.3196    6379.5282   0.0001505071 
  6587.43      6861.2394    6375.6838   0.0001518042 
  6599.34      6842.3573    6371.8758   0.00015153 
  6582.99      6824.6549    6368.1041   0.0001519068 
  6555.01      6807.9216    6364.3687   0.0001525551 
  6578.19      6794.0051    6362.5182   0.0001520177 
  6533.95      6779.157     6358.8653   0.000153047 
  6538.07      6765.1606    6355.2485   0.0001529505 
  6517.84      6752.0828    6351.6676   0.0001534252 
  6513.51      6739.6471    6348.1225   0.0001535271 
  6514.53      6727.9295    6344.613    0.0001535032 
  6531.77      6716.8945    6341.1392   0.0001530977 
  6483.92      6706.5101    6337.7008   0.0001542277 
  6500.16      6696.748     6334.2977   0.0001538426 
  6466.12      6687.5832    6330.9297   0.0001546522 
  6464.66      6678.9936    6327.5968   0.0001546872 
  6470.33      6670.9595    6324.2987   0.0001545515 
  6428.41      6663.4641    6321.0354   0.0001555593 
  6408.6       6656.4937    6317.8067   0.0001560404 
  6410.42      6650.0361    6314.6124   0.000155996 
  6385.18      6644.0899    6311.4524   0.0001566127 
  6419.49      6638.6312    6308.3265   0.0001557757 
  6371.25      6633.6632    6305.2346   0.0001569551 
  6380.06      6629.1822    6302.1765   0.0001567383 
  6365.52      6625.1877    6299.1521   0.0001570964 
  6347.08      6621.6809    6296.1611   0.0001575526 
  6334.02      6618.6646    6293.2035   0.0001578774 
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  4491.74      5037.5933    4472.8374   0.0002226312 
  4503.72      5010.9415    4467.0587   0.0002220391 
  4528.45      4983.9344    4461.2636   0.0002208258 
  4553.35      4957.1384    4455.4537   0.0002196186 
  4579.21      4931.095     4449.6306   0.000218378 
  4609.35      4906.2564    4443.7958   0.0002169503 
  4644.73      4882.9723    4437.9509   0.0002152975 
  4678.41      4861.4924    4432.0975   0.0002137479 
  4723.71      4841.9806    4426.2373   0.0002116983 
  4763.38      4824.5175    4420.3718   0.0002099346 
  4805.57      4809.1183    4414.5028   0.000208092 
  4858.13      4795.7482    4408.6318   0.0002058404 
  4913.53      4784.3221    4402.7606   0.0002035195 
  4973.46      4774.7128    4396.8909   0.000201067 
  5024.88      4766.7515    4391.0244   0.0001990097 
  5082.01      4760.2357    4385.1627   0.0001967726 
  5147.38      4754.9281    4379.3077   0.0001942733 
  5194.69      4750.5678    4373.4611   0.0001925043 
  5268.93      4746.8938    4367.6246   0.0001897918 
  5319.39      4743.6611    4361.8      0.0001879917 
  5377.21      4740.6679    4355.9891   0.0001859699 
  5424         4737.7783    4350.1938   0.0001843658 
  5462.1       4734.9332    4344.4157   0.0001830799 
  5485.17      4732.1432    4338.6567   0.0001823099 
  5499         4729.4767    4332.9186   0.0001818515 
  5493.37      4727.0408    4327.2033   0.0001820375 
  5468.77      4724.9554    4321.5126   0.0001828566 
  5448.91      4723.3434    4315.8484   0.0001835231 
  5426.14      4722.3269    4310.2124   0.0001842933 
  5385.15      4722.0169    4304.6066   0.0001856958 
  5356.94      4722.5319    4299.0328   0.0001866738 
  5315.52      4723.9726    4293.4929   0.0001881284 
  5294.19      4726.4328    4287.9888   0.0001888862 
  5261.57      4729.9808    4282.5223   0.0001900572 
  5248.93      4734.6354    4277.0953   0.000190515 
  5239.4       4740.347     4271.7097   0.0001908615 
  5230.64      4746.9898    4266.3673   0.000191181 
  5239.06      4754.3365    4261.0702   0.0001908737 
  5238.56      4762.0854    4255.82     0.0001908921 
  5260.34      4769.8624    4250.6188   0.0001901018 
  5275.01      4777.275     4245.4683   0.0001895729 
  5307.04      4783.9638    4240.3705   0.0001884286 
  5347.04      4789.6459    4235.3273   0.0001870191 
  5376.37      4794.1461    4230.3404   0.0001859988 
