#------------------------------------------------------------------------------
#$Date: 2021-12-03 22:04:15 +0200 (Fri, 03 Dec 2021) $
#$Revision: 271009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519125.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4519125
loop_
_publ_author_name
'Seal, Nilanjan'
'Neogi, Subhadip'
_publ_section_title
;
Intrinsic-Unsaturation-Enriched Biporous and Chemorobust Cu(II) Framework
for Efficient Catalytic CO2 Fixation and Pore-Fitting Actuated
Size-Exclusive Hantzsch Condensation with Mechanistic Validation.
;
_journal_issue 46
_journal_name_full 'ACS applied materials & interfaces'
_journal_page_first 55123
_journal_page_last 55135
_journal_paper_doi 10.1021/acsami.1c16984
_journal_volume 13
_journal_year 2021
_chemical_formula_moiety 'C31 H20 Cu1.5 N3 O6'
_chemical_formula_sum 'C31 H20 Cu1.5 N3 O6'
_chemical_formula_weight 625.84
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_symmetry_Int_Tables_number 14
_audit_creation_date 2020-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 90
_cell_angle_beta 99.453(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.1275(9)
_cell_length_b 18.887(2)
_cell_length_c 21.237(3)
_cell_measurement_reflns_used 3655
_cell_measurement_temperature 143.15
_cell_measurement_theta_max 28.34
_cell_measurement_theta_min 2.22
_cell_volume 3215.7(7)
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature 143.15
_diffrn_measured_fraction_theta_full 0.9929
_diffrn_measured_fraction_theta_max 0.9929
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.1773
_diffrn_reflns_av_unetI/netI 0.1398
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 25
_diffrn_reflns_limit_k_min -25
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_limit_l_min -28
_diffrn_reflns_number 54772
_diffrn_reflns_theta_full 28.3419
_diffrn_reflns_theta_max 28.34
_diffrn_reflns_theta_min 2.76
_exptl_absorpt_coefficient_mu 1.044
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 1.2926
_exptl_crystal_description block
_exptl_crystal_F_000 1276.5928
_exptl_crystal_size_max 0.167
_exptl_crystal_size_mid 0.045
_exptl_crystal_size_min 0.037
_refine_diff_density_max 1.0659
_refine_diff_density_min -1.1560
_refine_diff_density_rms 0.1922
_refine_ls_d_res_high 0.7486
_refine_ls_d_res_low 7.3798
_refine_ls_goodness_of_fit_ref 0.9352
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_constraints 40
_refine_ls_number_parameters 376
_refine_ls_number_reflns 7963
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.9352
_refine_ls_R_factor_all 0.1638
_refine_ls_R_factor_gt 0.0693
_refine_ls_shift/su_max 0.0002
_refine_ls_shift/su_mean 0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2007
_refine_ls_wR_factor_ref 0.3191
_reflns_Friedel_coverage 0.0
_reflns_limit_h_max 10
_reflns_limit_h_min -10
_reflns_limit_k_max 25
_reflns_limit_k_min 0
_reflns_limit_l_max 28
_reflns_limit_l_min 0
_reflns_number_gt 3655
_reflns_number_total 7963
_reflns_threshold_expression I>=2u(I)
_iucr_refine_instructions_details
;
TITL NS4606_0m_a.res in P2(1)/c
REM Old TITL NS4606_0m in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.262, Rweak 0.037, Alpha 0.062, Orientation as input
REM Formula found by SHELXT: C68 Cu3 N8 O14
REM NS4606_0m_a.res in P2(1)/c
REM 421 parameters refined using 0 restraints
REM Highest difference peak 0.909, deepest hole -0.802, 1-sigma level 0.103
CELL 0.71073 8.1275 18.887 21.2371 90 99.453 90
ZERR 4 0.0009 0.0021 0.0025 0 0.004 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cu N O
UNIT 124 80 6 12 24
L.S. 2
PLAN 20
SIZE 0.037 0.045 0.167
TEMP -130
FMAP 2
GRID
BOND $H
ABIN
ACTA
MERG 2
OMIT 0 1 3
OMIT 0 4 1
OMIT 1 3 0
OMIT -1 2 1
OMIT 1 0 0
OMIT 1 1 3
OMIT 2 0 2
OMIT 0 3 2
OMIT 0 4 6
OMIT 0 1 2
OMIT 2 2 0
OMIT 3 2 1
OMIT 1 1 1
OMIT -1 1 1
OMIT -1 0 4
OMIT 0 3 4
OMIT 1 5 0
OMIT 2 3 2
OMIT 2 0 0
OMIT -2 4 1
OMIT 1 4 1
OMIT 0 2 3
OMIT -2 4 3
OMIT -1 1 2
OMIT -1 3 3
OMIT 1 2 1
OMIT 0 2 1
OMIT 0 6 0
OMIT 0 2 6
OMIT -1 0 6
OMIT 1 4 3
OMIT 3 4 1
OMIT 2 4 0
OMIT -2 1 5
OMIT 2 1 1
OMIT 3 6 0
OMIT -1 3 2
OMIT -1 6 5
OMIT 1 1 2
OMIT -4 3 2
OMIT 2 8 0
OMIT 2 1 0
OMIT 2 2 3
OMIT 0 5 1
OMIT 2 9 1
OMIT -1 3 6
WGHT 0.2 0
FVAR 0.310166
REM
REM
REM
Cu1 3 1.62421 0.54548 0.01220 11.00000 0.04216 0.02932 0.05045 =
-0.00079 0.01607 -0.01286
C1 1 0.53701 0.57843 0.38445 11.00000 0.05638 0.04762 0.06653 =
0.00510 0.02889 0.01416
Cu2 3 0.50000 0.50000 0.50000 10.50000 0.07462 0.04696 0.08532 =
0.02479 0.04530 0.03948
C2 1 0.65996 0.61206 0.34769 11.00000 0.05758 0.04575 0.06867 =
0.00207 0.02037 0.00720
C3 1 0.82636 0.61280 0.37209 11.00000 0.06934 0.10390 0.08185 =
0.03115 -0.00046 -0.02149
AFIX 43
H3 2 0.86443 0.59044 0.41189 11.00000 -1.20000
AFIX 0
C4 1 0.93826 0.64484 0.34059 11.00000 0.05984 0.10988 0.09636 =
0.03081 -0.00070 -0.01378
AFIX 43
H4 2 1.05269 0.64506 0.35940 11.00000 -1.20000
AFIX 0
C5 1 0.89188 0.67670 0.28287 11.00000 0.04835 0.05212 0.05721 =
-0.00037 0.01276 -0.00463
C6 1 0.72490 0.67317 0.25593 11.00000 0.05241 0.10107 0.07581 =
0.02116 0.02505 0.00386
AFIX 43
H6 2 0.68808 0.69322 0.21502 11.00000 -1.20000
AFIX 0
C7 1 0.61240 0.64076 0.28821 11.00000 0.05189 0.10589 0.07129 =
0.03210 0.01647 0.01093
AFIX 43
H7 2 0.49861 0.63816 0.26879 11.00000 -1.20000
AFIX 0
C8 1 1.09711 0.76721 0.28781 11.00000 0.05519 0.04778 0.07584 =
-0.01037 0.02142 -0.00225
C9 1 1.25484 0.75428 0.32282 11.00000 0.05294 0.04890 0.06865 =
-0.01161 0.01839 0.00230
AFIX 43
H9 2 1.30656 0.70950 0.32025 11.00000 -1.20000
AFIX 0
C10 1 1.33598 0.80712 0.36144 11.00000 0.06011 0.05005 0.05097 =
-0.00026 0.01194 0.00987
AFIX 43
H10 2 1.44188 0.79783 0.38638 11.00000 -1.20000
AFIX 0
C11 1 1.26394 0.87316 0.36390 11.00000 0.05403 0.04516 0.06203 =
-0.00989 0.02305 0.00725
C12 1 1.10945 0.88609 0.32869 11.00000 0.05728 0.05055 0.09190 =
-0.01808 0.00180 0.01324
AFIX 43
H12 2 1.05905 0.93121 0.33087 11.00000 -1.20000
AFIX 0
C15 1 1.09017 0.67558 0.20673 11.00000 0.05643 0.04420 0.05423 =
-0.00662 0.02139 -0.00484
C14 1 1.34868 0.92651 0.41082 11.00000 0.05923 0.03153 0.04797 =
-0.00272 0.01906 0.00527
C13 1 1.02451 0.83262 0.28907 11.00000 0.04925 0.06045 0.09906 =
-0.02107 0.00161 0.01214
AFIX 43
H13 2 0.91904 0.84198 0.26383 11.00000 -1.20000
AFIX 0
C18 1 1.25302 0.60363 0.11950 11.00000 0.05179 0.03408 0.04983 =
-0.00084 0.01622 -0.01045
C17 1 1.30790 0.67021 0.14356 11.00000 0.05249 0.04378 0.04818 =
-0.00072 0.01080 -0.01072
AFIX 43
H17 2 1.40318 0.69107 0.13050 11.00000 -1.20000
AFIX 0
C16 1 1.22685 0.70557 0.18542 11.00000 0.06525 0.03950 0.05616 =
-0.01069 0.01997 -0.00887
AFIX 43
H16 2 1.26442 0.75121 0.20013 11.00000 -1.20000
AFIX 0
C19 1 1.11098 0.57645 0.13861 11.00000 0.06126 0.04816 0.05976 =
-0.01754 0.02633 -0.02217
AFIX 43
H19 2 1.06806 0.53262 0.12110 11.00000 -1.20000
AFIX 0
C20 1 1.02965 0.61007 0.18169 11.00000 0.06223 0.05593 0.07020 =
-0.01015 0.02541 -0.02528
AFIX 43
H20 2 0.93378 0.58936 0.19443 11.00000 -1.20000
AFIX 0
C21 1 1.34159 0.56535 0.07520 11.00000 0.04278 0.03560 0.04760 =
0.00261 0.01394 -0.01201
C22 1 0.39823 0.64932 0.50476 11.00000 0.04531 0.04242 0.06769 =
0.00645 0.02557 0.00643
AFIX 43
H22 2 0.50839 0.65817 0.49720 11.00000 -1.20000
AFIX 0
C23 1 0.29549 0.70611 0.50840 11.00000 0.04677 0.03575 0.04936 =
0.00339 0.02112 0.01330
AFIX 43
H23 2 0.33586 0.75289 0.50480 11.00000 -1.20000
AFIX 0
C24 1 0.13316 0.69510 0.51732 11.00000 0.04082 0.03252 0.05102 =
0.00423 0.01631 0.01705
C25 1 0.08261 0.62559 0.52524 11.00000 0.05074 0.03651 0.06942 =
0.00503 0.02444 0.01728
AFIX 43
H25 2 -0.02695 0.61582 0.53302 11.00000 -1.20000
AFIX 0
C26 1 0.19306 0.57163 0.52166 11.00000 0.04792 0.03130 0.08162 =
0.00611 0.02308 0.01569
AFIX 43
H26 2 0.15700 0.52443 0.52667 11.00000 -1.20000
AFIX 0
C27 1 0.01474 0.75479 0.51734 11.00000 0.03676 0.03002 0.05957 =
0.00213 0.01879 0.01136
C28 1 0.03133 0.81427 0.48273 11.00000 0.05761 0.04371 0.08156 =
0.01976 0.04309 0.02435
AFIX 43
H28 2 0.11786 0.81734 0.45773 11.00000 -1.20000
AFIX 0
C29 1 -0.07833 0.87047 0.48398 11.00000 0.05496 0.03879 0.07999 =
0.01816 0.03123 0.02067
AFIX 43
H29 2 -0.06564 0.91152 0.45938 11.00000 -1.20000
AFIX 0
C30 1 -0.21738 0.81063 0.55262 11.00000 0.04514 0.04149 0.07023 =
0.01173 0.02697 0.01732
AFIX 43
H30 2 -0.30433 0.80887 0.57751 11.00000 -1.20000
AFIX 0
C31 1 -0.11201 0.75280 0.55289 11.00000 0.05044 0.03652 0.06990 =
0.01308 0.02539 0.01659
AFIX 43
H31 2 -0.12739 0.71206 0.57751 11.00000 -1.20000
AFIX 0
N32 4 1.01014 0.71166 0.25025 11.00000 0.04631 0.05316 0.06482 =
-0.01361 0.02014 -0.00740
N33 4 0.35230 0.58230 0.51124 11.00000 0.05314 0.04377 0.06572 =
0.01210 0.01973 0.02210
N34 4 -0.20023 0.86853 0.51851 11.00000 0.04077 0.03119 0.05428 =
-0.00158 0.01852 0.01456
O35 5 0.60190 0.54998 0.43686 11.00000 0.06788 0.05893 0.07986 =
0.02726 0.03962 0.03410
O36 5 0.38576 0.58206 0.36268 11.00000 0.06275 0.09116 0.09588 =
0.01392 0.03743 0.00995
O37 5 1.48758 0.90827 0.43852 11.00000 0.06205 0.04843 0.06542 =
-0.01755 -0.00062 0.01819
O38 5 1.27452 0.98359 0.41807 11.00000 0.05565 0.04448 0.07068 =
-0.00724 0.00138 0.01686
O39 5 1.48434 0.58933 0.06756 11.00000 0.05300 0.04546 0.07009 =
-0.01775 0.03081 -0.02434
O40 5 1.27273 0.51220 0.04673 11.00000 0.04644 0.04765 0.07287 =
-0.01982 0.02553 -0.02047
HKLF 4
END
Q1 1 1.37037 0.953125 0.486111 11 0.05 1.07
Q2 1 1.592593 0.53125 0 11 0.05 0.9
Q3 1 0.555556 0.640625 0.5 11 0.05 0.9
Q4 1 0.481481 0.59375 0.5 11 0.05 0.9
Q5 1 1.37037 0.875 0.486111 11 0.05 0.86
Q6 1 1.777778 0.546875 0.041667 11 0.05 0.8
Q7 1 -0.037037 0.703125 0.416667 11 0.05 0.8
Q8 1 0.518519 0.53125 0.375 11 0.05 0.78
Q9 1 0.259259 0.5 0.472222 11 0.05 0.77
Q10 1 -0.259259 0.796875 0.5 11 0.05 0.76
Q11 1 0.111111 0.96875 0.472222 11 0.05 0.75
Q12 1 0.925926 0.765625 0.263889 11 0.05 0.75
Q13 1 1.555556 0.765625 0.472222 11 0.05 0.74
Q14 1 0 0.8125 0.416667 11 0.05 0.73
Q15 1 0.185185 0.546875 0.541667 11 0.05 0.72
Q16 1 0.037037 0.609375 0.472222 11 0.05 0.72
Q17 1 -0.444444 0.8125 0.583333 11 0.05 0.72
Q18 1 0.37037 0.546875 0.416667 11 0.05 0.7
Q19 1 0.148148 0.78125 0.555556 11 0.05 0.69
Q20 1 1.148148 1.03125 0.416667 11 0.05 0.68
REM The information below was added by Olex2.
