No syntax errors found. CIF dictionary Interpreting this report

checkCIF/PLATON report

Structure factors have been supplied for datablock(s) md1

THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.

No syntax errors found. CIF dictionary Interpreting this report

Datablock: md1

Bond precision: C-C = 0.0061 A Wavelength=0.71073

Cell: a=10.7794(15) b=14.485(2) c=7.320(2)

alpha=90 beta=100.585(17) gamma=90 Temperature: 298 K

Calculated Reported

Volume 1123.5(4) 1123.5(4)

Space group P 21/c P 1 21/c 1

Hall group -P 2ybc -P 2ybc

Moiety formula C12 H8 Ag N3 O3 C12 H8 Ag N3 O3 Sum formula C12 H8 Ag N3 O3 C12 H8 Ag N3 O3

Mr 350.08 350.08

Dx,g cm-3 2.070 2.070

Z 4 4

Mu (mm-1) 1.801 1.801

F000 688.0 688.0

F000’ 684.67

h,k,lmax 12,17,8 12,17,8

Nref 2037 2013

Tmin,Tmax 0.576,0.965 0.519,0.798

Tmin’ 0.313

Correction method= # Reported T Limits: Tmin=0.519 Tmax=0.798 AbsCorr = INTEGRATION

Data completeness= 0.988 Theta(max)= 25.241

R(reflections)= 0.0362( 1602) wR2(reflections)= 0.0779( 2013)

S = 1.040 Npar= 172

The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.

Click on the hyperlinks for more details of the test.

Alert level C

PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.24 Report PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of O3 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of N3 Check PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ... 10.292 Check PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ... 2.116 Check PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 25 Report

Alert level G

PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.64 mm PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still 58% Note PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 1 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 2 Info

0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully

6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low

1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure

refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E or IUCrData, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to

CIF submission.

PLATON version of 19/10/2018; check.def file version of 15/10/2018

Datablock md1 - ellipsoid plot

checkCIF/PLATON report

Structure factors have been supplied for datablock(s) md2c

THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.

No syntax errors found. CIF dictionary Interpreting this report

Datablock: md2c

Bond precision: C-C = 0.0040 A Wavelength=0.71073 Cell: a=10.2659(6) b=14.6602(11) c=7.9925(7)

alpha=90 beta=97.922(6) gamma=90 Temperature: 250 K

Calculated Reported

Volume 1191.39(16) 1191.39(15)

Space group P 21/c P 1 21/c 1

Hall group -P 2ybc -P 2ybc

Moiety formula C12 H8 Ag Cl N2 O4 C12 H8 Ag Cl N2 O4 Sum formula C12 H8 Ag Cl N2 O4 C12 H8 Ag Cl N2 O4

Mr 387.52 387.52

Dx,g cm-3 2.161 2.160

Z 4 4

Mu (mm-1) 1.931 1.931

F000 760.0 760.0

F000’ 757.31

h,k,lmax 12,17,9 12,17,9

Nref 2169 2126

Tmin,Tmax 0.686,0.926 0.514,0.904

Tmin’ 0.475

Correction method= # Reported T Limits: Tmin=0.514 Tmax=0.904 AbsCorr = INTEGRATION

Data completeness= 0.980 Theta(max)= 25.267

R(reflections)= 0.0232( 1700) wR2(reflections)= 0.0579( 2126)

S = 1.034 Npar= 181

The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.

Click on the hyperlinks for more details of the test.

Alert level C

PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 33 Report

Alert level G

PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT242_ALERT_2_G Low ’MainMol’ Ueq as Compared to Neighbors of Cl1 Check PLAT432_ALERT_2_G Short Inter X...Y Contact O2 ..C1 3.00 Ang.

x,y,1+z = 1_556 Check PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still 61% Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 10 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 8 Info

0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully

1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low

1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure

refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E or IUCrData, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 19/10/2018; check.def file version of 15/10/2018

Datablock md2c - ellipsoid plot

checkCIF/PLATON report

Structure factors have been supplied for datablock(s) platon_pl

THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.

No syntax errors found. CIF dictionary Interpreting this report

Datablock: platon_pl

Bond precision: C-C = 0.0057 A Wavelength=0.71073

Cell: a=11.7244(14) b=14.7916(16) c=7.4544(9) alpha=90 beta=95.644(10) gamma=90 Temperature: 298 K

Calculated Reported

Volume 1286.5(3) 1286.5(3)

Space group P 21/c P 1 21/c 1

Hall group -P 2ybc -P 2ybc

Moiety formula C14 H8 Ag F3 N2 O2 C14 H8 Ag F3 N2 O2 Sum formula C14 H8 Ag F3 N2 O2 C14 H8 Ag F3 N2 O2

Mr 401.09 401.09

Dx,g cm-3 2.071 2.071

Z 4 4

Mu (mm-1) 1.612 1.612

F000 784.0 784.0

F000’ 780.84

h,k,lmax 14,17,8 14,17,8

Nref 2327 2296

Tmin,Tmax 0.727,0.923 0.638,0.872

Tmin’ 0.528

Correction method= # Reported T Limits: Tmin=0.638 Tmax=0.872 AbsCorr = INTEGRATION

Data completeness= 0.987 Theta(max)= 25.283

R(reflections)= 0.0346( 1802) wR2(reflections)= 0.0888( 2296)

S = 1.055 Npar= 199

The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.