  5408.1       4797.4089    4225.4118   0.0001849077 
  5419.24      4799.4552    4220.5433   0.0001845277 
  5430.36      4800.3415    4215.7368   0.0001841497 
  5425.89      4800.0837    4210.9941   0.0001843013 
  5436.16      4798.6395    4206.317    0.0001839535 
  5458.34      4795.8678    4201.7073   0.0001832058 
  5477.83      4791.5462    4197.1669   0.0001825539 
  5519.24      4785.4055    4192.6975   0.0001811843 
  5545.74      4777.1579    4188.301    0.0001803187 
  5548.91      4766.567     4183.979    0.0001802156 
  5510.22      4753.5109    4179.7334   0.0001814807 
  5442.36      4738.0167    4175.5659   0.0001837436 
  5324.65      4720.314     4171.4781   0.0001878058 
  5197.66      4700.816     4167.4718   0.0001923943 
  5069.26      4680.0737    4163.5487   0.0001972677 
  4945.87      4658.7235    4159.7104   0.0002021888 
  4836.24      4637.4044    4155.9586   0.0002067721 
  4740.22      4616.6967    4152.2948   0.000210961 
  4666.65      4597.091     4148.7206   0.0002142864 
  4589.8       4578.9588    4145.2376   0.0002178748 
  4519.41      4562.5685    4141.8474   0.0002212682 
  4474.46      4548.0877    4138.5513   0.0002234907 
  4430.35      4535.6053    4135.3509   0.0002257156 
  4384.85      4525.1484    4132.2477   0.000228058 
  4350.38      4516.7081    4129.2429   0.0002298651 
  4324.41      4510.256     4126.338    0.0002312457 
  4297.29      4505.7487    4123.5343   0.0002327049 
  4277.41      4503.1589    4120.8331   0.0002337864 
  4260.81      4502.473     4118.2357   0.000234697 
  4247.57      4503.7069    4115.7431   0.0002354286 
  4242.03      4506.9028    4113.3567   0.000235736 
  4234         4512.1231    4111.0775   0.0002361832 
  4227.29      4519.4441    4108.9066   0.0002365583 
  4237.58      4528.948     4106.8451   0.0002359837 
  4254.57      4540.7025    4104.8938   0.0002350411 
  4280.85      4554.7629    4103.0538   0.0002335985 
  4305.11      4571.1665    4101.3258   0.0002322817 
  4357.43      4589.9095    4099.7108   0.0002294933 
  4400.4       4610.9716    4098.2094   0.0002272521 
  4450.77      4634.2702    4096.8223   0.0002246802 
  4513.82      4659.6674    4095.5503   0.0002215416 
  4575.54      4686.9684    4094.3938   0.0002185537 
  4629.39      4715.8757    4093.3534   0.0002160113 
  4687.87      4746.0117    4092.4295   0.0002133166 
  4727.63      4776.9129    4091.6225   0.0002115222 
  4763.19      4808.0182    4090.9327   0.0002099431 
  4774.99      4838.6938    4090.3603   0.0002094245 
  4782.95      4868.2242    4089.9055   0.0002090764 
  4774.47      4895.7868    4089.5683   0.0002094476 
  4761.12      4920.5029    4089.3488   0.000210035 
  4732.17      4941.4132    4089.2468   0.0002113194 
  4688.33      4957.5812    4089.2622   0.0002132954 
  4650.25      4968.1759    4089.3946   0.0002150425 
  4604.92      4972.5808    4089.6439   0.0002171588 
  4561.65      4970.491     4090.0094   0.0002192188 
  4510.35      4961.9369    4090.4908   0.0002217125 
  4482.5       4947.3121    4091.0873   0.0002230903 
  4445.33      4927.2978    4091.7982   0.0002249552 
  4408.9       4902.7822    4092.6228   0.0002268143 
  4383.46      4874.8041    4093.56     0.0002281303 
  4363.44      4844.4429    4094.6088   0.0002291766 
  4355.91      4812.7586    4095.768    0.0002295733 
  4339.43      4780.7627    4097.0365   0.0002304447 
  4334.55      4749.3296    4098.4127   0.0002307045 
  4339.59      4719.2234    4099.8953   0.0002304363 
  4340.61      4691.0587    4101.4825   0.0002303824 
  4349.74      4665.2881    4103.1727   0.0002298985 
  4346.58      4642.2559    4104.964    0.0002300659 
  4368.94      4622.1721    4106.8544   0.0002288882 
  4387.28      4605.1533    4108.8417   0.000227932 
  4405.62      4591.2502    4110.9237   0.0002269831 
  4421.99      4580.4329    4113.0979   0.0002261428 