REM
REM R1 = 0.0693 for 3655 Fo > 4sig(Fo) and 0.1638 for all 7963 data
REM 376 parameters refined using 0 restraints
REM Highest difference peak 1.0659, deepest hole -1.1560
REM Mean Shift 0.1473, Max Shift 0.6908.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.1638
REM R1_gt = 0.0693
REM wR_ref = 0.3191
REM GOOF = 0.9352
REM Shift_max = 0.6908
REM Shift_mean = 0.1473
REM Reflections_all = 7963
REM Reflections_gt = 3655
REM Parameters = 376
REM Hole = -1.1560
REM Peak = 1.0659
REM Flack = n/a
;
_cod_data_source_file am1c16984_si_002.cif
_cod_data_source_block CSMCRI-13
_cod_original_cell_volume 3215.7(6)
_cod_database_code 4519125
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
C17(H17), C16(H16), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
C28(H28), C29(H29), C30(H30), C31(H31)
;
_shelx_fab_file
;
-10 0 2 -3.9317 -0.1162
-10 0 4 4.1748 0.1479
-10 0 6 0.1550 0.0770
-10 0 8 4.3206 0.0186
-10 0 10 -5.9999 0.0579
-10 0 12 -1.3571 0.0059
-10 0 14 4.8964 -0.2883
-10 1 1 -3.9517 0.1397
-10 1 2 -1.2443 0.1676
-10 1 3 4.1874 0.0739
-10 1 4 -1.3677 0.0483
-10 1 5 -3.2220 0.0005
-10 1 6 1.4033 -0.0104
-10 1 7 2.7528 0.0378
-10 1 8 -0.3273 -0.0039
-10 1 9 0.4702 0.0706
-10 1 10 0.2005 0.0239
-10 1 11 -3.3532 -0.0581
-10 1 12 0.1726 0.0364
-10 1 13 -0.0893 -0.1095
-10 1 14 -2.2393 0.1617
-10 1 15 3.4861 0.0497
-10 2 1 0.0160 0.0620
-10 2 2 -0.2410 0.0978
-10 2 3 -1.7277 -0.0856
-10 2 4 3.4982 0.0380
-10 2 5 0.0746 0.0275
-10 2 6 -6.6175 -0.0008
-10 2 7 -0.9978 0.0911
-10 2 8 3.8502 -0.0520
-10 2 9 3.8742 0.0468
-10 2 10 0.6772 0.0172
-10 2 11 -1.9678 0.0609
-10 2 12 -5.0152 0.0365
-10 2 13 -3.6530 0.0639
-10 2 14 2.1044 -0.2919
-10 3 1 0.1739 -0.0394
-10 3 2 -0.2555 -0.0617
-10 3 3 5.6474 0.0472
-10 3 4 1.8015 -0.0059
-10 3 5 -4.7177 0.0306
-10 3 6 -1.9119 -0.0093
-10 3 7 2.3330 -0.0389
-10 3 8 -0.7103 0.0598
-10 3 9 -1.5900 0.0037
-10 3 10 1.8834 0.0627
-10 3 11 -0.9255 -0.0705
-10 3 12 -1.7979 0.0439
-10 3 13 -0.9198 -0.1076
-10 3 14 -0.1769 0.0551
-10 4 1 -0.8017 -0.0426
-10 4 2 0.8863 -0.0414
-10 4 3 1.3146 -0.0130
-10 4 4 1.7040 -0.0569
-10 4 5 3.7325 -0.0205
-10 4 6 -0.2880 -0.0398
-10 4 7 -5.7557 0.0097
-10 4 8 0.6446 -0.0315
-10 4 9 0.9565 0.0067
-10 4 10 -2.0016 0.0025
-10 4 11 2.6404 0.0907
-10 4 12 2.3468 0.0814
-10 4 13 -1.7141 0.0700
-10 4 14 -3.2125 -0.2226
-10 5 1 -1.7456 -0.0672
-10 5 2 -1.5574 0.0496
-10 5 3 0.1389 -0.0817
-10 5 4 3.1860 0.0333
-10 5 5 2.3824 -0.0194
-10 5 6 0.6529 0.0143
-10 5 7 1.6428 -0.0451
-10 5 8 -0.3428 0.0202
-10 5 9 -2.4303 0.0392
-10 5 10 -1.4499 -0.0081
-10 5 11 1.8631 -0.1414
-10 5 12 1.6150 0.1538
-10 5 13 -2.6840 0.0233
-10 6 1 -0.8129 0.0166
-10 6 2 -2.1941 0.0680
-10 6 3 2.1275 -0.0158
-10 6 4 1.2956 0.0062
-10 6 5 0.9195 0.0328
-10 6 6 2.2924 -0.0570
-10 6 7 -0.7226 0.0726
-10 6 8 -0.7604 -0.1024
-10 6 9 2.5683 0.0365
-10 6 10 -2.1615 -0.0430
-10 6 11 -4.8802 -0.0651
-10 6 12 -0.0910 -0.0303
-10 7 1 -0.7704 -0.0209
-10 7 2 0.8047 -0.0330
-10 7 3 -0.8542 0.0232
-10 7 4 -1.5176 -0.0672
-10 7 5 0.2034 0.0592
-10 7 6 3.0079 -0.0780
-10 7 7 0.9488 -0.0477
-10 7 8 -2.9648 0.1828
-10 7 9 -0.4517 -0.0878
-10 7 10 0.4372 0.0237
-10 7 11 -1.1712 -0.1888
-10 8 1 2.0337 -0.0094
-10 8 2 -0.9859 -0.0159
-10 8 3 -1.9071 0.0146
-10 8 4 0.7735 -0.0404
-10 8 5 -1.0061 -0.0315
-10 8 6 1.3783 -0.0474
-10 8 7 1.1431 0.0090
-10 8 8 -0.9496 -0.0073
-10 8 9 -0.1105 -0.0300
-10 8 10 1.8958 0.1052
-10 9 1 -2.4267 -0.0625
-10 9 2 -0.5743 0.0241
-10 9 3 -1.6658 -0.0315
-10 9 4 -0.4360 0.0143
-10 9 5 1.1719 -0.0230
-10 9 6 1.7881 0.0145
-10 9 7 4.8897 -0.2108
-10 9 8 -3.3525 0.1240
-9 0 2 -3.0565 0.5701
-9 0 4 2.0757 -0.0981
-9 0 6 0.7716 -0.0355
-9 0 8 -0.2313 0.0364
-9 0 10 1.9036 0.0226
-9 0 12 -1.5757 -0.0359
-9 0 14 0.8018 0.0624
-9 0 16 -6.1331 0.0425
-9 0 18 2.6500 0.2434
-9 1 1 -4.1899 -0.1820
-9 1 2 -0.9051 -0.2738
-9 1 3 -1.2108 0.0101
-9 1 4 1.0101 -0.0453
-9 1 5 2.6688 0.0667
-9 1 6 -2.5844 -0.0252
-9 1 7 0.8742 0.0030
-9 1 8 -0.9774 -0.0567
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7 11 0 -1.0330 0.0899
7 11 1 -2.4189 0.0371
7 11 2 0.5542 0.0102
7 11 3 0.6567 -0.0210
7 11 4 -1.9809 -0.0297
7 11 5 1.5327 -0.0564
7 11 6 -0.3297 -0.0216
7 11 7 -2.0810 -0.0197
7 11 8 0.2325 0.0006
7 11 9 0.2846 0.0178
7 11 10 2.9515 0.0998
7 11 11 -0.4977 0.0444
7 11 12 -1.1825 -0.0804
7 11 13 0.9962 0.0488
7 11 14 1.3692 0.0908
7 12 0 0.9465 -0.0436
7 12 1 -3.7657 -0.0332
7 12 2 1.1820 -0.0359
7 12 3 2.7583 -0.0132
7 12 4 -0.5307 -0.0106
7 12 5 -1.9909 -0.0275
7 12 6 -0.1171 -0.0341
7 12 7 -0.4745 0.0298
7 12 8 -1.6463 0.0316
7 12 9 2.5389 -0.0174
7 12 10 -1.4646 0.0305
7 12 11 -0.4714 -0.0168
7 12 12 1.8593 -0.0570
7 12 13 0.0692 0.0520
7 13 0 -1.6840 -0.0598
7 13 1 0.2535 -0.0294
7 13 2 2.5937 0.0115
7 13 3 0.4248 0.0079
7 13 4 -0.1657 0.0554
7 13 5 -0.4392 0.0442
7 13 6 0.1747 0.0243
7 13 7 -2.2648 -0.0048
7 13 8 -2.2625 -0.0168
7 13 9 -1.6763 -0.0521
7 13 10 2.6569 -0.0500
7 13 11 4.3908 0.1182
7 13 12 -0.1764 0.0007
7 14 0 2.6844 0.0252
7 14 1 1.1679 0.0513
7 14 2 -5.3696 0.0086
7 14 3 0.8803 0.0322
7 14 4 0.4660 0.0088
7 14 5 1.3599 0.0455
7 14 6 -0.2112 -0.0177
7 14 7 -0.1226 -0.0456
7 14 8 -1.5934 0.0449
7 14 9 -2.0001 -0.0255
7 14 10 0.3568 -0.0797
7 14 11 1.4052 0.0481
7 15 0 -2.2566 0.0335
7 15 1 2.9024 0.0223
7 15 2 1.4396 -0.0384
7 15 3 -4.2596 0.0057
7 15 4 2.1005 -0.0245
7 15 5 1.3899 -0.0633
7 15 6 0.6484 0.0006
7 15 7 -0.7528 -0.0722
7 15 8 -2.5146 -0.0250
7 15 9 -2.0504 0.1407
7 15 10 -0.1065 -0.0075
7 16 0 0.9603 -0.1146
7 16 1 3.6048 -0.0242
7 16 2 -0.3337 -0.0202
7 16 3 0.3242 -0.0158
7 16 4 -1.1077 0.0099
7 16 5 -0.6733 -0.1243
7 16 6 1.0568 0.0229
7 16 7 0.0796 0.1071
7 16 8 0.4321 0.0444
7 17 0 -3.0365 -0.0767
7 17 1 0.5494 -0.1553
7 17 2 7.6240 0.0185
7 17 3 -3.5920 0.0540
7 17 4 -1.1047 0.0833
7 17 5 4.0626 0.1154
7 17 6 -0.6546 0.0510
7 17 7 0.6490 0.0061
7 18 0 -0.0761 -0.0141
7 18 1 3.0393 0.0015
7 18 2 -3.7914 -0.0389
7 18 3 2.1031 0.0025
7 18 4 2.8482 0.1103
7 19 0 -0.2838 0.1227
8 0 0 5.5893 -1.1138
8 0 2 -0.0930 -0.1618
8 0 4 0.8641 -0.0630
8 0 6 -3.0661 0.0015
8 0 8 0.5003 0.0145
8 0 10 3.4206 0.0151
8 0 12 -1.9774 0.0024
8 0 14 3.9314 -0.0140
8 1 0 1.5978 0.0852
8 1 1 1.3827 -0.2694
8 1 2 -0.5141 -0.1811
8 1 3 2.2797 -0.2088
8 1 4 0.0967 -0.0917
8 1 5 -3.0133 0.0116
8 1 6 2.5888 -0.0406
8 1 7 0.2288 0.0232
8 1 8 -0.7388 -0.0139
8 1 9 -1.6198 -0.0471
8 1 10 -3.2878 -0.0309
8 1 11 3.9316 -0.0226
8 1 12 2.2972 -0.0009
8 1 13 -1.9068 -0.0113
8 1 14 -2.6119 -0.0310
8 1 15 1.5279 0.0747
8 2 0 2.7561 -0.1804
8 2 1 2.7057 -0.1055
8 2 2 1.9196 0.1021
8 2 3 1.4477 -0.1621
8 2 4 1.5969 -0.0402
8 2 5 1.5122 -0.1107
8 2 6 -5.7448 -0.0853