Click on the hyperlinks for more details of the test.

Alert level C

PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of O1 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of C25 Check PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 Note PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 23 Report

Alert level G

PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ag1 --O1 . 7.0 s.u.

PLAT242_ALERT_2_G Low ’MainMol’ Ueq as Compared to Neighbors of C26 Check PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still 62% Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 9 Note PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 1 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 1 Info

0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully

4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low

1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure

refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E or IUCrData, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to

CIF submission.

PLATON version of 19/10/2018; check.def file version of 15/10/2018

Datablock platon_pl - ellipsoid plot

checkCIF/PLATON report

Structure factors have been supplied for datablock(s) md9a_tw

THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.

No syntax errors found. CIF dictionary Interpreting this report

Datablock: md9a_tw

Bond precision: C-C = 0.0246 A Wavelength=0.71073 Cell: a=10.7878(8) b=12.1188(8) c=14.525(1)

alpha=82.918(5) beta=88.316(6) gamma=85.176(6) Temperature: 250 K

Calculated Reported

Volume 1877.4(2) 1877.4(2)

Space group P -1 P -1

Hall group -P 1 -P 1

Moiety formula C36 H25.16 Ag2 N6 O0.58, 2(F6 Sb)

C36 H25.15 Ag2 N6 O0.58, 2(F6 Sb)

Sum formula C36 H25.16 Ag2 F12 N6 O0.58 Sb2

C36 H25.15 Ag2 F12 N6 O0.57 Sb2

Mr 1238.32 1238.21

Dx,g cm-3 2.191 2.190

Z 2 2

Mu (mm-1) 2.551 2.551

F000 1183.6 1184.0

F000’ 1178.30

h,k,lmax 12,14,17 12,14,17

Nref 6793 6286

Tmin,Tmax 0.577,0.836 0.302,0.791

Tmin’ 0.385

Correction method= # Reported T Limits: Tmin=0.302 Tmax=0.791 AbsCorr = INTEGRATION

Data completeness= 0.925 Theta(max)= 25.236

R(reflections)= 0.0929( 4856) wR2(reflections)= 0.2837( 6286)

S = 1.041 Npar= 408

The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.

Click on the hyperlinks for more details of the test.

Alert level A

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low . 0.935 Why?

Author Response: the measured crystal was twin with a low diffraction intensity in high

Alert level B

PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds ... 0.02456 Ang.

PLAT911_ALERT_3_B Missing FCF Refl Between Thmin & STh/L= 0.600 507 Report

Author Response: Missing cusp of data due to rotation about one axis.

Alert level C

PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT077_ALERT_4_C Unitcell Contains Non-integer Number of Atoms .. Please Check PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ... 0.28 Report PLAT230_ALERT_2_C Hirshfeld Test Diff for N2 --C12 . 6.1 s.u.

PLAT234_ALERT_4_C Large Hirshfeld Difference N2 --C8 . 0.16 Ang.

PLAT234_ALERT_4_C Large Hirshfeld Difference N5 --C29 . 0.18 Ang.

PLAT241_ALERT_2_C High ’MainMol’ Ueq as Compared to Neighbors of Ag1 Check PLAT242_ALERT_2_C Low ’MainMol’ Ueq as Compared to Neighbors of N2 Check PLAT244_ALERT_4_C Low ’Solvent’ Ueq as Compared to Neighbors of Sb1 Check PLAT244_ALERT_4_C Low ’Solvent’ Ueq as Compared to Neighbors of Sb2 Check PLAT245_ALERT_2_C U(iso) H1A Smaller than U(eq) O1 by 0.034 Ang**2 PLAT245_ALERT_2_C U(iso) H1B Smaller than U(eq) O1 by 0.034 Ang**2 PLAT260_ALERT_2_C Large Average Ueq of Residue Including Sb1 0.128 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including Sb2 0.124 Check PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C1 - C2 . 1.20 Ang.

PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ... 3.494 Check PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 9 Note

Alert level G

FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data.

Atom count from _chemical_formula_sum:C36 H25.15 Ag2 F12 N6 O0.57 Sb Atom count from the _atom_site data: C36 H25.16 Ag2 F12 N6 O0.58 Sb PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 7 Report PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ... 2 Report PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)... Please Check PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large 0.18 Report PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 11.30 Why ? PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 3 Report PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records 1 Report PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 1 Report PLAT233_ALERT_4_G Hirshfeld (M-X Solvent) Sb1 --F1 . 11.0 s.u.

PLAT233_ALERT_4_G Hirshfeld (M-X Solvent) Sb1 --F2 . 20.8 s.u.

PLAT233_ALERT_4_G Hirshfeld (M-X Solvent) Sb1 --F3 . 16.6 s.u.