  4444.33      4572.6385    4115.3618   0.0002250059 
  4464.37      4567.7621    4117.7128   0.000223996 
  4479.56      4565.6406    4120.1479   0.0002232363 
  4504.95      4566.0738    4122.6642   0.0002219775 
  4528.65      4568.819     4125.2586   0.000220816 
  4553.75      4573.554     4127.9277   0.0002195991 
  4573.8       4579.9123    4130.668    0.0002186364 
  4586.6       4587.4423    4133.4759   0.000218026 
  4594.63      4595.6302    4136.3476   0.0002176454 
  4579.7       4603.9251    4139.2791   0.0002183548 
  4573.75      4611.7302    4142.2663   0.000218639 
  4547.36      4618.4487    4145.3048   0.0002199079 
  4511.72      4623.5248    4148.3902   0.0002216446 
  4480.02      4626.4645    4151.5176   0.0002232136 
  4440.96      4626.8889    4154.6822   0.0002251767 
  4412.59      4624.5784    4157.879    0.0002266245 
  4372.79      4619.4528    4161.1025   0.0002286868 
  4336.48      4611.7374    4164.3474   0.0002306015 
  4310.89      4601.7065    4167.6079   0.0002319711 
  4273.25      4589.7999    4170.8781   0.0002340139 
  4241.45      4576.5124    4174.1519   0.0002357685 
  4210.73      4562.3603    4177.4229   0.0002374888 
  4196.96      4547.8246    4180.6845   0.0002382681 
  4166.72      4533.3139    4183.93     0.0002399972 
  4157         4519.1664    4187.1522   0.0002405581 
  4148.56      4505.632     4190.344    0.0002410476 
  4135.52      4492.8701    4193.4978   0.0002418076 
  4140.68      4480.9693    4196.6059   0.0002415063 
  4137.4       4469.9533    4199.6601   0.0002416979 
  4149.13      4459.7868    4202.6524   0.0002410147 
  4148.33      4450.4082    4205.5741   0.0002410611 
  4163.08      4441.7294    4208.4164   0.000240207 
  4180.52      4433.6684    4211.1703   0.000239205 
  4191.51      4426.1518    4213.8265   0.000238578 
  4205.67      4419.1202    4216.3752   0.0002377745 
  4199.73      4412.5397    4218.8067   0.0002381107 
  4218.41      4406.3944    4221.1107   0.0002370561 
  4226.48      4400.6744    4223.2767   0.0002366041 
  4230.74      4395.38      4225.2939   0.0002363648 
  4232.01      4390.5109    4227.1512   0.0002362943 
  4227.9       4386.0596    4228.8373   0.0002365241 
  4223.69      4382.0162    4230.3404   0.00023676 
  4214.74      4378.367     4231.6484   0.000237262 
  4212.57      4375.0904    4232.749    0.0002373849 
  4196.42      4372.1646    4233.6294   0.0002382982 
  4190.25      4369.566     4234.2766   0.0002386495 
  4191.26      4367.2692    4234.6772   0.0002385913 
  4175.98      4365.2524    4234.8175   0.0002394649 
  4178.84      4363.4904    4234.6833   0.0002393005 
  4162.56      4361.9606    4234.2602   0.0002402368 
  4165.62      4360.642     4233.5333   0.0002400604 
  4160.8       4359.5093    4232.4875   0.0002403381 
  4159.45      4358.5348    4231.1071   0.0002404164 
  4161.16      4357.6311    4229.3762   0.000240318 
  4159.93      4356.8699    4227.2783   0.0002403888 
  4164.21      4356.1381    4224.7967   0.0002401415 
  4157.55      4355.365     4221.9142   0.000240526 
  4177         4354.4524    4218.6132   0.0002394064 
  4167.83      4353.2734    4214.8757   0.0002399333 
  4180.43      4351.6726    4210.6833   0.0002392102 
  4197.24      4349.4578    4206.0169   0.0002382519 
  4187.65      4346.4166    4200.8575   0.0002387971 
  4208.58      4342.3198    4195.185    0.0002376103 
  4216.52      4336.9482    4188.9794   0.0002371627 
  4235.45      4330.1176    4182.2199   0.0002361019 
  4245.75      4321.6987    4174.8854   0.0002355298 
  4270.22      4311.6384    4166.9542   0.0002341801 
  4282.47      4299.9621    4158.4042   0.00023351 
  4298.34      4286.7652    4149.2128   0.0002326481 
  4325.81      4272.1946    4139.3569   0.0002311705 
  4325.58      4256.4178    4128.8128   0.0002311825 
  4354.68      4239.6075    4117.5564   0.000229638 