8 2 7 -3.1728 -0.0663
8 2 8 -0.6739 -0.0094
8 2 9 -0.5792 -0.0283
8 2 10 5.7665 -0.0315
8 2 11 0.7818 -0.0697
8 2 12 -5.3415 -0.0346
8 2 13 -1.9552 -0.0596
8 2 14 1.8305 -0.0574
8 2 15 1.9643 0.0022
8 3 0 -3.0639 0.2062
8 3 1 3.5117 0.1271
8 3 2 4.0483 0.0119
8 3 3 0.4746 -0.0346
8 3 4 1.2380 -0.0598
8 3 5 -3.7460 -0.0227
8 3 6 -1.6387 -0.0758
8 3 7 0.4675 -0.0116
8 3 8 -1.6018 -0.1225
8 3 9 2.7220 -0.0529
8 3 10 -0.5229 -0.1044
8 3 11 -2.0325 -0.0224
8 3 12 -0.2222 -0.0043
8 3 13 -0.1906 -0.0520
8 3 14 2.7672 -0.1273
8 3 15 1.6836 0.0234
8 4 0 -3.4810 -0.1061
8 4 1 -0.7022 0.1491
8 4 2 1.0472 0.0703
8 4 3 0.3676 0.0067
8 4 4 1.1542 0.0860
8 4 5 5.1836 -0.0489
8 4 6 2.0233 -0.0074
8 4 7 -4.1823 -0.0556
8 4 8 -1.7503 -0.0418
8 4 9 -3.1296 -0.0225
8 4 10 0.0688 -0.0035
8 4 11 4.8119 -0.0920
8 4 12 2.1029 0.0288
8 4 13 -1.5507 0.0027
8 4 14 -1.6669 -0.0979
8 5 0 -4.1695 0.0337
8 5 1 -0.2854 -0.0041
8 5 2 4.8958 -0.0446
8 5 3 -2.8675 0.0347
8 5 4 0.5109 0.0423
8 5 5 3.4674 0.0694
8 5 6 1.9449 0.0311
8 5 7 2.6316 0.1270
8 5 8 -6.0518 -0.0708
8 5 9 -3.2677 0.0018
8 5 10 4.8761 0.0418
8 5 11 2.6426 -0.0569
8 5 12 -1.0808 0.0392
8 5 13 -5.3753 0.0619
8 5 14 -3.0577 -0.0986
8 6 0 -0.0373 -0.0165
8 6 1 -1.4509 -0.0325
8 6 2 -0.8296 0.1082
8 6 3 1.0801 -0.0688
8 6 4 -1.5813 0.1012
8 6 5 0.7664 0.0127
8 6 6 2.1279 0.0435
8 6 7 0.4706 0.0809
8 6 8 1.2128 0.0433
8 6 9 0.4101 -0.0057
8 6 10 -3.7168 0.0433
8 6 11 -3.9670 -0.0560
8 6 12 1.0930 0.0063
8 6 13 3.1407 0.1338
8 6 14 -1.8352 0.0123
8 7 0 -3.6964 0.0333
8 7 1 -2.3714 0.0196
8 7 2 6.2941 -0.0422
8 7 3 -2.2147 0.0553
8 7 4 -6.0941 -0.0259
8 7 5 0.6451 0.0382
8 7 6 1.2953 -0.0073
8 7 7 3.6481 0.0533
8 7 8 2.4312 -0.0264
8 7 9 -5.5959 -0.0021
8 7 10 -2.1783 0.0407
8 7 11 2.2871 -0.0217
8 7 12 2.3288 0.0355
8 7 13 0.5239 0.1118
8 8 0 -1.4128 -0.0274
8 8 1 1.8295 -0.0022
8 8 2 -2.1927 0.0130
8 8 3 -1.8643 -0.0530
8 8 4 -0.9153 0.0098
8 8 5 2.4196 -0.0184
8 8 6 -0.4687 0.0147
8 8 7 -2.9906 -0.0087
8 8 8 1.8205 -0.0038
8 8 9 3.7506 -0.0093
8 8 10 0.6628 0.0307
8 8 11 -2.7076 -0.0434
8 8 12 -0.8022 0.0045
8 8 13 3.3012 0.2110
8 9 0 1.6359 0.0181
8 9 1 -1.0705 -0.0519
8 9 2 1.7366 -0.0788
8 9 3 -0.5951 0.0164
8 9 4 -2.4964 -0.0312
8 9 5 -1.5514 0.0331
8 9 6 0.9238 0.0149
8 9 7 1.0149 -0.0257
8 9 8 0.2530 -0.0674
8 9 9 1.3615 0.0123
8 9 10 0.7872 0.0112
8 9 11 0.3244 -0.0703
8 9 12 -1.7359 0.0125
8 10 0 2.4151 0.0772
8 10 1 3.4486 -0.0323
8 10 2 0.0340 -0.0065
8 10 3 0.0292 -0.0454
8 10 4 -4.3506 -0.0511
8 10 5 -0.8965 -0.0685
8 10 6 4.0002 -0.0170
8 10 7 -3.0980 0.0168
8 10 8 0.0631 -0.0067
8 10 9 3.1921 -0.0239
8 10 10 0.0072 0.0253
8 10 11 -2.4345 -0.0605
8 11 0 1.0829 -0.0051
8 11 1 0.9573 0.0009
8 11 2 3.4091 -0.0418
8 11 3 -1.8321 -0.0338
8 11 4 -1.1356 -0.0856
8 11 5 2.0280 -0.0381
8 11 6 -3.4239 0.0231
8 11 7 0.8663 -0.0218
8 11 8 0.7396 0.0636
8 11 9 -2.9432 0.0918
8 11 10 0.4948 -0.0745
8 11 11 2.7069 -0.1457
8 12 0 0.8346 0.0130
8 12 1 5.0199 0.0088
8 12 2 0.8132 0.0249
8 12 3 -0.2562 -0.0123
8 12 4 1.5450 0.0381
8 12 5 -3.8747 0.0702
8 12 6 -0.8042 -0.0367
8 12 7 0.1058 -0.0471
8 12 8 -1.5392 0.0129
8 12 9 2.4670 0.0080
8 12 10 0.9164 0.0260
8 13 0 0.0762 0.0559
8 13 1 3.3071 0.0464
8 13 2 -0.9448 0.0522
8 13 3 -0.5190 0.0938
8 13 4 -3.1082 -0.0013
8 13 5 2.4275 -0.0130
8 13 6 1.5597 -0.0050
8 13 7 -3.8418 -0.1502
8 13 8 1.6592 -0.0863
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8 14 1 1.4676 0.0058
8 14 2 3.5156 -0.0572
8 14 3 -0.5084 -0.0363
8 14 4 -0.6295 -0.0084
8 14 5 0.8830 -0.0001
8 14 6 -2.0461 0.0101
8 14 7 -0.3638 -0.0843
8 15 0 -2.7845 -0.0811
8 15 1 1.8567 -0.0980
8 15 2 4.8326 -0.0543
8 15 3 -0.7776 -0.0446
8 15 4 0.2054 0.0035
8 15 5 -1.2674 -0.0479
8 16 0 0.9657 0.0258
8 16 1 -0.4431 -0.0140
8 16 2 0.5387 -0.0540
8 16 3 3.1450 -0.1212
9 0 0 -1.3885 0.7703
9 0 2 1.9512 0.1128
9 0 4 2.3652 -0.0295
9 0 6 0.2841 -0.1139
9 0 8 -0.5553 -0.0742
9 0 10 -4.4687 -0.0502
9 1 0 -2.5182 0.0714
9 1 1 -0.7524 0.2394
9 1 2 0.1731 0.2533
9 1 3 6.5578 0.0840
9 1 4 4.6536 0.1007
9 1 5 -3.1942 -0.0307
9 1 6 -4.4554 0.0250
9 1 7 0.9268 -0.1169
9 1 8 -0.9737 -0.0618
9 1 9 -1.8340 -0.0442
9 1 10 2.5184 0.0316
9 1 11 -0.7712 -0.0260
9 2 0 -3.5896 0.2127
9 2 1 -2.8306 0.1589
9 2 2 2.0063 -0.0076
9 2 3 2.2550 0.2061
9 2 4 3.2987 -0.0026
9 2 5 -1.3050 0.0661
9 2 6 -2.8866 0.0673
9 2 7 2.3515 0.0759
9 2 8 1.6972 -0.0387
9 2 9 -1.3556 0.0395
9 2 10 -2.4860 -0.0708
9 2 11 -0.3030 -0.1297
9 3 0 -1.6213 -0.0923
9 3 1 -1.8183 -0.0760
9 3 2 -5.9012 0.0818
9 3 3 -0.7614 0.0696
9 3 4 5.8203 0.1037
9 3 5 3.5316 0.0183
9 3 6 1.2605 0.0904
9 3 7 2.1377 0.0359
9 3 8 0.2547 0.0281
9 3 9 -4.9299 0.0617
9 3 10 -2.1104 0.1216
9 3 11 2.4298 -0.0598
9 4 0 3.8862 0.0406
9 4 1 -4.4612 -0.0443
9 4 2 -1.3104 -0.0404
9 4 3 1.9763 0.0476
9 4 4 -0.1677 -0.0236
9 4 5 1.6915 0.0461
9 4 6 1.7132 -0.0237
9 4 7 1.9303 0.0969
9 4 8 0.7042 0.0710
9 4 9 -1.8722 0.0716
9 4 10 -1.7090 0.1012
9 4 11 -0.5229 -0.0312
9 5 0 -0.1382 0.0244
9 5 1 2.0935 -0.0724
9 5 2 -0.5632 0.1045
9 5 3 -3.3144 -0.0896
9 5 4 0.8182 0.0116
9 5 5 1.5038 0.0592
9 5 6 -3.0332 -0.0309
9 5 7 0.3969 -0.0633
9 5 8 3.9797 0.0715
9 5 9 1.7129 -0.0125
9 5 10 -2.5338 0.0473
9 6 0 2.2926 -0.0057
9 6 1 -1.3406 0.0139
9 6 2 0.8428 -0.0194
9 6 3 4.2397 0.0911
9 6 4 -6.3071 -0.1279
9 6 5 -3.6072 0.0606
9 6 6 4.5716 -0.0215
9 6 7 0.6919 -0.0713
9 6 8 0.0856 -0.0122
9 6 9 -1.6318 -0.1050
9 6 10 1.0407 0.0082
9 7 0 -0.3617 -0.0269
9 7 1 4.0345 -0.0458
9 7 2 -0.0189 0.0520
9 7 3 -5.1651 -0.0140
9 7 4 -0.7563 -0.0215
9 7 5 3.9371 -0.0234
9 7 6 2.1279 0.0096
9 7 7 -0.8736 -0.0702
9 7 8 -3.6856 -0.0050
9 7 9 0.9904 -0.0373
9 8 0 6.3809 0.0263
9 8 1 -2.5206 -0.0228
9 8 2 -3.6659 -0.0358
9 8 3 9.1042 0.0870
9 8 4 -2.2700 -0.0820
9 8 5 -8.2471 -0.0182
9 8 6 7.4514 0.0421
9 8 7 3.6887 0.0042
9 8 8 -3.9043 0.0359
9 8 9 -1.9444 -0.1347
9 9 0 -0.1711 0.0270
9 9 1 3.2867 0.0070
9 9 2 7.8523 0.0174
9 9 3 -1.4082 -0.0121
9 9 4 -7.6658 0.0963
9 9 5 -1.8707 -0.0246
9 9 6 2.6191 -0.1026
9 9 7 3.8293 0.0436
9 9 8 1.6216 0.1101
9 10 0 3.0547 -0.0211
9 10 1 4.1784 0.0715
9 10 2 -3.1971 0.0162
9 10 3 1.5653 0.0423
9 10 4 2.0290 -0.0077
9 10 5 -5.5913 -0.0190
9 10 6 -1.0481 -0.0007
9 10 7 5.3026 0.0077
9 11 0 1.0164 0.0049
9 11 1 1.4757 0.0438
9 11 2 2.7897 -0.0296
9 11 3 5.2840 -0.0418
9 11 4 -0.6680 0.1408
9 11 5 -7.5991 0.1286
9 12 0 -0.9362 0.0530
9 12 1 1.4190 0.0140
9 12 2 0.2260 0.0250
9 12 3 3.0344 0.0864
9 12 4 -2.5233 -0.0027
9 13 0 -2.2388 -0.0262
9 13 1 1.1943 0.1087
9 13 2 1.8582 -0.0288
10 0 0 -3.6255 -0.2261
10 0 2 2.5552 0.0244
10 0 4 3.9973 0.0989
10 0 6 -4.2699 0.1914
10 1 0 -3.5106 -0.0707
10 1 1 0.9272 -0.0637