PLAT233_ALERT_4_G Hirshfeld (M-X Solvent) Sb1 --F4 . 10.8 s.u.

PLAT233_ALERT_4_G Hirshfeld (M-X Solvent) Sb1 --F5 . 20.6 s.u.

PLAT233_ALERT_4_G Hirshfeld (M-X Solvent) Sb1 --F6 . 16.4 s.u.

PLAT233_ALERT_4_G Hirshfeld (M-X Solvent) Sb2 --F7 . 11.4 s.u.

PLAT233_ALERT_4_G Hirshfeld (M-X Solvent) Sb2 --F8 . 19.2 s.u.

PLAT233_ALERT_4_G Hirshfeld (M-X Solvent) Sb2 --F9 . 17.8 s.u.

PLAT233_ALERT_4_G Hirshfeld (M-X Solvent) Sb2 --F10 . 19.4 s.u.

PLAT233_ALERT_4_G Hirshfeld (M-X Solvent) Sb2 --F11 . 10.8 s.u.

PLAT233_ALERT_4_G Hirshfeld (M-X Solvent) Sb2 --F12 . 17.0 s.u.

PLAT301_ALERT_3_G Main Residue Disorder ...(Resd 1 ) 1% Note PLAT304_ALERT_4_G Non-Integer Number of Atoms in ... Resd 1 69.74 Check PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 Note F6 Sb PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 Note F6 Sb PLAT794_ALERT_5_G Tentative Bond Valency for Sb1 (V) . 5.35 Info PLAT794_ALERT_5_G Tentative Bond Valency for Sb2 (V) . 5.38 Info PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters 1 Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ... 57 Note PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! Info PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still 54% Note PLAT931_ALERT_5_G CIFcalcFCF Twin Law ( 0 1 0) Est.d BASF 0.25 Check PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 18 Note

1 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully

17 ALERT level C = Check. Ensure it is not caused by an omission or oversight 34 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 13 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low

25 ALERT type 4 Improvement, methodology, query or suggestion

4 ALERT type 5 Informative message, check

It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure

refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E or IUCrData, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 19/10/2018; check.def file version of 15/10/2018

Datablock md9a_tw - ellipsoid plot

checkCIF/PLATON report

Structure factors have been supplied for datablock(s) md12a

THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.

No syntax errors found. CIF dictionary Interpreting this report

Datablock: md12a

Bond precision: C-C = 0.0035 A Wavelength=0.71073 Cell: a=7.1974(4) b=11.8682(6) c=15.0708(8)

alpha=79.146(4) beta=76.397(4) gamma=82.976(4) Temperature: 200 K

Calculated Reported

Volume 1224.75(12) 1224.75(12)

Space group P -1 P -1

Hall group -P 1 -P 1

Moiety formula C24 H18 Ag2 N4 O, 2(B F4) C24 H18 Ag2 N4 O, 2(B F4) Sum formula C24 H18 Ag2 B2 F8 N4 O C24 H18 Ag2 B2 F8 N4 O

Mr 767.78 767.78

Dx,g cm-3 2.082 2.082

Z 2 2

Mu (mm-1) 1.689 1.689

F000 748.0 748.0

F000’ 744.83

h,k,lmax 8,14,17 8,14,17

Nref 4361 4351

Tmin,Tmax 0.745,0.904 0.857,0.948

Tmin’ 0.597

Correction method= # Reported T Limits: Tmin=0.857 Tmax=0.948 AbsCorr = INTEGRATION

Data completeness= 0.998 Theta(max)= 25.072

R(reflections)= 0.0237( 3924) wR2(reflections)= 0.0645( 4351)

S = 1.045 Npar= 376

The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.

Click on the hyperlinks for more details of the test.

Alert level C

PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.596 9 Report

Alert level G

PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 Note PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 1 Info PLAT154_ALERT_1_G The s.u.’s on the Cell Angles are Equal ..(Note) 0.004 Degree PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 1 Report PLAT173_ALERT_4_G The CIF-Embedded .res File Contains DANG Records 1 Report PLAT244_ALERT_4_G Low ’Solvent’ Ueq as Compared to Neighbors of B1 Check PLAT244_ALERT_4_G Low ’Solvent’ Ueq as Compared to Neighbors of B2 Check PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 Note B F4 PLAT860_ALERT_3_G Number of Least-Squares Restraints ... 3 Note PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still 85% Note PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 1 Note PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 2 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 1 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 5 Info

0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully

1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 14 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low

5 ALERT type 4 Improvement, methodology, query or suggestion

1 ALERT type 5 Informative message, check

It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure

refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E or IUCrData, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 19/10/2018; check.def file version of 15/10/2018

Datablock md12a - ellipsoid plot

data_md1

_audit_creation_date 2018-11-14 _audit_creation_method

;

Olex2 1.2

(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)

;

_shelx_SHELXL_version_number '2017/1' _audit_contact_author_address ?

_audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references

;

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.

(2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

;

_chemical_name_common ? _chemical_name_systematic ?