  4359.67      4221.9133    4105.5631   0.0002293751 
  4376.06      4203.2895    4092.8076   0.000228516 
  4395.47      4184.1673    4079.2642   0.0002275072 
  4400.54      4164.4057    4064.9066   0.0002272453 
  4421.38      4144.0861    4049.708    0.0002261734 
  4416.11      4123.1896    4033.6411   0.0002264438 
  4434.15      4101.7013    4016.6777   0.0002255225 
  4429.15      4079.5964    3998.7893   0.0002257767 
  4430.02      4056.8404    3979.9469   0.0002257326 
  4433.47      4033.3896    3960.1206   0.000225557 
  4422.01      4009.1989    3939.2802   0.0002261415 
  4421.41      3984.2204    3917.3945   0.0002261728 
  4394.88      3958.4026    3894.4321   0.0002275374 
  4399.06      3931.6961    3870.3608   0         
  4388.36      0            0           0         
  4380.62      0            0           0         
  4382.62      0            0           0         
  4376.9       0            0           0         
  4375.52      0            0           0         
  4375.62      0            0           0         
#==============================================================================
     
#--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_CP2_CO2_pwd_13
_database_code_depnum_ccdc_archive 'CCDC 2017609'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_pd_proc_ls_profile_function     
; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    -24.518, 11.486, 2.807, 0.342, -0.523, 0.007, 
;
# Information for histogram 13: 50 atm CO2 depres
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_13
# GSAS-II edited template follows Instrument_Template


# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.728(10)
_cell_length_b                   28.336(5)
_cell_length_c                   11.23(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.53(10)
_cell_angle_gamma                90
_cell_volume                     1488.1(14)
_cell_angle_dihedral             106.78(6)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.367(17) 0.1894(13) 0.581(5) 1.000 Uiso 0.004 4
O1 O 0.54(6) 0.1709(13) 0.751(10) 1.000 Uiso 0.015 4
O2 O 0.83(3) 0.1948(16) 0.914(11) 1.000 Uiso 0.015 4
O3 O 1.168(28) 0.289(7) 0.968(12) 1.000 Uiso 0.015 4
O4 O 0.74(4) 0.306(7) 1.031(9) 1.000 Uiso 0.015 4
N1 N 0.48(4) 0.2532(11) 0.652(5) 1.000 Uiso 0.015 4
N2 N 0.69(3) 0.3352(17) 0.763(13) 1.000 Uiso 0.015 4
N3 N 0.259(7) 0.1205(10) 0.5417(23) 1.000 Uiso 0.015 4
C1 C 0.680(26) 0.2008(12) 0.816(9) 1.000 Uiso 0.015 4
C2 C 0.65(4) 0.2510(12) 0.761(7) 1.000 Uiso 0.015 4
C3 C 0.415(29) 0.2959(15) 0.597(5) 1.000 Uiso 0.015 4
C4 C 0.51(3) 0.3370(23) 0.657(10) 1.000 Uiso 0.015 4
C5 C 0.745(20) 0.2923(16) 0.822(8) 1.000 Uiso 0.015 4
C6 C 0.889(27) 0.2925(26) 0.953(8) 1.000 Uiso 0.015 4
C7 C 0.087(5) 0.1009(9) 0.6251(31) 1.000 Uiso 0.015 4
C8 C 0.300(13) 0.0957(12) 0.4335(19) 1.000 Uiso 0.015 4
C9 C 0.190(21) 0.0484(17) 0.4154(26) 1.000 Uiso 0.015 4
C10 C -0.0258(20) 0.0537(8) 0.6064(31) 1.000 Uiso 0.015 4
C11 C 0.035(10) 0.0272(11) 0.5048(17) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.11935
_pd_proc_ls_prof_wR_factor       0.17898
_gsas_proc_ls_prof_R_B_factor    0.20446
_gsas_proc_ls_prof_wR_B_factor   0.28626
_pd_proc_ls_prof_wR_expected     0.01041
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    9187.513, -18848.781, -31544.263, 239218.916, 69985.944, 
    -1.291254510e6, -5965.554, 3.510540048e6, -137446.520, -5.056967585e6, 
    141636.105, 3.675002761e6, -38559.853, -1.061113861e6, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         14.162
_reflns_d_resolution_high        1.927

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00791
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00791
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
10099.7 10073.6615 10053.0346 0.0000990134
9948.21 9990.4059 9969.6125 0.0001005206
9797.45 9909.1152 9888.1533 0.0001020673