10 1 2 0.5286 -0.1487
10 1 3 -1.0916 0.0320
10 1 4 0.1700 -0.0671
10 1 5 2.1065 0.0267
10 1 6 0.1566 0.0338
10 2 0 1.7698 -0.0731
10 2 1 -4.2094 -0.1209
10 2 2 -3.4051 -0.0052
10 2 3 0.7462 -0.1372
10 2 4 -0.4875 0.0008
10 2 5 4.3991 0.0046
10 2 6 4.3395 0.0594
10 3 0 -2.0304 -0.0189
10 3 1 -3.0396 0.0371
10 3 2 4.0941 -0.0331
10 3 3 -0.9832 -0.0292
10 3 4 -1.5347 -0.0632
10 3 5 3.1999 0.0060
10 3 6 0.3176 -0.1500
10 4 0 -0.6357 0.0288
10 4 1 0.4547 -0.0393
10 4 2 -1.8957 0.0472
10 4 3 2.4471 -0.0947
10 4 4 -0.4964 -0.0525
10 4 5 -1.5657 0.0286
10 5 0 0.6918 -0.0222
10 5 1 -2.6332 0.0346
10 5 2 0.6636 -0.0883
10 5 3 1.6232 0.1205
10 5 4 -1.9183 -0.0419
10 5 5 -0.1785 -0.0532
10 6 0 -0.1181 0.0871
10 6 1 1.0296 -0.0158
10 6 2 -3.2444 -0.0120
10 6 3 -0.1871 0.0398
10 6 4 2.2909 0.0184
10 7 0 1.2373 0.0252
10 7 1 -0.9704 0.1299
10 7 2 -2.1351 -0.0857
10 7 3 1.4256 -0.0107
10 8 0 -3.7517 0.0459
10 8 1 2.5113 0.0543
10 8 2 3.6099 -0.0199
10 9 0 1.0978 -0.0943
0 0 0 0.0 0.0
;
_iucr_refine_fcf_details
;
data_NS4606
_computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)'
_shelx_refln_list_code 4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 1 21/c 1'
_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_Int_Tables_number 14
_cell_length_a 8.1275(9)
_cell_length_b 18.887(2)
_cell_length_c 21.237(3)
_cell_angle_alpha 90
_cell_angle_beta 99.453(4)
_cell_angle_gamma 90
_cell_volume 3215.7(6)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_F_squared_weight
_refln_observed_status
-10 0 2 11.150 -23.183 196.979 14.155 o
-10 0 4 426.847 347.970 133.362 23.081 o
-10 0 6 19.896 -77.403 77.308 91.807 o
-10 0 8 306.673 249.246 181.847 15.188 o
-10 0 10 8.056 -207.017 107.002 47.969 o
-10 0 12 144.544 122.213 118.150 37.457 o
-10 0 14 1061.920 1158.720 255.227 4.981 o
-10 1 1 11.530 -85.570 116.127 40.724 o
-10 1 2 3.393 -48.285 139.232 28.334 o
-10 1 3 21.578 50.891 96.375 58.898 o
-10 1 4 40.635 -112.394 94.822 60.909 o
-10 1 5 22.153 -7.094 112.317 43.513 o
-10 1 6 41.892 -172.653 57.637 163.940 o
-10 1 7 0.148 -59.031 111.776 43.964 o
-10 1 8 3.629 -40.981 67.573 120.289 o
-10 1 9 1.765 -127.589 91.671 65.361 o
-10 1 10 24.042 -67.620 80.260 85.145 o
-10 1 11 73.683 133.562 81.651 78.454 o
-10 1 12 23.223 -55.602 72.355 104.744 o
-10 1 13 86.654 83.452 91.811 63.101 o
-10 1 14 9.673 -195.571 79.778 86.281 o
-10 1 15 2.031 -130.475 138.460 28.651 o
-10 2 1 25.625 36.423 88.382 70.026 o
-10 2 2 28.238 -61.921 169.503 19.109 o
-10 2 3 32.983 10.146 90.334 67.115 o
-10 2 4 28.755 -98.054 91.877 64.965 o
-10 2 5 89.906 -178.563 77.567 89.348 o
-10 2 6 9.094 -55.786 88.014 70.893 o
-10 2 7 134.779 128.443 122.079 35.289 o
-10 2 8 85.007 233.129 65.150 111.200 o
-10 2 9 71.747 67.293 72.695 100.415 o
-10 2 10 64.076 203.892 78.460 82.859 o
-10 2 11 32.670 -46.313 66.372 124.199 o
-10 2 12 13.373 -44.119 68.001 118.710 o
-10 2 13 26.532 57.570 87.506 71.247 o
-10 2 14 172.023 192.652 82.105 69.106 o
-10 3 1 27.139 -158.690 133.380 30.854 o
-10 3 2 70.575 -85.606 171.346 18.657 o
-10 3 3 17.833 35.199 109.308 45.889 o
-10 3 4 47.481 -91.131 84.322 76.856 o
-10 3 5 45.693 28.843 78.318 88.684 o
-10 3 6 150.923 57.719 87.321 67.339 o
-10 3 7 4.629 -155.308 94.848 61.053 o
-10 3 8 39.168 -169.549 110.110 45.211 o
-10 3 9 55.400 89.351 69.665 109.363 o
-10 3 10 13.031 82.545 113.603 42.392 o
-10 3 11 83.776 163.937 76.858 86.182 o
-10 3 12 19.720 71.681 71.066 107.626 o
-10 3 13 17.678 116.282 81.421 81.623 o
-10 3 14 1.741 -123.720 118.064 39.405 o
-10 4 1 194.784 1.134 110.949 42.486 o
-10 4 2 6.743 -160.590 110.127 45.286 o
-10 4 3 141.317 37.287 97.489 55.351 o
-10 4 4 5.771 -57.427 125.178 35.053 o
-10 4 5 281.734 263.618 88.378 51.495 o
-10 4 6 16.885 -60.853 100.636 54.210 o
-10 4 7 22.963 -138.292 82.443 80.712 o
-10 4 8 43.338 34.618 94.213 61.459 o
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10 5 5 7.605 -108.376 120.854 37.604 o
10 6 0 14.107 -143.056 90.680 66.772 o
10 6 1 93.118 21.637 111.381 43.654 o
10 6 2 9.087 19.925 109.491 45.794 o
10 6 3 43.196 -48.887 101.602 53.053 o
10 6 4 0.003 -36.243 95.665 60.018 o
10 7 0 243.513 314.990 125.336 29.830 o
10 7 1 5.566 -236.875 110.911 44.650 o
10 7 2 52.602 -113.796 99.458 55.277 o
10 7 3 27.168 -163.497 96.903 58.419 o
10 8 0 5.194 -238.472 98.494 56.617 o
10 8 1 22.730 14.892 111.025 44.505 o
10 8 2 68.937 169.995 144.113 25.942 o
10 9 0 33.457 85.131 202.696 13.337 o
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 1.62421(10) 0.54548(4) 0.01220(4) 0.0397(3) Uani 1.000000 1 . . .
C1 C 0.5370(10) 0.5784(4) 0.3844(4) 0.0547(19) Uani 1.000000 1 . . .
Cu2 Cu 0.5 0.5 0.5 0.0653(5) Uani 1.000000 2 S T P
C2 C 0.6600(10) 0.6121(4) 0.3477(4) 0.056(2) Uani 1.000000 1 . . .
C3 C 0.8264(12) 0.6128(6) 0.3721(5) 0.086(3) Uani 1.000000 1 . . .
H3 H 0.8644(12) 0.5904(6) 0.4119(5) 0.104(4) Uiso 1.000000 1 R . .
C4 C 0.9383(12) 0.6448(6) 0.3406(5) 0.090(3) Uani 1.000000 1 . . .
H4 H 1.0527(12) 0.6451(6) 0.3594(5) 0.108(4) Uiso 1.000000 1 R . .
C5 C 0.8919(9) 0.6767(4) 0.2829(4) 0.0521(18) Uani 1.000000 1 . . .
C6 C 0.7249(11) 0.6732(5) 0.2559(5) 0.075(3) Uani 1.000000 1 . . .
H6 H 0.6881(11) 0.6932(5) 0.2150(5) 0.090(3) Uiso 1.000000 1 R . .
C7 C 0.6124(11) 0.6408(5) 0.2882(4) 0.076(3) Uani 1.000000 1 . . .
H7 H 0.4986(11) 0.6382(5) 0.2688(4) 0.091(3) Uiso 1.000000 1 R . .
C8 C 1.0971(9) 0.7672(4) 0.2878(4) 0.058(2) Uani 1.000000 1 . . .
C9 C 1.2548(9) 0.7543(4) 0.3228(4) 0.0559(19) Uani 1.000000 1 . . .
H9 H 1.3066(9) 0.7095(4) 0.3203(4) 0.067(2) Uiso 1.000000 1 R . .
C10 C 1.3360(10) 0.8071(4) 0.3614(4) 0.0534(19) Uani 1.000000 1 . . .
H10 H 1.4419(10) 0.7978(4) 0.3864(4) 0.064(2) Uiso 1.000000 1 R . .
C11 C 1.2639(9) 0.8732(4) 0.3639(4) 0.0522(18) Uani 1.000000 1 . . .
C12 C 1.1095(10) 0.8861(4) 0.3287(4) 0.068(2) Uani 1.000000 1 . . .
H12 H 1.0591(10) 0.9312(4) 0.3309(4) 0.081(3) Uiso 1.000000 1 R . .
C15 C 1.0902(9) 0.6756(4) 0.2067(4) 0.0502(18) Uani 1.000000 1 . . .
C14 C 1.3487(9) 0.9265(3) 0.4108(3) 0.0451(17) Uani 1.000000 1 . . .
C13 C 1.0245(10) 0.8326(4) 0.2891(5) 0.071(2) Uani 1.000000 1 . . .
H13 H 0.9190(10) 0.8420(4) 0.2638(5) 0.085(3) Uiso 1.000000 1 R . .
C18 C 1.2530(9) 0.6036(3) 0.1195(3) 0.0443(16) Uani 1.000000 1 . . .
C17 C 1.3079(9) 0.6702(3) 0.1436(3) 0.0479(17) Uani 1.000000 1 . . .
H17 H 1.4032(9) 0.6911(3) 0.1305(3) 0.057(2) Uiso 1.000000 1 R . .
C16 C 1.2268(9) 0.7056(4) 0.1854(4) 0.0525(18) Uani 1.000000 1 . . .
H16 H 1.2644(9) 0.7512(4) 0.2001(4) 0.063(2) Uiso 1.000000 1 R . .
C19 C 1.1110(9) 0.5764(4) 0.1386(4) 0.0545(19) Uani 1.000000 1 . . .
H19 H 1.0681(9) 0.5326(4) 0.1211(4) 0.065(2) Uiso 1.000000 1 R . .