_chemical_formula_moiety 'C12 H8 Ag N3 O3' _chemical_formula_sum 'C12 H8 Ag N3 O3' _chemical_formula_weight 350.08

_chemical_melting_point ? loop_

_atom_type_symbol _atom_type_description

_atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source

'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015

'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment

;

The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names.

They are only intended as comments.

;

_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'

loop_

_space_group_symop_operation_xyz 'x, y, z'

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

'x, -y-1/2, z-1/2'

_cell_length_a 10.7794(15) _cell_length_b 14.485(2) _cell_length_c 7.320(2) _cell_angle_alpha 90

_cell_angle_beta 100.585(17) _cell_angle_gamma 90

_cell_volume 1123.5(4) _cell_formula_units_Z 4

_cell_measurement_reflns_used 13143 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 25.54 _cell_measurement_theta_min 1.92 _shelx_estimated_absorpt_T_max 0.965 _shelx_estimated_absorpt_T_min 0.392 _exptl_absorpt_coefficient_mu 1.801 _exptl_absorpt_correction_T_max 0.7975 _exptl_absorpt_correction_T_min 0.5187 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details

;

STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in

F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270

;

_exptl_absorpt_special_details ? _exptl_crystal_colour brown _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 2.070 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description needle _exptl_crystal_F_000 688 _exptl_crystal_recrystallization_method

'The material was recrystallised from acetonitrile by slow evaporation' _exptl_crystal_size_max 0.64

_exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.02 _exptl_special_details

; ?

;

_exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0684 _diffrn_reflns_av_unetI/netI 0.0373

_diffrn_reflns_Laue_measured_fraction_full 0.988

_diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 12

_diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 12782

_diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.241

_diffrn_reflns_theta_max 25.241 _diffrn_reflns_theta_min 1.922 _diffrn_ambient_temperature 298(2) _diffrn_detector_area_resol_mean 6.67 _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'STOE IPDS2' _diffrn_measurement_method 'rotation method' _diffrn_radiation_monochromator graphite

_diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073

_diffrn_source 'fine-focus sealed tube' _diffrn_source_type 'Stoe IPDS2'

_reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1602 _reflns_number_total 2013 _reflns_special_details

;

Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences.

;

_reflns_threshold_expression 'I > 2\s(I)'

_computing_cell_refinement 'X-Area (Stoe & Cie, 2009)' _computing_data_collection 'X-Area (Stoe & Cie, 2009)' _computing_data_reduction 'X-RED32(Stoe & Cie, 2009)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 0.751

_refine_diff_density_min -0.335

_refine_diff_density_rms 0.070

_refine_ls_extinction_coef .

_refine_ls_extinction_method none

_refine_ls_goodness_of_fit_ref 1.040

_refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 172 _refine_ls_number_reflns 2013 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0543 _refine_ls_R_factor_gt 0.0362 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details

'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.7229P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc

_refine_ls_wR_factor_gt 0.0727 _refine_ls_wR_factor_ref 0.0779 _refine_special_details ?

_olex2_refinement_description

;

1. Fixed Uiso At 1.2 times of:

All C(H) groups

2.a Aromatic/amide H refined with riding coordinates:

C6(H6), C7(H7), C10(H10), C3(H3), C2(H2), C1(H1), C12(H12), C11(H11)

;

_atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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_calc_flag

_atom_site_refinement_flags_posn _atom_site_refinement_flags_adp

_atom_site_refinement_flags_occupancy _atom_site_disorder_assembly

_atom_site_disorder_group

Ag1 Ag 0.37659(3) 0.86674(2) 0.20191(5) 0.05268(14) Uani 1 1 d . . . . . O1 O 0.1149(4) 0.7263(3) 0.0463(7) 0.1014(16) Uani 1 1 d . . . . .

N2 N 0.2733(3) 0.9756(2) 0.0089(5) 0.0442(9) Uani 1 1 d . . . . .

O2 O 0.1914(5) 0.6153(2) -0.0895(7) 0.0989(15) Uani 1 1 d . . . . .

N1 N 0.5720(3) 0.8399(2) 0.3715(5) 0.0398(8) Uani 1 1 d . . . . .

O3 O 0.2980(3) 0.7371(3) -0.0245(5) 0.0706(10) Uani 1 1 d . . . . .

C6 C 0.5344(4) 0.6772(3) 0.3386(6) 0.0399(9) Uani 1 1 d . . . . .

H6 H 0.454276 0.689514 0.270985 0.048 Uiso 1 1 calc R . . . .

C9 C 0.2235(4) 1.1392(3) -0.0480(5) 0.0369(8) Uani 1 1 d . . . . .

C5 C 0.6156(4) 0.7521(3) 0.4102(5) 0.0350(8) Uani 1 1 d . . . . .