9733.94 9829.7495 9808.6169 0.0001027334
9611.21 9752.2695 9730.9641 0.0001040451
9371.8 9676.6365 9655.1561 0.000106703
9766.99 9602.8125 9581.155 0.0001023857
9376.23 9530.7602 9508.9232 0.0001066528
9287.37 9460.4429 9438.424 0.0001076731
9452.14 9391.8243 9369.6213 0.0001057962
9080.3 9324.8689 9302.4794 0.0001101285
9257.34 9259.5418 9236.9634 0.0001080223
9232.04 9195.8087 9173.0389 0.0001083184
8996.27 9133.6359 9110.6721 0.0001111571
9032.62 9072.9901 9049.8298 0.0001107098
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4668.81 4859.8767 4113.6864 0.0002141873
4680.58 4888.7607 4113.1162 0.0002136485
4666.5 4914.8004 4112.622 0.0002142933
4638.67 4936.9918 4112.2038 0.0002155789
4606.08 4954.3504 4111.8618 0.0002171044
4565.51 4965.998 4111.5958 0.000219034
4524.74 4971.29 4111.4059 0.0002210071
4477.17 4969.8859 4111.2919 0.0002233558
4447.91 4961.8172 4111.2536 0.0002248244
4408.31 4947.4692 4111.2908 0.0002268443
4374.39 4927.5243 4111.4031 0.0002286031
4344.29 4902.8591 4111.5902 0.0002301874
4321.95 4874.5936 4111.8517 0.0002313766
4307.42 4843.8025 4112.1869 0.0002321578
4293.58 4811.5916 4112.5954 0.000232906
4284.94 4778.9867 4113.0765 0.0002333759
4280.73 4746.9268 4113.6295 0.0002336049
4276.86 4716.2056 4114.2534 0.0002338164
4278.77 4687.4461 4114.9476 0.0002337121
4284.25 4661.1342 4115.711 0.000233413
4296.41 4637.6014 4116.5425 0.0002327525
4314.83 4617.0409 4117.441 0.0002317586
4323.3 4599.5581 4118.4054 0.0002313048
4347.9 4585.1638 4119.4343 0.0002299961
4371.9 4573.8011 4120.5263 0.0002287338
4402.03 4565.3721 4121.68 0.0002271679
4415.41 4559.7214 4122.8938 0.0002264799
4441.35 4556.6585 4124.1659 0.0002251565
4463.72 4555.9507 4125.4946 0.0002240282
4494.81 4557.2973 4126.8782 0.0002224791
4511.11 4560.3587 4128.3144 0.0002216749
4531.08 4564.7265 4129.8014 0.0002206979
4541.87 4569.9318 4131.3369 0.0002201736
4535.59 4575.4765 4132.9185 0.0002204784
4531.89 4580.8144 4134.544 0.0002206586
4505.94 4585.3832 4136.2106 0.0002219293
4480.72 4588.6393 4137.9159 0.0002231783
4442.58 4590.0637 4139.657 0.000225095
4397.64 4589.2314 4141.4311 0.0002273947
4368.48 4585.8503 4143.2351 0.0002289124
4325.37 4579.8056 4145.0659 0.0002311937
4291.46 4571.1888 4146.9201 0.0002330212
4265.62 4560.2774 4148.7945 0.0002344326
4216.06 4547.5039 4150.6854 0.0002371882
4187.46 4533.377 4152.5891 0.0002388082
4148.42 4518.4345 4154.5019 0.0002410551
4130.98 4503.1799 4156.4197 0.0002420733
4104.68 4488.0354 4158.3384 0.0002436242
4088.97 4473.3456 4160.2538 0.00024456
4080.7 4459.3011 4162.1615 0.0002450557
4064.24 4446.1639 4164.0567 0.0002460484
4064.11 4433.952 4165.9349 0.0002460561
4059.35 4422.671 4167.791 0.0002463443
4071.59 4412.2645 4169.62 0.0002456044
4066.22 4402.6517 4171.4167 0.0002459288
4074.26 4393.7261 4173.1756 0.0002454436
4089.19 4385.3889 4174.8912 0.000244547
4093.5 4377.5588 4176.5576 0.0002442902
4107.44 4370.1722 4178.1689 0.0002434607
4106.77 4363.2006 4179.719 0.000243501
4124.64 4356.6378 4181.2015 0.0002424459
4128.82 4350.4872 4182.6099 0.0002421999
4135.32 4344.7659 4183.9375 0.0002418189
4133.72 4339.4884 4185.1773 0.0002419129
4134.94 4334.6622 4186.3222 0.0002418415
4123.56 4330.2926 4187.3648 0.0002425093
4116.04 4326.3727 4188.2977 0.0002429525
4122.63 4322.8931 4189.113 0.0002425637
4110.68 4319.8415 4189.8027 0.0002432686
4106 4317.0282 4190.3587 0.0002435459
4099.92 4314.7495 4190.7724 0.0002439073
4093.14 4312.874 4191.0353 0.0002443108
4085.98 4311.3537 4191.1384 0.0002447391
4079.96 4310.1743 4191.0725 0.0002451002
4083.31 4309.3186 4190.8283 0.0002448992
4081.42 4308.7663 4190.3961 0.0002450127
4077.24 4308.499 4189.766 0.0002452637
4083.64 4308.4886 4188.9279 0.0002448793
4076.88 4308.6976 4187.8713 0.0002452852
4088.78 4309.0786 4186.5856 0.0002445715
4084 4309.5605 4185.0598 0.0002448578
4097.05 4310.0478 4183.2828 0.0002440781