C20 C 1.0297(10) 0.6101(4) 0.1817(4) 0.061(2) Uani 1.000000 1 . . .
H20 H 0.9338(10) 0.5894(4) 0.1944(4) 0.073(3) Uiso 1.000000 1 R . .
C21 C 1.3416(8) 0.5653(3) 0.0752(3) 0.0413(15) Uani 1.000000 1 . . .
C22 C 0.3982(9) 0.6493(4) 0.5048(4) 0.0500(18) Uani 1.000000 1 . . .
H22 H 0.5084(9) 0.6582(4) 0.4972(4) 0.060(2) Uiso 1.000000 1 R . .
C23 C 0.2955(8) 0.7061(3) 0.5084(3) 0.0425(16) Uani 1.000000 1 . . .
H23 H 0.3359(8) 0.7529(3) 0.5048(3) 0.0510(19) Uiso 1.000000 1 R . .
C24 C 0.1332(8) 0.6951(3) 0.5173(3) 0.0405(16) Uani 1.000000 1 . . .
C25 C 0.0826(9) 0.6256(3) 0.5252(4) 0.0506(18) Uani 1.000000 1 . . .
H25 H -0.0270(9) 0.6158(3) 0.5330(4) 0.061(2) Uiso 1.000000 1 R . .
C26 C 0.1931(9) 0.5716(3) 0.5217(4) 0.0522(19) Uani 1.000000 1 . . .
H26 H 0.1570(9) 0.5244(3) 0.5267(4) 0.063(2) Uiso 1.000000 1 R . .
C27 C 0.0147(8) 0.7548(3) 0.5173(3) 0.0409(15) Uani 1.000000 1 . . .
C28 C 0.0313(9) 0.8143(4) 0.4827(4) 0.057(2) Uani 1.000000 1 . . .
H28 H 0.1179(9) 0.8173(4) 0.4577(4) 0.069(3) Uiso 1.000000 1 R . .
C29 C -0.0783(9) 0.8705(4) 0.4840(4) 0.056(2) Uani 1.000000 1 . . .
H29 H -0.0656(9) 0.9115(4) 0.4594(4) 0.067(2) Uiso 1.000000 1 R . .
C30 C -0.2174(9) 0.8106(3) 0.5526(4) 0.0503(18) Uani 1.000000 1 . . .
H30 H -0.3043(9) 0.8089(3) 0.5775(4) 0.060(2) Uiso 1.000000 1 R . .
C31 C -0.1120(8) 0.7528(3) 0.5529(4) 0.0505(18) Uani 1.000000 1 . . .
H31 H -0.1274(8) 0.7121(3) 0.5775(4) 0.061(2) Uiso 1.000000 1 R . .
N32 N 1.0101(7) 0.7117(3) 0.2503(3) 0.0535(16) Uani 1.000000 1 . . .
N33 N 0.3523(8) 0.5823(3) 0.5112(3) 0.0531(16) Uani 1.000000 1 . . .
N34 N -0.2002(6) 0.8685(3) 0.5185(3) 0.0409(13) Uani 1.000000 1 . . .
O35 O 0.6019(7) 0.5500(3) 0.4369(3) 0.0658(16) Uani 1.000000 1 . . .
O36 O 0.3858(8) 0.5821(3) 0.3627(3) 0.0805(18) Uani 1.000000 1 . . .
O37 O 1.4876(7) 0.9083(3) 0.4385(3) 0.0599(14) Uani 1.000000 1 . . .
O38 O 1.2745(6) 0.9836(3) 0.4181(3) 0.0580(14) Uani 1.000000 1 . . .
O39 O 1.4843(6) 0.5893(2) 0.0676(2) 0.0539(13) Uani 1.000000 1 . . .
O40 O 1.2727(6) 0.5122(2) 0.0467(3) 0.0539(13) Uani 1.000000 1 . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0422(5) 0.0293(4) 0.0505(6) -0.0129(3) 0.0161(4) -0.0008(3)
C1 0.056(5) 0.048(4) 0.067(5) 0.014(4) 0.029(4) 0.005(4)
Cu2 0.0746(9) 0.0470(7) 0.0853(11) 0.0395(7) 0.0453(8) 0.0248(7)
C2 0.058(5) 0.046(4) 0.069(6) 0.007(3) 0.020(4) 0.002(4)
C3 0.069(6) 0.104(7) 0.082(7) -0.021(6) -0.000(5) 0.031(6)
C4 0.060(6) 0.110(8) 0.096(8) -0.014(6) -0.001(5) 0.031(6)
C5 0.048(4) 0.052(4) 0.057(5) -0.005(3) 0.013(4) -0.000(4)
C6 0.052(5) 0.101(7) 0.076(6) 0.004(5) 0.025(5) 0.021(5)
C7 0.052(5) 0.106(7) 0.071(6) 0.011(5) 0.016(4) 0.032(5)
C8 0.055(5) 0.048(4) 0.076(6) -0.002(4) 0.021(4) -0.010(4)
C9 0.053(4) 0.049(4) 0.069(5) 0.002(3) 0.018(4) -0.012(4)
C10 0.060(5) 0.050(4) 0.051(5) 0.010(4) 0.012(4) -0.000(3)
C11 0.054(4) 0.045(4) 0.062(5) 0.007(3) 0.023(4) -0.010(3)
C12 0.057(5) 0.051(4) 0.092(7) 0.013(4) 0.002(5) -0.018(4)
C15 0.056(4) 0.044(4) 0.054(5) -0.005(3) 0.021(4) -0.007(3)
C14 0.059(5) 0.032(3) 0.048(4) 0.005(3) 0.019(4) -0.003(3)
C13 0.049(5) 0.060(5) 0.099(7) 0.012(4) 0.002(5) -0.021(5)
C18 0.052(4) 0.034(3) 0.050(4) -0.010(3) 0.016(3) -0.001(3)
C17 0.052(4) 0.044(4) 0.048(4) -0.011(3) 0.011(3) -0.001(3)
C16 0.065(5) 0.039(4) 0.056(5) -0.009(3) 0.020(4) -0.011(3)
C19 0.061(5) 0.048(4) 0.060(5) -0.022(4) 0.026(4) -0.018(4)
C20 0.062(5) 0.056(4) 0.070(6) -0.025(4) 0.025(4) -0.010(4)
C21 0.043(4) 0.036(3) 0.048(4) -0.012(3) 0.014(3) 0.003(3)
C22 0.045(4) 0.042(4) 0.068(5) 0.006(3) 0.026(4) 0.006(3)
C23 0.047(4) 0.036(3) 0.049(4) 0.013(3) 0.021(3) 0.003(3)
C24 0.041(4) 0.033(3) 0.051(4) 0.017(3) 0.016(3) 0.004(3)
C25 0.051(4) 0.037(3) 0.069(5) 0.017(3) 0.024(4) 0.005(3)
C26 0.048(4) 0.031(3) 0.082(6) 0.016(3) 0.023(4) 0.006(3)
C27 0.037(3) 0.030(3) 0.060(4) 0.011(3) 0.019(3) 0.002(3)
C28 0.058(5) 0.044(4) 0.082(6) 0.024(3) 0.043(4) 0.020(4)
C29 0.055(4) 0.039(4) 0.080(6) 0.021(3) 0.031(4) 0.018(3)
C30 0.045(4) 0.041(4) 0.070(5) 0.017(3) 0.027(4) 0.012(3)
C31 0.050(4) 0.037(3) 0.070(5) 0.017(3) 0.025(4) 0.013(3)
N32 0.046(3) 0.053(3) 0.065(4) -0.007(3) 0.020(3) -0.014(3)
N33 0.053(4) 0.044(3) 0.066(4) 0.022(3) 0.020(3) 0.012(3)
N34 0.041(3) 0.031(3) 0.054(4) 0.015(2) 0.019(3) -0.002(2)
O35 0.068(3) 0.059(3) 0.080(4) 0.034(3) 0.040(3) 0.027(3)
O36 0.063(4) 0.091(4) 0.096(5) 0.010(3) 0.037(3) 0.014(4)
O37 0.062(3) 0.048(3) 0.065(3) 0.018(3) -0.001(3) -0.018(2)
O38 0.056(3) 0.044(3) 0.071(4) 0.017(2) 0.001(3) -0.007(2)
O39 0.053(3) 0.045(3) 0.070(3) -0.024(2) 0.031(3) -0.018(2)
O40 0.046(3) 0.048(3) 0.073(4) -0.020(2) 0.026(3) -0.020(2)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O37 Cu1 N34 89.8(2) 4_575 4_775 ?
O38 Cu1 N34 102.2(2) 2_845 4_775 ?
O38 Cu1 O37 167.99(19) 2_845 4_575 ?
O39 Cu1 N34 95.06(19) . 4_775 ?
O39 Cu1 O37 89.0(2) . 4_575 ?
O39 Cu1 O38 90.7(2) . 2_845 ?
O40 Cu1 N34 96.40(19) 3_865 4_775 ?
O40 Cu1 O37 89.0(2) 3_865 4_575 ?
O40 Cu1 O38 88.9(2) 3_865 2_845 ?
O40 Cu1 O39 168.37(18) 3_865 . ?
O35 C1 C2 114.7(7) . . ?
O36 C1 C2 119.0(7) . . ?
O36 C1 O35 126.3(7) . . ?
N33 Cu2 N33 180.0 3_666 . ?
O35 Cu2 N33 87.9(2) 3_666 . ?
O35 Cu2 N33 92.1(2) 3_666 3_666 ?
O35 Cu2 N33 87.9(2) . 3_666 ?
O35 Cu2 N33 92.1(2) . . ?
O35 Cu2 O35 180.0 3_666 . ?
C3 C2 C1 120.5(8) . . ?
C7 C2 C1 122.3(8) . . ?
C7 C2 C3 117.2(8) . . ?
H3 C3 C2 119.4(5) . . ?
C4 C3 C2 121.3(9) . . ?
C4 C3 H3 119.4(6) . . ?
H4 C4 C3 118.9(6) . . ?
C5 C4 C3 122.1(8) . . ?
C5 C4 H4 118.9(5) . . ?
C6 C5 C4 117.3(8) . . ?
N32 C5 C4 122.0(7) . . ?
N32 C5 C6 120.8(7) . . ?
H6 C6 C5 119.9(5) . . ?
C7 C6 C5 120.2(8) . . ?
C7 C6 H6 119.9(5) . . ?
C6 C7 C2 121.7(8) . . ?
H7 C7 C2 119.1(5) . . ?
H7 C7 C6 119.1(5) . . ?
C13 C8 C9 120.6(7) . . ?
N32 C8 C9 119.7(6) . . ?
N32 C8 C13 119.8(7) . . ?
H9 C9 C8 120.2(4) . . ?
C10 C9 C8 119.7(7) . . ?
C10 C9 H9 120.2(4) . . ?
H10 C10 C9 119.7(4) . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 H10 119.7(5) . . ?
C12 C11 C10 119.6(7) . . ?
C14 C11 C10 118.6(7) . . ?
C14 C11 C12 121.4(6) . . ?
H12 C12 C11 119.7(4) . . ?
C13 C12 C11 120.6(7) . . ?
C13 C12 H12 119.7(5) . . ?
C20 C15 C16 119.1(7) . . ?
N32 C15 C16 120.2(6) . . ?
N32 C15 C20 120.7(6) . . ?
O37 C14 C11 114.4(6) . . ?
O38 C14 C11 118.7(6) . . ?
O38 C14 O37 126.9(7) . . ?
C12 C13 C8 118.9(8) . . ?
H13 C13 C8 120.5(5) . . ?
H13 C13 C12 120.5(5) . . ?
C19 C18 C17 117.2(6) . . ?
C21 C18 C17 121.1(6) . . ?
C21 C18 C19 121.8(6) . . ?
H17 C17 C18 119.4(4) . . ?
C16 C17 C18 121.2(7) . . ?
C16 C17 H17 119.4(4) . . ?
C17 C16 C15 120.7(6) . . ?
H16 C16 C15 119.6(4) . . ?
H16 C16 C17 119.6(4) . . ?
H19 C19 C18 118.6(4) . . ?
C20 C19 C18 122.8(6) . . ?
C20 C19 H19 118.6(4) . . ?
C19 C20 C15 119.0(7) . . ?
H20 C20 C15 120.5(4) . . ?
H20 C20 C19 120.5(4) . . ?
O39 C21 C18 117.2(6) . . ?
O40 C21 C18 118.5(6) . . ?
O40 C21 O39 124.3(6) . . ?
C23 C22 H22 118.2(4) . . ?
N33 C22 H22 118.2(4) . . ?
N33 C22 C23 123.7(6) . . ?
H23 C23 C22 120.1(4) . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 H23 120.1(4) . . ?