C7 C 0.4273(4) 1.0889(3) 0.1320(6) 0.0403(9) Uani 1 1 d . . . . . H7 H 0.481568 1.041343 0.179760 0.048 Uiso 1 1 calc R . . . . C8 C 0.3055(4) 1.0670(3) 0.0293(6) 0.0362(9) Uani 1 1 d . . . . . C10 C 0.1073(4) 1.1127(3) -0.1534(6) 0.0484(11) Uani 1 1 d . . . . . H10 H 0.049436 1.157295 -0.205512 0.058 Uiso 1 1 calc R . . . . N3 N 0.2007(4) 0.6921(2) -0.0187(6) 0.0494(9) Uani 1 1 d . . . . . C3 C 0.8129(4) 0.8097(3) 0.5806(6) 0.0433(10) Uani 1 1 d . . . . . H3 H 0.893599 0.800506 0.648826 0.052 Uiso 1 1 calc R . . . . C2 C 0.7670(4) 0.8970(3) 0.5433(7) 0.0490(11) Uani 1 1 d . . . . . H2 H 0.815953 0.947991 0.587135 0.059 Uiso 1 1 calc R . . . . C4 C 0.7355(4) 0.7336(3) 0.5138(5) 0.0346(8) Uani 1 1 d . . . . . C1 C 0.6465(4) 0.9088(3) 0.4394(6) 0.0449(10) Uani 1 1 d . . . . . H1 H 0.616641 0.968725 0.416293 0.054 Uiso 1 1 calc R . . . . C12 C 0.1623(4) 0.9548(3) -0.0958(7) 0.0579(13) Uani 1 1 d . . . . . H12 H 0.139898 0.893001 -0.113519 0.070 Uiso 1 1 calc R . . . . C11 C 0.0789(4) 1.0217(3) -0.1795(8) 0.0599(13) Uani 1 1 d . . . . . H11 H 0.003101 1.004227 -0.253884 0.072 Uiso 1 1 calc R . . . . loop_

_atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12

Ag1 0.0497(2) 0.04037(19) 0.0638(2) 0.00547(18) -0.00063(16) 0.00253(16) O1 0.078(3) 0.109(3) 0.131(4) -0.005(3) 0.055(3) 0.017(3)

N2 0.040(2) 0.0422(19) 0.049(2) 0.0005(16) 0.0040(17) -0.0022(15) O2 0.121(4) 0.043(2) 0.127(4) -0.021(2) 0.008(3) -0.018(2)

N1 0.0405(19) 0.0387(17) 0.0395(19) -0.0026(14) 0.0055(16) -0.0010(14) O3 0.052(2) 0.075(2) 0.085(3) -0.016(2) 0.0116(19) -0.0208(18)

C6 0.032(2) 0.041(2) 0.042(2) 0.0008(18) -0.0030(18) -0.0009(17) C9 0.0333(19) 0.045(2) 0.032(2) 0.0019(18) 0.0049(16) -0.0019(17) C5 0.038(2) 0.039(2) 0.028(2) -0.0024(17) 0.0057(17) -0.0050(16) C7 0.033(2) 0.043(2) 0.042(2) 0.0052(18) -0.0019(18) 0.0078(17) C8 0.035(2) 0.038(2) 0.035(2) 0.0003(16) 0.0056(18) 0.0022(16) C10 0.035(2) 0.055(3) 0.050(3) 0.006(2) -0.0053(19) 0.0031(18) N3 0.051(2) 0.0368(19) 0.059(2) -0.0044(18) 0.0060(19) -0.0053(17) C3 0.036(2) 0.050(2) 0.041(2) -0.0042(19) -0.0011(19) -0.0076(18) C2 0.048(3) 0.042(2) 0.056(3) -0.009(2) 0.006(2) -0.0141(19) C4 0.036(2) 0.040(2) 0.028(2) -0.0023(16) 0.0058(17) -0.0063(16) C1 0.049(3) 0.041(2) 0.044(3) -0.003(2) 0.006(2) -0.0028(19) C12 0.049(3) 0.050(3) 0.069(3) -0.003(2) -0.004(3) -0.012(2) C11 0.040(2) 0.058(3) 0.073(4) 0.004(2) -0.014(2) -0.009(2) _geom_special_details

;

All esds (except the esd in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell esds are taken

into account individually in the estimation of esds in distances, angles

and torsion angles; correlations between esds in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell esds is used for estimating esds involving l.s. planes.

; loop_

_geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance

_geom_bond_site_symmetry_2 _geom_bond_publ_flag

Ag1 N2 2.268(3) . ? Ag1 N1 2.274(3) . ? Ag1 O3 2.544(4) . ? O1 N3 1.220(5) . ? N2 C8 1.370(5) . ? N2 C12 1.332(6) . ? O2 N3 1.223(5) . ? N1 C5 1.367(5) . ? N1 C1 1.320(5) . ? O3 N3 1.243(5) . ? C6 H6 0.9300 . ? C6 C5 1.432(5) . ? C6 C7 1.349(6) 2_645 ? C9 C8 1.417(5) . ? C9 C10 1.399(6) . ? C9 C4 1.445(5) 2_655 ? C5 C4 1.399(5) . ? C7 H7 0.9300 . ? C7 C8 1.423(5) . ? C10 H10 0.9300 . ? C10 C11 1.358(6) . ? C3 H3 0.9300 . ? C3 C2 1.367(6) . ? C3 C4 1.414(5) . ? C2 H2 0.9300 . ? C2 C1 1.390(6) . ? C1 H1 0.9300 . ? C12 H12 0.9300 . ? C12 C11 1.386(6) . ? C11 H11 0.9300 . ? 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

N2 Ag1 N1 139.34(12) . . ?