4097.28 4310.4187 4181.2429 0.0002440643
4104.58 4310.512 4178.9284 0.0002436303
4114.18 4310.1411 4176.3273 0.0002430616
4124.39 4309.0919 4173.4271 0.0002424602
4134.68 4307.1427 4170.2152 0.0002418565
4138.22 4304.0601 4166.6786 0.0002416498
4160.04 4299.7452 4162.804 0.0002403821
4170.69 4294.0728 4158.5779 0.0002397683
4182.11 4287.0296 4153.9863 0.000239114
4202.27 4278.6814 4149.0149 0.0002379668
4211.22 4269.1593 4143.6493 0.000237461
4238.16 4258.6309 4137.8744 0.0002359518
4233.5 4247.2795 4131.6752 0.0002362115
4262.43 4235.2739 4125.0359 0.0002346079
4267.29 4222.7605 4117.9406 0.0002343407
4285.67 4209.8526 4110.3731 0.000233336
4294.93 4196.6259 4102.3167 0.0002328328
4301.29 4183.1293 4093.7544 0.0002324885
4321.98 4169.3856 4084.6687 0.0002313752
4323.28 4155.3947 4075.042 0.0002313055
4338.6 4141.145 4064.856 0.0002304894
4336.06 4126.6144 4054.0922 0.0002306239
4344.07 4111.771 4042.7316 0.0002301993
4346.78 4096.5811 4030.755 0.0002300555
4341.5 4081.0082 4018.1426 0.0002303356
4342.5 4065.0126 4004.8741 0.0002302824
4324 4048.5561 3990.929 0.0002312675
4321.95 4031.5987 3976.2864 0
4314.97 0 0 0
4307.29 0 0 0
4303.32 0 0 0
4290.61 0 0 0
4291.29 0 0 0
4291.1 0 0 0
####################################################################### 
# 
# 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_CP2_CO2_pwd_24
_database_code_depnum_ccdc_archive 'CCDC 2017637'
loop_
_audit_author_name
_audit_author_address
'Samuel Marks'
;University of Wisconsin
United States of America
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;

# Information for histogram 24: 1 atm CO2 depres
_pd_block_id                     
2020-07-17T10:39|CP2_CO2_final|MarksSamuel|17BM_hist_24
# GSAS-II edited template follows Instrument_Template

# phase info for cpl2 follows
_pd_phase_name                   cpl2
_cell_length_a                   4.717(4)
_cell_length_b                   27.976(3)
_cell_length_c                   11.081(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.48(5)
_cell_angle_gamma                90
_cell_volume                     1449.7(6)
_cell_angle_dihedral             107.71(8)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu1 Cu 0.364(10) 0.1891(12) 0.582(4) 1.000 Uiso 0.004 4
O1 O 0.54(3) 0.1709(16) 0.751(7) 1.000 Uiso 0.015 4
O2 O 0.828(24) 0.1949(16) 0.914(10) 1.000 Uiso 0.015 4
O3 O 1.160(19) 0.290(4) 0.973(8) 1.000 Uiso 0.015 4
O4 O 0.731(23) 0.310(5) 1.030(6) 1.000 Uiso 0.015 4
N1 N 0.476(25) 0.2531(9) 0.652(8) 1.000 Uiso 0.015 4
N2 N 0.692(22) 0.3352(17) 0.762(7) 1.000 Uiso 0.015 4
N3 N 0.259(15) 0.1205(11) 0.542(6) 1.000 Uiso 0.015 4
C1 C 0.678(19) 0.2008(12) 0.816(10) 1.000 Uiso 0.015 4
C2 C 0.648(22) 0.2510(10) 0.761(7) 1.000 Uiso 0.015 4
C3 C 0.415(29) 0.2958(15) 0.597(8) 1.000 Uiso 0.015 4
C4 C 0.511(30) 0.3369(19) 0.657(10) 1.000 Uiso 0.015 4
C5 C 0.744(13) 0.2926(16) 0.822(5) 1.000 Uiso 0.015 4
C6 C 0.882(18) 0.2943(22) 0.955(5) 1.000 Uiso 0.015 4
C7 C 0.088(23) 0.1009(18) 0.625(7) 1.000 Uiso 0.015 4
C8 C 0.300(13) 0.0957(12) 0.434(6) 1.000 Uiso 0.015 4
C9 C 0.190(28) 0.0483(16) 0.4155(27) 1.000 Uiso 0.015 4
C10 C -0.026(8) 0.0537(13) 0.606(4) 1.000 Uiso 0.015 4
C11 C 0.035(16) 0.0272(14) 0.5048(27) 1.000 Uiso 0.015 4
H1 H 0.03700 0.11940 0.69210 1.000 Uiso 0.015 4
H2 H 0.40200 0.10950 0.36910 1.000 Uiso 0.015 4
H3 H 0.22400 0.02910 0.34370 1.000 Uiso 0.015 4
H4 H -0.14800 0.04050 0.66140 1.000 Uiso 0.015 4
H5 H 0.30100 0.29800 0.52000 1.000 Uiso 0.015 4
H6 H 0.48100 0.37000 0.62200 1.000 Uiso 0.015 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 44
H 24
Cu 4
N 12
O 16

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73

# Difference density results
_refine_diff_density_max         13.642
_refine_diff_density_min         -2.375

_pd_proc_ls_prof_R_factor        0.11154
_pd_proc_ls_prof_wR_factor       0.16377
_gsas_proc_ls_prof_R_B_factor    0.16471