C25 C24 C23 117.8(6) . . ?
C27 C24 C23 121.4(6) . . ?
C27 C24 C25 120.8(6) . . ?
H25 C25 C24 120.5(4) . . ?
C26 C25 C24 119.0(7) . . ?
C26 C25 H25 120.5(4) . . ?
H26 C26 C25 118.4(4) . . ?
N33 C26 C25 123.2(6) . . ?
N33 C26 H26 118.4(4) . . ?
C28 C27 C24 120.4(6) . . ?
C31 C27 C24 121.6(6) . . ?
C31 C27 C28 118.0(6) . . ?
H28 C28 C27 120.0(4) . . ?
C29 C28 C27 120.0(7) . . ?
C29 C28 H28 120.0(4) . . ?
H29 C29 C28 119.0(4) . . ?
N34 C29 C28 122.0(6) . . ?
N34 C29 H29 119.0(3) . . ?
C31 C30 H30 119.0(4) . . ?
N34 C30 H30 119.0(3) . . ?
N34 C30 C31 121.9(6) . . ?
C30 C31 C27 119.6(6) . . ?
H31 C31 C27 120.2(4) . . ?
H31 C31 C30 120.2(4) . . ?
C8 N32 C5 112.1(6) . . ?
C15 N32 C5 121.2(6) . . ?
C15 N32 C8 119.1(6) . . ?
C22 N33 Cu2 122.8(5) . . ?
C26 N33 Cu2 120.6(4) . . ?
C26 N33 C22 116.5(6) . . ?
C29 N34 Cu1 119.5(4) . 4_376 ?
C30 N34 Cu1 121.8(4) . 4_376 ?
C30 N34 C29 118.5(5) . . ?
Cu2 O35 C1 130.6(5) . . ?
C14 O37 Cu1 127.4(4) . 4_576 ?
C14 O38 Cu1 117.0(5) . 2_855 ?
C21 O39 Cu1 123.8(4) . . ?
C21 O40 Cu1 123.5(4) . 3_865 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.6369(14) 3_865 ?
Cu1 N34 2.151(5) 4_775 ?
Cu1 O37 1.968(5) 4_575 ?
Cu1 O38 1.959(5) 2_845 ?
Cu1 O39 1.949(5) . ?
Cu1 O40 1.949(5) 3_865 ?
C1 C2 1.506(10) . ?
C1 O35 1.270(9) . ?
C1 O36 1.242(9) . ?
Cu2 N33 2.002(5) . ?
Cu2 N33 2.002(5) 3_666 ?
Cu2 O35 1.934(5) . ?
Cu2 O35 1.934(5) 3_666 ?
C2 C3 1.367(12) . ?
C2 C7 1.371(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.357(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(12) . ?
C5 C6 1.385(11) . ?
C5 N32 1.435(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(10) . ?
C8 C13 1.371(10) . ?
C8 N32 1.432(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(9) . ?
C11 C12 1.374(11) . ?
C11 C14 1.502(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.419(11) . ?
C15 C16 1.387(10) . ?
C15 C20 1.404(10) . ?
C15 N32 1.393(8) . ?
C14 O37 1.233(8) . ?
C14 O38 1.257(8) . ?
C13 H13 0.9500 . ?
C18 C17 1.402(9) . ?
C18 C19 1.384(9) . ?
C18 C21 1.466(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.365(10) . ?
C16 H16 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.370(10) . ?
C20 H20 0.9500 . ?
C21 O39 1.280(7) . ?
C21 O40 1.255(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(8) . ?
C22 N33 1.333(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(9) . ?
C24 C25 1.394(9) . ?
C24 C27 1.482(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(9) . ?
C26 H26 0.9500 . ?
C26 N33 1.363(9) . ?
C27 C28 1.361(9) . ?
C27 C31 1.374(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(9) . ?
C29 H29 0.9500 . ?
C29 N34 1.326(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(8) . ?
C30 N34 1.332(8) . ?
C31 H31 0.9500 . ?
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
1 0 0 1598.84 32.3
-1 0 0 1609.74 32
-1 0 0 1572.04 36
1 0 0 1613.34 29.2
-1 0 0 1634.34 29.3
-2 0 0 4.7 3.2
2 0 0 2.3 5.9
-2 0 0 8.5 4.6
2 0 0 6.2 3.2
2 0 0 5.8 3.3
-2 0 0 9.5 4.7
-3 0 0 1110.99 46
-3 0 0 1196.88 44.5
-3 0 0 1200.98 48.8
3 0 0 1166.68 47.2
3 0 0 1246.68 61.29
3 0 0 1125.39 41.6
-3 0 0 1077.89 47.1
-4 0 0 36.2 10
-4 0 0 31.9 10.9
-4 0 0 28.4 9.4
4 0 0 28.8 14.7
4 0 0 29.3 10.1
4 0 0 28.2 8.4
-4 0 0 21.1 7.9
5 0 0 48.1 14
5 0 0 46.2 12.2
-5 0 0 40 12.9
-5 0 0 49.6 15.4
-5 0 0 51.39 13.6
5 0 0 45 16.4
-5 0 0 70.09 17.7
-6 0 0 0.5 8.6
-6 0 0 -2.4 5.7
-6 0 0 4.6 9
-6 0 0 -5.8 11.2
6 0 0 8 10.2
6 0 0 4.5 8.6
-7 0 0 161.18 26.3
-7 0 0 235.18 31
-7 0 0 201.58 37.1
7 0 0 204.98 32
8 0 0 335.17 54.69
-8 0 0 437.46 37.9
-8 0 0 425.06 51.59
-8 0 0 326.97 40.1
-9 0 0 3.1 15.5
-9 0 0 53.99 20.5
-9 0 0 33.1 16.9
-10 0 0 11.1 18.7
-10 0 0 10.9 18.5
-1 -1 0 377.86 14.9
-1 -1 0 380.96 23.8
1 -1 0 385.56 13.4
1 -1 0 374.66 17.2
1 -1 0 353.86 15.7
-1 -1 0 396.96 10.7
-1 1 0 400.86 13.7
1 1 0 375.66 10.5
-1 1 0 370.06 17
-1 1 0 358.26 15.3
1 1 0 360.26 14.5
1 1 0 347.17 22.6
-2 -1 0 51.19 13.1
2 -1 0 41.6 10
2 -1 0 30.4 8.9
2 -1 0 39.1 8.8
-2 -1 0 24.7 7.4
-2 -1 0 23.1 5.3
-2 1 0 27.3 7.1
-2 1 0 30.1 7
2 1 0 18 5
-2 1 0 27.7 7.4
-2 1 0 22.6 6.5
2 1 0 31.1 11.5
3 -1 0 5.6 4.1
3 -1 0 5.4 3.9
-3 -1 0 4.9 5.6
-3 -1 0 2.8 4
3 -1 0 -1.8 5.1
-3 1 0 14.5 5.3
3 1 0 5.8 3.6
-3 1 0 2.4 3.1
-3 1 0 -0.6 3.5
-3 1 0 6 4.3
3 1 0 9.2 7.9
-4 -1 0 314.27 29.2
-4 -1 0 268.77 27
-4 -1 0 303.07 23.7
4 -1 0 307.07 27.9
-4 -1 0 287.87 31.1
4 -1 0 336.37 36.4
4 -1 0 338.57 28.2
4 1 0 293.87 26.6
4 1 0 320.57 24.2
-4 1 0 278.77 28.1
-4 1 0 268.47 25.3
-4 1 0 296.47 26.2
4 1 0 313.07 38.8
-4 1 0 312.77 27.9
-5 -1 0 78.69 15.8
-5 -1 0 80.49 21.9
5 -1 0 52.49 13.5
-5 -1 0 52.49 14
-5 -1 0 81.69 19.5
5 -1 0 71.19 15.5
-5 1 0 71.89 18.3
-5 1 0 78.59 18.3
-5 1 0 68.19 16.4
-5 1 0 81.59 18.9
5 1 0 72.09 18
5 1 0 70.89 15
5 1 0 78.69 21.8
-6 -1 0 15 9
6 -1 0 27.7 16.7
-6 -1 0 14.3 10.3
-6 -1 0 -1.5 8.3
6 -1 0 27.2 10.7
-6 -1 0 13.9 13.3
6 1 0 48.5 16.6
-6 1 0 5 8.3
-6 1 0 28.6 15.1
6 1 0 27 10.9
-6 1 0 31.9 13.2
-7 -1 0 86.29 24.3
-7 -1 0 9.6 8.2
-7 -1 0 14.7 10.5
7 1 0 16.7 9.6
-7 1 0 12 9.8
-7 1 0 12.5 15.1
-7 1 0 21 12.9
-7 1 0 11.2 11
8 -1 0 11.9 28.3
-8 -1 0 31.5 11.6
-8 -1 0 13.6 11.1
-8 1 0 9.6 10.6
-8 1 0 20.4 10.2
-8 1 0 13.6 11.4
-9 -1 0 0.1 13.4
-9 -1 0 10.5 13.2
-9 1 0 11.4 20.3
-9 1 0 1.5 15.1
-10 -1 0 11.5 17.7
-10 -1 0 -23.6 18
-10 1 0 -0.6 17.6
-10 1 0 -17.3 19.4
1 -2 0 8768.82 93.89
1 -2 0 9084.79 91.39
-1 -2 0 8820.92 73.99
1 -2 0 8579.84 60.89
-1 -2 0 8481.35 133.49
-1 2 0 9020.1 95.89
-1 2 0 8847.92 62.59
1 2 0 9152.88 74.69
-1 2 0 8791.92 88.69
1 2 0 8570.94 128.59
2 -2 0 0.9 3.3
-2 -2 0 1.9 2.8
-2 -2 0 0.7 5.8
2 -2 0 4.9 3.4
2 -2 0 3.3 3
-2 -2 0 1.5 2
-2 2 0 -1.6 2.8
-2 2 0 3.6 3.6
-2 2 0 -1.2 3.2
2 2 0 2.3 7.1
2 2 0 -2.3 1.8
2 2 0 2.2 1.8
-2 2 0 1.3 3.1
-3 -2 0 4.8 7.7
3 -2 0 9.6 5.3
-3 -2 0 8.7 5.6
3 -2 0 19.3 7.8
-3 -2 0 7.2 4.1
-3 2 0 4.4 4
-3 2 0 12.7 6.1
-3 2 0 12.7 6.6
3 2 0 13.1 5.8
3 2 0 12 9.8
-3 2 0 -0.3 2.5
3 2 0 6.2 3.4
-4 -2 0 91.19 16.7
4 -2 0 82.09 17.9
-4 -2 0 115.39 27.4
4 -2 0 118.79 23.3
-4 -2 0 126.39 13.8
-4 2 0 133.99 17.5
4 2 0 126.39 21.4
-4 2 0 90.79 16.6
4 2 0 126.89 14.4
-4 2 0 95.59 18.2
4 2 0 108.39 26.2
-4 2 0 94.39 19.3
-5 -2 0 7 5.7
-5 -2 0 17.3 7
5 -2 0 -3 7
5 -2 0 -10.2 9.9
-5 2 0 16.7 8.5
-5 2 0 8.9 7.3
-5 2 0 3.1 4.9
5 2 0 11.9 11.6
-5 2 0 -4.8 4.7
5 2 0 -5.3 5.3
-6 -2 0 43.4 16.4
-6 -2 0 21.7 10
6 -2 0 16.5 18.7
6 -2 0 12.8 11.5
-6 -2 0 18.8 8.9
-6 -2 0 28.3 14.9
-6 2 0 30.5 10.8
6 2 0 22.2 9.5
-6 2 0 24.5 14.9
6 2 0 45.5 19.7
-6 2 0 22.1 12.2
-6 2 0 15.1 10.6
-7 -2 0 145.69 28
-7 -2 0 138.59 23.9
-7 -2 0 148.09 30.6
7 -2 0 158.48 44.5
-7 2 0 213.88 28.3
-7 2 0 116.09 29
-7 2 0 140.79 29.4
7 2 0 153.78 24
-8 -2 0 89.59 26.2
-8 -2 0 100.19 19.3
-8 -2 0 31.3 15.1
8 -2 0 159.08 57.09
-8 2 0 76.29 23.3
-8 2 0 62.79 17.2
-8 2 0 34.4 19.3
8 2 0 98.89 29.1
-9 -2 0 84.49 29
-9 -2 0 94.39 23.3
-9 -2 0 127.89 33.6
-9 2 0 91.59 18.7
-9 2 0 82.39 23.4
-9 2 0 75.89 30.1
-10 -2 0 -24.6 15.5
-10 -2 0 21.2 12.1
-10 2 0 20.8 19.7
-10 2 0 -19.1 13.5
0 -3 0 0.7 2.2
0 -3 0 0.6 1.8
0 -3 0 1.6 2.6
0 3 0 -0.9 1.5
0 3 0 -0.4 3
0 3 0 0.6 1.7
1 -3 0 405.26 22.4
1 -3 0 442.96 23.8
-1 -3 0 441.46 22.3
1 -3 0 406.96 24.7
1 -3 0 411.46 15.1
-1 -3 0 410.16 34.9
-1 -3 0 438.26 19
-1 3 0 409.26 13.5
-1 3 0 418.96 22.7
1 3 0 429.16 32.2
1 3 0 388.66 17.6
-1 3 0 443.26 24.2
-2 -3 0 538.95 26.2
2 -3 0 503.85 29.8
2 -3 0 552.54 21.6
-2 -3 0 570.04 46
2 -3 0 525.85 29.5
-2 3 0 571.44 31.5
-2 3 0 516.95 21.8
-2 3 0 559.74 32.4
-2 3 0 558.04 28.9
2 3 0 580.94 26.7
2 3 0 554.54 43.1
-3 -3 0 64.39 7.2
-3 -3 0 85.19 23.1
-3 -3 0 58.09 11.4
3 -3 0 59.69 13.9
3 -3 0 75.19 15.4
3 3 0 50.19 17.8
-3 3 0 58.39 14
-3 3 0 73.49 12.6
-3 3 0 60.39 11.8
3 3 0 71.99 13.4
3 3 0 68.09 8
-3 3 0 36.3 10.7
-4 -3 0 22.1 15
4 -3 0 19.9 7.5
-4 -3 0 11.8 6.2
4 -3 0 17.2 8.3
4 3 0 28.6 15.5
-4 3 0 6.8 5.2
-4 3 0 6.3 5.7
-4 3 0 -0.8 4.1
4 3 0 6.1 6.1
4 3 0 6.3 4.5
-4 3 0 2.1 4.9