N2 Ag1 O3 92.34(13) . . ?

N1 Ag1 O3 113.16(12) . . ?

C8 N2 Ag1 121.3(3) . . ?

C12 N2 Ag1 119.2(3) . . ?

C12 N2 C8 117.7(4) . . ?

C5 N1 Ag1 121.4(2) . . ?

C1 N1 Ag1 120.9(3) . . ?

C1 N1 C5 117.6(3) . . ? N3 O3 Ag1 123.2(3) . . ? C5 C6 H6 119.7 . . ? C7 C6 H6 119.7 2_645 . ? C7 C6 C5 120.7(4) 2_645 . ? C8 C9 C4 118.7(3) . 2_655 ? C10 C9 C8 116.6(4) . . ? C10 C9 C4 124.7(4) . 2_655 ? N1 C5 C6 117.7(3) . . ? N1 C5 C4 122.6(3) . . ? C4 C5 C6 119.7(3) . . ? C6 C7 H7 119.3 2_655 . ? C6 C7 C8 121.4(4) 2_655 . ? C8 C7 H7 119.3 . . ?

N2 C8 C9 122.8(4) . . ? N2 C8 C7 117.6(3) . . ? C9 C8 C7 119.6(3) . . ? C9 C10 H10 120.0 . . ? C11 C10 C9 120.0(4) . . ? C11 C10 H10 120.0 . . ? O1 N3 O2 121.7(5) . . ? O1 N3 O3 120.3(4) . . ? O2 N3 O3 117.8(4) . . ? C2 C3 H3 120.5 . . ? C2 C3 C4 118.9(4) . . ? C4 C3 H3 120.5 . . ? C3 C2 H2 120.3 . . ? C3 C2 C1 119.4(4) . . ? C1 C2 H2 120.3 . . ?

C5 C4 C9 119.8(3) . 2_645 ? C5 C4 C3 117.7(4) . . ? C3 C4 C9 122.4(4) . 2_645 ? N1 C1 C2 123.7(4) . . ? N1 C1 H1 118.1 . . ? C2 C1 H1 118.1 . . ? N2 C12 H12 118.7 . . ? N2 C12 C11 122.5(4) . . ? C11 C12 H12 118.7 . . ? C10 C11 C12 120.4(4) . . ? C10 C11 H11 119.8 . . ? C12 C11 H11 119.8 . . ? loop_

_geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion

_geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag

Ag1 N2 C8 C9 -160.8(3) . . . . ?

Ag1 N2 C8 C7 19.6(5) . . . . ? Ag1 N2 C12 C11 162.9(4) . . . . ? Ag1 N1 C5 C6 0.6(5) . . . . ? Ag1 N1 C5 C4 179.8(3) . . . . ? Ag1 N1 C1 C2 -179.7(3) . . . . ? Ag1 O3 N3 O1 26.8(6) . . . . ? Ag1 O3 N3 O2 -157.3(4) . . . . ? N2 C12 C11 C10 -1.5(8) . . . . ? N1 C5 C4 C9 -179.3(4) . . . 2_645 ? N1 C5 C4 C3 0.3(6) . . . . ?

C6 C5 C4 C9 -0.1(6) . . . 2_645 ? C6 C5 C4 C3 179.6(4) . . . . ? C6 C7 C8 N2 -178.8(4) 2_655 . . . ? C6 C7 C8 C9 1.6(6) 2_655 . . . ? C9 C10 C11 C12 2.7(8) . . . . ? C5 N1 C1 C2 1.6(6) . . . . ?

C7 C6 C5 N1 178.5(4) 2_645 . . . ? C7 C6 C5 C4 -0.8(6) 2_645 . . . ? C8 N2 C12 C11 -1.5(7) . . . . ? C8 C9 C10 C11 -1.0(6) . . . . ? C10 C9 C8 N2 -2.1(6) . . . . ? C10 C9 C8 C7 177.5(4) . . . . ? C3 C2 C1 N1 -0.5(7) . . . . ?

C2 C3 C4 C9 -179.6(4) . . . 2_645 ? C2 C3 C4 C5 0.8(6) . . . . ?

C4 C9 C8 N2 178.0(4) 2_655 . . . ? C4 C9 C8 C7 -2.4(6) 2_655 . . . ? C4 C9 C10 C11 178.9(4) 2_655 . . . ? C4 C3 C2 C1 -0.7(7) . . . . ?