_gsas_proc_ls_prof_wR_B_factor   0.23394
_pd_proc_ls_prof_wR_expected     0.01129
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5973
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 14 terms:
    7356.377, -14996.916, -22402.615, 192172.018, 30421.147, 
    -1.014244926e6, 58275.930, 2.710487550e6, -161873.441, -3.881205533e6, 
    103404.899, 2.837707184e6, -9483.339, -832898.952, 
  Background peak parameters: pos, int, sig, gam:
    4.490, 12200.000, 6.000, 0.100, 
    4.700, 24000.000, 10.000, 0.100, 
    5.500, 45000.000, 6.000, 0.100, 
    6.400, 30000.000, 6.000, 0.100, 
    6.850, 30000.000, 6.000, 0.100, 
    8.050, 45000.000, 6.000, 0.100, 
;

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             215
_reflns_limit_h_min              1
_reflns_limit_h_max              1
_reflns_limit_k_min              5
_reflns_limit_k_max              5
_reflns_limit_l_min              -5
_reflns_limit_l_max              -5
_reflns_d_resolution_low         13.988
_reflns_d_resolution_high        1.931

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.00000
_pd_meas_2theta_range_max        21.99160
_pd_meas_2theta_range_inc        0.00787
_pd_proc_2theta_range_min        0.99926
_pd_proc_2theta_range_max        21.99086
_pd_proc_2theta_range_inc        0.00787
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
8636.42 8696.0896 8678.5377 0.0001157888
8476.57 8591.6018 8573.91 0.0001179722
8275.31 8489.3786 8471.545 0.0001208415
8206.25 8389.3785 8371.4015 0.0001218582
8063.79 8291.5611 8273.4389 0.0001240112
7802.28 8195.8864 8177.6171 0.0001281677
8069.37 8102.3148 8083.8967 0.0001239256
7695.68 8010.8077 7992.2388 0.0001299431
7585.55 7921.3268 7902.6053 0.0001318295
7670.61 7833.8345 7814.9585 0.0001303678
7375.92 7748.2939 7729.2613 0.0001355762
7490.59 7664.6685 7645.4774 0.0001335008
7382.74 7582.9224 7563.5707 0.000135451
7165.45 7503.0204 7483.506 0.0001395585
7153.9 7424.9276 7405.2485 0.000139784
7025.93 7348.6099 7328.7639 0.00014233
6959.22 7274.0336 7254.0185 0.0001436944
7065.8 7201.1656 7180.9791 0.0001415268
6752.82 7129.9732 7109.6132 0.0001480864
6834.43 7060.4244 7039.8885 0.000146318
6762.76 6992.4876 6971.7735 0.0001478686
6580.29 6926.1318 6905.237 0.0001519689
6579.23 6861.3263 6840.2485 0.0001519933
6578.8 6798.0411 6776.7778 0.0001520034
6354 6736.2467 6714.7953 0.0001573811
6506.42 6675.9138 6654.2718 0.0001536943
6227.48 6617.0139 6595.1787 0.0001605785
6303.56 6559.5188 6537.4877 0.0001586408
6291.55 6503.4008 6481.1711 0.0001589433
6195.97 6448.6327 6426.2016 0.0001613952
6117.79 6395.1876 6372.5523 0.0001634577
6137.86 6343.0391 6320.1968 0.0001629232
5994.41 6292.1615 6269.1091 0.000166822
6015.15 6242.5291 6219.2638 0.0001662469
5907.08 6194.1169 6170.6356 0.0001692885
5875.74 6146.9003 6123.1998 0.0001701912
5906.49 6100.855 6076.9323 0.0001693053
5793.13 6055.9572 6031.809 0.0001726183
5780.62 6012.1835 5987.8065 0.0001729918
5777.35 5969.511 5944.9018 0.0001730897
5676.89 5927.9168 5903.0721 0.000176153
5668.54 5887.3789 5862.2951 0.0001764123
5662.87 5847.8753 5822.5489 0.0001765891
5568.38 5809.3845 5783.8119 0.0001795853
5585.51 5771.8856 5746.063 0.000179035
5503.28 5735.3576 5709.2813 0.0001817098
5510.21 5699.7802 5673.4464 0.0001814812
5476.81 5665.1335 5638.5381 0.0001825879
5466.99 5631.3976 5604.5367 0.000182916
5363.05 5598.5534 5571.4228 0.0001864608
5481.16 5566.5817 5539.1773 0.0001824434
5299.41 5535.464 5507.7815 0.0001887005
5325.9 5505.1819 5477.2169 0.0001877615
5277.32 5475.7174 5447.4654 0.0001894905
5272.21 5447.0529 5418.5094 0.0001896737
5283.89 5419.8618 5391.0221 0.0001892544
5258.77 5392.7493 5363.6087 0.0001901589
5182.28 5366.3856 5336.9393 0.0001929656
5254.09 5340.7545 5310.9973 0.0001903279
5087.62 5315.8396 5285.7666 0.0001965559
5196.67 5291.6253 5261.2312 0.0001924311
5135.49 5268.0959 5237.3754 0.0001947236