-5 -3 0 23.8 14
-5 -3 0 -8.5 5.6
5 -3 0 1.4 9.9
5 -3 0 -0.4 6.3
-5 -3 0 14.5 12.4
-5 -3 0 18.1 5.8
-5 3 0 8.2 9.4
-5 3 0 7.3 6.5
-5 3 0 6.4 6.1
5 3 0 21.8 5.2
5 3 0 6.8 7.1
-5 3 0 18.1 10.2
5 3 0 -21.7 10
6 -3 0 132.79 33.7
6 -3 0 137.09 25.1
-6 -3 0 92.79 22
-6 -3 0 147.09 19
-6 -3 0 105.79 27.4
6 3 0 133.89 25.5
6 3 0 148.59 34.1
-6 3 0 130.69 25.2
-6 3 0 110.89 25
6 3 0 119.29 18.8
-6 3 0 134.99 29
-6 3 0 107.19 21.4
-7 -3 0 15 9.9
-7 -3 0 7.3 10.2
7 -3 0 30.5 19.3
-7 3 0 20.2 15.1
-7 3 0 16.1 11.8
-7 3 0 28.5 11.6
-7 3 0 2.5 11.1
-8 -3 0 22.3 15
-8 -3 0 31.7 11.1
-8 -3 0 20.3 19.7
-8 3 0 2.1 15
8 3 0 48.6 27
-8 3 0 27.3 15.1
-8 3 0 0.8 11.4
-9 -3 0 -9.7 11
-9 -3 0 16.3 18.9
-9 -3 0 -3.3 14.9
-9 3 0 -17.9 11.9
-9 3 0 -13.5 13
-9 3 0 -7.7 14.2
-10 -3 0 2.1 19
-10 3 0 -36.7 24.5
-10 3 0 11.4 20.4
0 -4 0 764.32 43.8
0 -4 0 780.72 27.5
0 -4 0 730.33 32.5
0 4 0 779.62 28.1
0 4 0 744.53 41.1
0 4 0 746.73 32.5
1 -4 0 99.29 8.5
-1 -4 0 130.19 14.1
-1 -4 0 107.89 13.4
1 -4 0 91.09 16.2
1 -4 0 121.19 14.4
1 -4 0 116.19 13.4
-1 -4 0 80.99 18.9
1 4 0 100.19 7.1
-1 4 0 108.59 13.7
-1 4 0 107.59 13.5
1 4 0 106.29 11.3
-1 4 0 115.99 15
-1 4 0 115.89 8.5
1 4 0 109.29 12.5
1 4 0 106.49 20.1
-2 -4 0 161.88 16.6
2 -4 0 144.59 16.9
-2 -4 0 140.89 27.6
2 -4 0 155.78 18.1
2 -4 0 150.48 17.7
2 -4 0 130.69 11
-2 4 0 143.89 17.7
2 4 0 104.29 22.1
-2 4 0 149.49 16.7
-2 4 0 142.19 11.4
3 -4 0 30.5 10.1
3 -4 0 41.7 9.2
-3 -4 0 29 8.1
3 -4 0 32.8 10.7
-3 -4 0 56.29 17.4
3 4 0 50.79 10.5
-3 4 0 44.6 9
-3 4 0 23.7 7.6
3 4 0 41.8 15.2
-3 4 0 24.7 9.4
-3 4 0 37.7 11.3
-4 -4 0 73.59 8.8
4 -4 0 75.59 18.6
-4 -4 0 66.29 12.7
-4 -4 0 108.89 28.5
4 -4 0 76.29 17.2
4 4 0 81.69 16
-4 4 0 82.69 14.9
-4 4 0 54.69 14.3
4 4 0 62.99 20.5
-4 4 0 62.99 15.7
-4 4 0 81.09 15.8
-5 -4 0 6.9 19.4
5 -4 0 15 7.8
-5 -4 0 7.4 5.4
5 -4 0 3.5 8.3
-5 -4 0 12.2 5.2
-5 4 0 22.1 10.6
5 4 0 12.1 5.3
-5 4 0 15.9 7.9
-5 4 0 10.3 7.4
-5 4 0 4 10.2
5 4 0 3 15.2
5 4 0 1.6 6.7
-6 -4 0 28.1 9
6 -4 0 53.79 17.5
-6 -4 0 34.4 12.8
-6 -4 0 29 19.1
-6 4 0 29 10.4
-6 4 0 20.5 11.3
-6 4 0 31 16.6
6 4 0 2.2 10.1
6 4 0 31.1 17.2
-6 4 0 30.2 12.2
-7 -4 0 4.4 7.2
7 -4 0 31.5 22.8
-7 -4 0 -10 15.8
-7 -4 0 -2.1 9.8
-7 4 0 2.8 9.5
-7 4 0 2.4 8.9
7 4 0 16 22.5
-7 4 0 16.2 12
-8 -4 0 60.89 13
-8 -4 0 74.39 21.8
-8 -4 0 74.89 22.2
-8 4 0 60.39 23
-8 4 0 46.1 19.9
-8 4 0 32.2 14.3
-8 4 0 24 21.3
-9 -4 0 -9.4 15.5
-9 -4 0 -6.3 14.6
-9 -4 0 -1.3 10.6
9 -4 0 60.29 43.5
-9 -4 0 -3.7 10.9
-9 4 0 12.9 15.8
-9 4 0 -10.5 12.2
-10 -4 0 -18 16.5
-10 -4 0 -18.1 13.4
-10 4 0 -33.9 18.3
-10 4 0 20 17.9
0 -5 0 5.6 7
0 -5 0 2.5 3.2
0 -5 0 4 2.8
0 5 0 11.5 5.8
0 5 0 8 4.1
0 5 0 3 5
-1 -5 0 14 6.5
1 -5 0 3.5 4.2
-1 -5 0 2.1 3.3
1 -5 0 6.1 3.2
-1 -5 0 16.6 10.1
1 -5 0 10.3 7
1 5 0 5.6 2.7
1 5 0 5.1 7.5
-1 5 0 7.8 5.3
1 5 0 7.3 5
1 5 0 -0.4 3.2
-1 5 0 0.7 4.7
2 -5 0 1036.4 51.49
2 -5 0 955.9 46.5
-2 -5 0 1023.6 44.5
-2 -5 0 1040.3 72.89
2 -5 0 989 47
2 -5 0 944.21 29.1
-2 -5 0 1004.1 37.7
-2 5 0 1063.09 50.49
2 5 0 1000.5 36.2
2 5 0 1018 62.99
-2 5 0 997.4 26.8
-2 5 0 1004.1 45.6
-3 -5 0 820.92 38.3
3 -5 0 809.92 47.5
-3 -5 0 901.71 43.9
3 -5 0 862.71 31
3 -5 0 811.12 45.1
3 -5 0 860.11 47.6
-3 -5 0 828.32 69.79
-3 5 0 891.31 49.9
-3 5 0 853.71 44.7
-3 5 0 814.82 49
3 5 0 921.31 40
3 5 0 847.32 63.49
-3 5 0 790.32 31.5
4 -5 0 16.1 8.1
-4 -5 0 12.8 7.4
4 -5 0 14.1 9
4 -5 0 27 11.3
-4 5 0 11.8 6.5
-4 5 0 5 6.8
-4 5 0 29.5 11.9
4 5 0 9.6 9.9
4 5 0 25 8.7
-4 5 0 17 8.8
5 -5 0 35.8 16.1
5 -5 0 46.9 12.5
-5 -5 0 37.7 12.2
-5 -5 0 84.19 25.3
5 -5 0 69.49 18.4
5 5 0 22.3 14.5
-5 5 0 31.9 10.9
5 5 0 38.1 14.1
-5 5 0 34.2 15.7
-5 5 0 35 12.4
-5 5 0 51.59 13
-6 -5 0 50.49 10.2
6 -5 0 100.39 24.9
-6 -5 0 49.6 15.8
-6 -5 0 71.69 31.2
-6 5 0 75.79 18.7
6 5 0 68.59 18.9
-6 5 0 70.09 17.7
-6 5 0 46.4 16.4
6 5 0 60.39 16.3
-6 5 0 65.29 20.2
-7 -5 0 90.29 31.4
7 -5 0 63.49 28
-7 -5 0 78.29 14.1
-7 -5 0 66.79 20
-7 5 0 72.09 20.7
-7 5 0 99.59 24.9
7 5 0 71.09 28.4
-7 5 0 107.89 25
-7 5 0 73.69 24.7
-8 -5 0 -9 7.1
-8 -5 0 7.8 9.3
-8 -5 0 -7.6 18.3
-8 -5 0 4.1 12.7
8 -5 0 7.6 30.6
-8 5 0 14.4 14.9
-8 5 0 28.6 15.3
-8 5 0 -24.3 17
-8 5 0 -1.2 11.6
-9 -5 0 2.9 14.4
-9 -5 0 -20.8 16.4
-9 -5 0 -3.1 10.6
9 -5 0 70.69 62.19
-9 -5 0 6.1 12.1
-9 5 0 16.2 18.3
-9 5 0 -7.1 15.1
-9 5 0 11 17.9
-10 -5 0 0 16.3
-10 5 0 26.8 29.6
0 -6 0 406.96 24.4
0 -6 0 408.86 30.1
0 -6 0 410.36 40.3
0 6 0 438.76 38.5
0 6 0 421.66 30
0 6 0 372.56 24.9
0 6 0 379.86 23.9
-1 -6 0 108.09 17
1 -6 0 82.89 14.6
-1 -6 0 100.69 25.4
1 -6 0 97.89 18.3
1 -6 0 118.19 11.2
1 -6 0 118.89 24
-1 -6 0 144.59 18
1 6 0 121.29 16.6
-1 6 0 127.19 16
1 6 0 120.99 11
-1 6 0 104.49 19.3
-1 6 0 113.89 16.3
1 6 0 93.89 20.6
1 6 0 133.39 15
-2 -6 0 4.3 11.6
2 -6 0 21.3 7.7
-2 -6 0 20 6.9
2 -6 0 23.8 8.9
2 -6 0 17.4 5.9
2 -6 0 0.1 7.4
-2 -6 0 13.1 6.7
2 6 0 13.1 6.4
-2 6 0 20.2 4.5
-2 6 0 6.3 5.7
2 6 0 24.6 11.2
-2 6 0 25.1 9.6
3 -6 0 46.8 14
3 -6 0 61.19 8.2
-3 -6 0 43.1 10.8
3 -6 0 36.2 11.1
3 -6 0 25.1 10.9
-3 -6 0 13.8 15
-3 -6 0 52.89 12.3
3 6 0 59.49 11.7
3 6 0 42.6 14.9
-3 6 0 40.5 7.5
-3 6 0 48.8 12.7
-3 6 0 48.6 10.8
-4 -6 0 159.68 41.1
-4 -6 0 197.78 23.1
-4 -6 0 192.48 21.8
4 -6 0 211.68 28
-4 6 0 261.37 32.1
4 6 0 184.78 33.9
-4 6 0 240.48 31
-4 6 0 238.28 26.8
4 6 0 220.58 21.6
-5 -6 0 95.39 18
5 -6 0 111.49 26.2
5 -6 0 80.29 19.9
-5 -6 0 89.39 27
-5 -6 0 99.69 19.8
5 6 0 118.69 30.9
-5 6 0 52.69 16.9
5 6 0 104.29 19.1
-5 6 0 86.59 26.5
-5 6 0 72.99 14.9
-6 -6 0 32.8 24.9
6 -6 0 -15.9 9.6
-6 -6 0 -4.6 8.9
-6 -6 0 1.4 6.4
-6 6 0 -5 9.7
6 6 0 20.6 11.9
-6 6 0 20.8 11.7
6 6 0 16.3 11.8
-6 6 0 -1.9 9.4
-6 6 0 1.4 7.5
-7 -6 0 1.5 8.2
-7 -6 0 23.7 27.8
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-1 -10 25 15.2 19.3
-1 10 25 24.3 46.9
-1 10 25 -23.5 17.8
0 -10 25 29.7 27.2
0 -10 25 11.7 41.8
0 10 25 13.8 25.6
0 10 -25 -30.5 19.9
0 10 25 24.9 50.39
0 10 -25 -30.4 18.1
-1 -10 -25 -60.89 24.4
1 -10 25 -8.1 22
1 -10 25 0.2 47.2
-1 10 -25 26.3 17.5
1 10 25 -76.89 40.8
1 10 25 17.7 21.7
3 -11 -25 -23 29
-3 -11 25 17.8 31.7
-3 -11 25 -10.5 32.7
-3 11 25 -25.2 23.3
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-2 -11 25 -63.29 35.3
2 -11 -25 66.19 35
-2 11 25 30.7 52.59
-1 -11 25 -35.8 32
-1 -11 25 -51.89 21.6
-1 11 25 41.8 26.1
-1 11 25 -8.9 54.49
1 11 -25 -14.7 22.5
0 -11 -25 7 25.8
0 -11 25 -38.3 31.4
0 -11 25 8 23.9
0 11 25 -44.7 41.5
0 11 25 1.4 24.3
0 11 -25 -19.3 23.7
0 11 -25 2.6 22.7
-5 0 26 29.3 42
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-4 0 26 15.2 41.7
-4 0 26 68.69 35.6
-3 0 26 11.9 22.3
-3 0 26 56.99 41
2 0 -26 -2.9 22.3
-2 0 26 21.2 36
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1 0 -26 48.3 26.7
-1 0 26 38.8 26.9
-1 0 26 19.2 50.19
0 0 -26 1.3 21.5
0 0 26 24.5 42
0 0 26 70.79 38.4
1 0 26 -10.1 17.6
-1 0 -26 -24.5 24.3
1 0 26 13.4 43.3
2 0 26 7.4 38.3
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-5 -1 26 -39.4 21.7
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-5 1 26 -0.7 46.8
-5 1 26 -20 22.6
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-4 1 26 -4.8 38.4
-4 1 26 -14.5 23.4
-3 -1 26 -22.3 29
-3 -1 26 10.2 27.2
-3 1 26 46.1 41.4
-3 1 26 -38.1 24.6
-2 -1 26 -15.9 23.3
2 -1 -26 -12.8 21.9
-2 -1 26 -6.4 33.1
2 1 -26 -0.6 17.4
-2 1 26 14.7 24.2
-2 1 26 5.5 39.5
1 -1 -26 1.2 17.5
-1 -1 26 -17.7 21.8
-1 -1 26 -43.5 36.7
1 1 -26 26.7 22.7
0 -1 -26 10.4 22.3
0 -1 26 -15.6 42.6
0 -1 26 -19.1 16.6
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0 1 26 -4.3 22.4
1 -1 26 28.3 41.3
1 -1 26 6.3 21.2
-1 -1 -26 -27.7 18.1
1 1 26 -33.5 36.2
1 1 26 -12.9 20.1
-1 1 -26 -27.4 19.9
2 -1 26 -14.7 42.6
2 -1 26 16.8 21.4
-2 -1 -26 -16 23
2 1 26 45.8 56.69
-2 1 -26 -35.3 24.3
2 1 26 -19.7 13.5
-5 -2 26 -15.4 25.9
-5 -2 26 11.1 41.1
-5 2 26 -46.7 25.3
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-4 -2 26 -55.09 44.5
-4 -2 26 -19.8 21.8
-4 2 26 29.5 46.3