C1 N1 C5 C6 179.3(4) . . . . ? C1 N1 C5 C4 -1.5(6) . . . . ? C12 N2 C8 C9 3.3(6) . . . . ? C12 N2 C8 C7 -176.3(4) . . . . ? _shelx_res_file

;

TITL MD1 md1.res

created by SHELXL-2017/1 at 11:27:52 on 14-Nov-2018 CELL 0.71073 10.7794 14.4852 7.3202 90 100.585 90 ZERR 4 0.0015 0.0022 0.0023 0 0.017 0

LATT 1

SYMM -X,0.5+Y,0.5-Z SFAC C H Ag N O UNIT 48 32 4 12 12 L.S. 10

PLAN 5

SIZE 0.02 0.26 0.64 TEMP 25(2)

BOND $H

CONF

fmap 2

acta

MERG 2

REM <olex2.extras>

REM <HklSrc "%.\\MD1%20xshape.hkl">

REM </olex2.extras>

WGHT 0.035600 0.722900 FVAR 0.57157

AG1 3 0.376590 0.866741 0.201914 11.00000 0.04968 0.04037 = 0.06379 0.00547 -0.00063 0.00253

O1 5 0.114943 0.726263 0.046258 11.00000 0.07762 0.10874 = 0.13140 -0.00518 0.05500 0.01690

N2 4 0.273323 0.975621 0.008904 11.00000 0.04011 0.04225 = 0.04877 0.00048 0.00396 -0.00225

O2 5 0.191430 0.615316 -0.089479 11.00000 0.12058 0.04319 = 0.12739 -0.02127 0.00789 -0.01842

N1 4 0.572016 0.839865 0.371512 11.00000 0.04055 0.03874 = 0.03950 -0.00261 0.00554 -0.00101

O3 5 0.298050 0.737122 -0.024477 11.00000 0.05171 0.07455 = 0.08511 -0.01589 0.01156 -0.02079

C6 1 0.534357 0.677172 0.338552 11.00000 0.03237 0.04094 = 0.04249 0.00077 -0.00301 -0.00091

AFIX 43

H6 2 0.454276 0.689514 0.270985 11.00000 -1.20000 AFIX 0

C9 1 0.223471 1.139158 -0.047963 11.00000 0.03332 0.04463 = 0.03221 0.00190 0.00489 -0.00186

C5 1 0.615642 0.752081 0.410192 11.00000 0.03769 0.03901 = 0.02818 -0.00240 0.00573 -0.00498

C7 1 0.427279 1.088934 0.131959 11.00000 0.03265 0.04324 = 0.04161 0.00516 -0.00192 0.00779

AFIX 43

H7 2 0.481568 1.041343 0.179760 11.00000 -1.20000 AFIX 0

C8 1 0.305506 1.067044 0.029264 11.00000 0.03536 0.03786 = 0.03502 0.00031 0.00558 0.00224

C10 1 0.107251 1.112653 -0.153357 11.00000 0.03526 0.05520 = 0.04964 0.00577 -0.00534 0.00312

AFIX 43

H10 2 0.049436 1.157295 -0.205512 11.00000 -1.20000 AFIX 0

N3 4 0.200699 0.692069 -0.018680 11.00000 0.05064 0.03684 = 0.05930 -0.00438 0.00604 -0.00526

C3 1 0.812856 0.809699 0.580616 11.00000 0.03590 0.05006 = 0.04095 -0.00422 -0.00112 -0.00764

AFIX 43

H3 2 0.893599 0.800506 0.648826 11.00000 -1.20000 AFIX 0

C2 1 0.767001 0.896985 0.543347 11.00000 0.04775 0.04182 = 0.05639 -0.00909 0.00650 -0.01405

AFIX 43

H2 2 0.815953 0.947991 0.587135 11.00000 -1.20000 AFIX 0

C4 1 0.735536 0.733592 0.513778 11.00000 0.03564 0.04016 =

0.02803 -0.00226 0.00583 -0.00628

C1 1 0.646479 0.908823 0.439355 11.00000 0.04880 0.04068 = 0.04434 -0.00298 0.00625 -0.00283

AFIX 43

H1 2 0.616641 0.968725 0.416293 11.00000 -1.20000 AFIX 0

C12 1 0.162298 0.954800 -0.095840 11.00000 0.04941 0.05008 = 0.06851 -0.00278 -0.00445 -0.01173

AFIX 43

H12 2 0.139898 0.893001 -0.113519 11.00000 -1.20000 AFIX 0

C11 1 0.078900 1.021703 -0.179470 11.00000 0.03977 0.05779 = 0.07294 0.00386 -0.01422 -0.00874

AFIX 43

H11 2 0.003101 1.004227 -0.253884 11.00000 -1.20000 AFIX 0

HKLF 4

REM MD1

REM R1 = 0.0362 for 1602 Fo > 4sig(Fo) and 0.0543 for all 2013 data REM 172 parameters refined using 0 restraints

END

WGHT 0.0356 0.7228

REM Highest difference peak 0.751, deepest hole -0.335, 1-sigma level 0.070 Q1 1 0.2954 0.8672 0.1047 11.00000 0.05 0.75