5093.87 5245.2362 5214.184 0.0001963141
5102.24 5223.0313 5191.6417 0.0001959922
5030.9 5201.4665 5169.7339 0.0001987712
4988.66 5180.8472 5148.4459 0.0002004543
5060.74 5160.5209 5127.7635 0.0001975994
4971.23 5140.7923 5107.6727 0.0002011577
4979.86 5121.6477 5088.1598 0.000200809
5015.46 5103.0739 5069.2112 0.0001993836
4907.12 5085.0579 5050.8138 0.0002037857
4958.43 5067.5866 5032.9546 0.0002016769
4947.28 5050.6476 5015.6208 0.0002021313
4913.61 5034.2602 4998.7999 0.000203516
4879.42 5018.3491 4982.4797 0.0002049421
4890.36 5002.9341 4966.6481 0.000204484
4801.68 4988.0035 4951.2935 0.0002082602
4876.91 4973.5459 4936.4041 0.0002050477
4805.68 4959.5502 4921.9686 0.0002080872
4825.04 4946.0055 4907.976 0.0002072522
4819.97 4932.901 4894.4153 0.0002074702
4782.93 4920.2263 4881.2759 0.000209077
4763.7 4907.9711 4868.5472 0.0002099212
4774.25 4896.1254 4856.219 0.0002094567
4713.81 4884.6792 4844.2812 0.0002121426
4792.33 4873.6231 4832.7239 0.0002086665
4689.2 4862.9476 4821.5376 0.0002132562
4709.78 4852.6434 4810.7125 0.0002123238
4747.76 4842.7015 4800.2396 0.0002106256
4675.86 4833.1132 4790.1097 0.0002138642
4736.15 4823.8697 4780.3139 0.0002111419
4705.34 4814.9626 4770.8434 0.0002125244
4633.9 4806.3837 4761.6897 0.0002158013
4676.69 4798.1249 4752.8444 0.0002138266
4675.37 4790.1783 4744.2994 0.0002138867
4598.03 4782.5363 4736.0465 0.0002174843
4682.51 4775.1913 4728.0779 0.0002135611
4610.27 4768.1359 4720.3858 0.0002169068
4622 4761.3631 4712.9629 0.0002163565
4621.58 4754.8657 4705.8016 0.0002163762
4617.3 4748.6371 4698.8948 0.0002165769
4595.18 4742.6704 4692.2353 0.0002176191
4643.85 4736.9593 4685.8163 0.0002153386
4559.98 4731.4975 4679.631 0.0002192994
4606.98 4726.2787 4673.6727 0.0002170622
4561.14 4721.2969 4667.935 0.0002192435
4560.86 4716.5464 4662.4115 0.0002192565
4591.58 4712.0214 4657.0961 0.0002177899
4539.95 4707.7165 4651.9827 0.0002202664
4538.96 4703.6262 4647.0653 0.0002203148
4569.08 4699.7454 4642.3381 0.0002188622
4534.33 4696.0689 4637.7956 0.00022054
4532.35 4692.592 4633.432 0.0002206363
4543.54 4689.3097 4629.2421 0.0002200926
4486.47 4686.2176 4625.2205 0.0002228925
4535.66 4683.3111 4621.3621 0.0002204751
4500.2 4680.586 4617.6618 0.0002222125
4540.79 4678.0381 4614.1146 0.0002202259
4530.38 4675.6635 4610.7158 0.000220732
4516.94 4673.4581 4607.4606 0.0002213887
4511.69 4671.4183 4604.3445 0.0002216465
4504.39 4669.5405 4601.3629 0.0002220053
4439.53 4667.8214 4598.5115 0.0002252491
4506.57 4666.2576 4595.786 0.0002218982
4492.54 4664.846 4593.1822 0.0002225913
4480.79 4663.5836 4590.696 0.000223175
4480.11 4662.4675 4588.3234 0.000223209
4484.04 4661.4952 4586.0607 0.000223013
4449.88 4660.6641 4583.9039 0.0002247246
4491.55 4659.9717 4581.8494 0.0002226405
4452.58 4659.4159 4579.8937 0.0002245886
4475.81 4658.9945 4578.0331 0.0002234232
4491.16 4658.7057 4576.2642 0.0002226597
4438.81 4658.5478 4574.5838 0.0002252856
4457.13 4658.5191 4572.9886 0.0002243592
4473.59 4658.6181 4571.4754 0.0002235341
4459.56 4658.8437 4570.0411 0.0002242376
4454.74 4659.1947 4568.6828 0.0002244803
4464.47 4659.6703 4567.3974 0.0002239907
4442.56 4660.2698 4566.1821 0.000225095
4486.65 4660.9924 4565.0343 0.0002228832
4441.11 4661.838 4563.951 0.0002251693
4465.3 4662.8064 4562.9299 0.0002239491
4469.82 4663.8977 4561.9682 0.0002237227
4410.93 4665.1121 4561.0634 0.0002267091
4457.49 4666.45 4560.2133 0.0002243411
4452.01 4667.9123 4559.4154 0.0002246175
4441.46 4669.4998 4558.6673 0.0002251511
4464.36 4671.2139 4557.967 0.000223996
4437.16 4673.0558 4557.3123 0.0002253695
4474.66 4675.0275 4556.7009 0.0002234807
4434.82 4677.1309 4556.131 0.0002254879
4450 4679.3684 4555.6004 0.0002247192
4450.81 4681.7426 4555.1074 0.0002246781
4456.76 4684.2565 4554.65 0.000224378
4437.53 4686.9134 4554.2264 0.0002253505
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