-4 2 26 4.4 26.6
-3 -2 26 77.79 46.8
-3 -2 26 12.3 27.2
-3 2 26 5.8 25.2
-3 2 26 -17.6 37.8
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-2 -2 26 -3.4 23.8
2 -2 -26 10 21.8
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2 2 -26 13.1 21.8
-2 2 26 36.4 39.9
1 -2 -26 -1.3 18.5
-1 -2 26 64.69 44.3
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-1 2 26 -26.9 36.5
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0 -2 26 -10.1 19.8
0 -2 -26 -16.5 18.8
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-1 -2 -26 -16.3 21.6
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1 -2 26 51.79 22.8
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-1 2 -26 -6.3 24.1
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2 -2 26 -8.3 21.5
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-2 -2 -26 -4.7 28.3
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-2 2 -26 -7.7 20.2
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-5 -3 26 -29.4 35.8
-5 -3 26 -24.4 30.2
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-3 -3 26 -14.4 25
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-2 -3 26 -23.9 39.6
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-1 -3 26 -21.3 40
1 -3 -26 17.9 25.6
-1 -3 26 20.2 27.3
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-1 -3 -26 -44.4 22.2
1 -3 26 3.2 33.4
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1 3 26 -17.9 22.6
-1 3 -26 -28 20.8
-2 -3 -26 5 22.9
2 -3 26 45 29.4
2 -3 26 -2.5 41
2 3 26 -14.3 24.7
-2 3 -26 -26.9 21.2
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-5 -4 26 54.09 49.1
-5 -4 26 3.3 24.3
-5 4 26 5.6 25.6
-4 -4 26 40.8 32.3
-4 -4 26 -14.6 38
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-3 -4 26 -12.4 23.2
-3 4 26 -42.8 35.1
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-2 -4 26 -8.7 20.2
-2 -4 26 -20.1 30.2
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-1 -4 26 3.4 27.5
-1 -4 26 2.3 46.1
1 -4 -26 -0.8 24.7
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-1 4 26 3.6 21.7
1 4 -26 -7.2 19.1
0 -4 -26 -22.5 17.6
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0 -4 26 -34.9 20
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1 4 26 -20.1 19.9
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-2 -4 -26 1.9 30.3
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1 -5 -26 -31.1 20
-1 -5 26 37.1 30
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0 -5 -26 -29.9 15
0 -5 26 83.79 45.5
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1 -5 26 -75.99 38.3
-1 -5 -26 -16.4 23.6
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-1 5 -26 -1.3 23.3
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1 -6 -26 -9.5 20.7
-1 -6 26 -45.1 31
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-1 6 26 24.9 20.2
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-1 -6 -26 -31.5 22
1 -6 26 30.5 22
1 -6 26 -22.3 38.6
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-1 6 -26 -47.6 23.3
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2 7 -26 11.8 22.1
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-1 7 26 -3.1 16.8
1 7 -26 6.5 17.6
0 -7 -26 -7.3 27.7
0 -7 26 21.1 39.2
0 -7 26 -30.9 27.3
0 7 -26 -1 23
0 7 26 12.7 21.9
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1 -7 26 -5.5 25.1
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1 7 26 6.2 45.6
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-1 7 -26 31.2 19.9
-1 7 -26 -44.4 18.5
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4 -8 -26 -22.1 31.9
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1 -8 -26 -13.9 22.9
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0 -8 -26 -2.8 22.9
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1 -9 -26 0.5 23.6
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1 0 -27 -27.1 18.7
0 0 -27 -17.1 18.5
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-1 0 -27 -18.9 19.9
1 0 27 -2.1 34.1
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-3 -1 27 -31.2 34.8
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2 -1 -27 8.6 22.9
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2 1 -27 -8 22.3
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1 -1 -27 15.8 32
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1 1 -27 19 25.3
0 -1 -27 4 23.4
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0 -1 27 24.1 24.5
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0 1 -27 5.4 18.3
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1 -1 27 56.79 47.9
-1 -1 -27 -19.5 26
1 -1 27 32.1 18.1
1 1 27 22.7 43.3
1 1 27 -18.3 21.9
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2 2 -27 -6.1 19.7
1 -2 -27 -17.4 20.5
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1 2 -27 -0.5 19.7
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1 -2 27 16 42.9
1 -2 27 -35.9 18.9
1 2 27 -23.5 19.9
-1 2 -27 -14.2 26.5
1 2 27 67.79 52.59
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-2 -3 27 -14.3 40.9
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2 3 -27 16.8 22.7
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1 -3 -27 -23.5 17.8
1 3 -27 30.9 21.8
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0 -3 -27 -13.2 18.5
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0 -3 27 39.2 47.6
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-1 -3 -27 -2.4 23.4
1 -3 27 -26.6 27.1
1 -3 27 84.29 50.99
-1 3 -27 -14.6 23.8
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1 3 27 12.3 25.6
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2 4 -27 -13.3 19.2
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1 4 -27 -32.3 14.9
0 -4 -27 36 25.2
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0 -4 27 2.4 24.5
0 4 -27 2.2 26
0 4 27 87.39 49.1
-1 -4 -27 -9.1 18.2
1 -4 27 -25.1 19.9
-1 4 -27 -23.3 24
1 4 27 1.1 21.8
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2 5 -27 -10.6 21.4
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1 -5 -27 -9.7 24.7
-1 -5 27 24.2 33
-1 5 27 -9 20.4
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1 5 -27 -7.4 19.5
0 -5 -27 -20.2 19.3
0 -5 27 79.39 59.09
0 -5 27 -29.3 16.3
0 5 -27 -27.2 22.2
0 5 27 -46.6 52.19
0 5 27 -12.2 17.3
-3 -6 27 -85.09 37.4
-3 -6 27 61.59 25.7
-3 6 27 86.69 42.8
-2 -6 27 -20.4 41.8
-2 6 27 12.3 23.8
-2 6 27 -94.59 55.09
2 6 -27 -49.5 23.4
-1 -6 27 -3.4 40.8
-1 -6 27 8.6 25.3
1 -6 -27 41 26.3
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1 6 -27 17.8 26.2
0 -6 27 41.2 61.79
0 -6 -27 -8.2 21.7
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0 6 -27 -9.1 25.5
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-3 -7 27 -30.5 25.2
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-1 -7 27 -29.9 26.4
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1 -7 -27 -21.1 22.4
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1 7 -27 -11 22.9
-1 7 27 44.5 48.5
-3 0 28 -11.2 53.89
-3 0 28 9.5 24
-2 0 28 3 21.1
-2 0 28 -19.7 36.9
-1 0 28 -93.39 36.9
-1 0 28 -34 48.4
1 0 -28 -28.8 23.7
-3 -1 28 -19.3 24.9
-3 -1 28 -29.5 44.7
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-2 -1 28 -25.6 31.6
-2 -1 28 -23.2 44.8
2 1 -28 -27.3 21.7
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-2 1 28 -33.6 20.8
-1 -1 28 -32.5 43.9
1 -1 -28 3.1 22.9
1 1 -28 -40.6 29.9
-1 1 28 -56.09 52.89
-3 2 28 -11.3 27.8
-2 -2 28 15.6 35.8
-2 -2 28 26 39.3
2 2 -28 2.5 25.1
-2 2 28 -18.2 31.2
-2 2 28 -45.7 40.3
-1 -2 28 10.4 25.4
1 -2 -28 1.6 24
-1 -2 28 -41.1 41.2
1 2 -28 14.3 23.3
-1 2 28 -73.29 44.4
-2 -3 28 -19.3 37.8
-2 -3 28 -58.89 23.9
2 3 -28 -16.3 21.8
-2 3 28 -17.6 23.5
-1 -3 28 19.9 28.9
1 -3 -28 -25.1 24.1
1 3 -28 -8.5 25.4
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.432 -0.091 0.220 227.3 45.0 ?
2 0.164 0.091 0.780 227.3 46.1 ?
3 0.496 0.409 0.280 227.3 46.1 ?
4 -0.651 0.591 0.720 227.3 45.0 ?