Q2 1 0.4628 0.8672 0.3016 11.00000 0.05 0.71 Q3 1 0.1193 0.6174 -0.0115 11.00000 0.05 0.40 Q4 1 0.2814 0.6144 -0.0060 11.00000 0.05 0.34 Q5 1 0.3011 0.6628 -0.0161 11.00000 0.05 0.31

;

_shelx_res_checksum 44350 _shelx_hkl_file

;

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1 -7 0 48.09 19.37 0-0.87801 0.94514-0.34640 0.00315 0.15638-0.14459

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0 -14 0 55.44 19.11 0-0.88110 0.88337-0.34268-0.34473 0.15150-0.15166

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1 -5 1 870.29 20.94 0-0.88156 0.96929-0.34212 0.09660 0.15077-0.03949

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1 -5 2 4003.05 26.58 0-0.87879 0.98578-0.34547 0.10018 0.15515 0.05463

1 -6 2 147.49 16.83 0-0.88746 0.99199-0.33480 0.04012 0.14123 0.06888

1 -7 2 1104.54 19.09 0-0.88877 0.99314-0.33315-0.01123 0.13908 0.07054

1 -8 2 104.79 15.55 0-0.88448 0.99107-0.33852-0.05462 0.14608 0.06349

1 -9 2 1485.88 19.50 0-0.87991 0.98709-0.34412-0.09787 0.15339 0.05631

1 -10 2 39.62 15.71 0-0.87607 0.98120-0.34872-0.14170 0.15942 0.04970

0 0 3 -5.75 17.40 0-0.88040 0.93661-0.34353 0.34463 0.15262 0.14140

0 -14 3 150.66 17.57 0-0.88075 0.93979-0.34310-0.34434 0.15206 0.14364

0 -1 4 1225.53 20.25 0-0.87594 0.95081-0.34888 0.30007 0.15963 0.23523

0 -12 4 72.39 17.12 0-0.88966 0.96429-0.33202-0.25723 0.13761 0.25633

0 -13 4 267.79 17.85 0-0.87676 0.95608-0.34790-0.29100 0.15834 0.23708

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0 -4 5 -3.66 15.22 0-0.87520 0.97486-0.34975 0.15549 0.16077 0.33464

0 -5 5 145.08 15.91 0-0.88860 0.98041-0.33336 0.08734 0.13935 0.35428

0 -6 5 10.82 12.68 0-0.88744 0.98398-0.33482 0.04034 0.14126 0.35312

0 -7 5 809.84 15.36 0-0.89046 0.98418-0.33099-0.01365 0.13628 0.35732

0 -8 5 33.10 13.08 0-0.88778 0.98347-0.33440-0.05756 0.14071 0.35335

0 -9 5 48.86 16.20 0-0.88792 0.97958-0.33422-0.10734 0.14048 0.35213

0 -10 5 -2.02 16.61 0-0.88916 0.97303-0.33265-0.15641 0.13844 0.35155

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-1 -1 6 451.58 19.01 0-0.87445 0.91855-0.35063 0.30143 0.16193 0.41826

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-2 0 7 -11.29 18.04 0-0.85526 0.86496-0.37219 0.37857 0.19050 0.48114

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-3 0 8 50.51 19.24 0-0.87756 0.82184-0.34695 0.34680 0.15710 0.59506

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-7 2 -5 303.42 16.62 0-0.86470 0.30753-0.36186 0.46138 0.17601-0.75898

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-5 0 -5 19.29 14.91 0-0.87184 0.44685-0.35372 0.35538 0.16524-0.72200

-5 -1 -5 65.38 14.72 0-0.85946 0.43720-0.36766 0.32116 0.18372-0.74271

-4 -3 -5 374.40 15.90 0-0.86193 0.50623-0.36495 0.21890 0.18011-0.72433

-4 -4 -5 140.38 18.00 0-0.84560 0.48808-0.38238 0.18648 0.20343-0.74604

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-9 6 -4 6.89 16.56 0-0.86739 0.19150-0.35882 0.65702 0.17198-0.67913

-7 5 -4 52.37 12.59 0-0.87036 0.32904-0.35543 0.60358 0.16749-0.65017

-6 4 -4 1210.87 17.29 0-0.86388 0.38764-0.36278 0.55986 0.17723-0.64515

-5 3 -4 22.07 14.42 0-0.86960 0.46380-0.35631 0.50557 0.16865-0.62617

-4 1 -4 719.34 16.53 0-0.85800 0.52027-0.36926 0.42033 0.18585-0.63148

-3 -1 -4 83.87 17.17 0-0.85727 0.58672-0.37006 0.32239 0.18691-0.61887

-2 -5 -4 206.32 19.58 0-0.84345 0.63785-0.38458 0.13912 0.20640-0.62464

-2 -6 -4 217.28 21.83 0-0.83253 0.62780-0.39546 0.10213 0.22115-0.64064

-2 -7 -4 81.48 22.53 0-0.82098 0.61694-0.40645 0.06334 0.23618-0.65547

-2 -8 -4 826.05 28.41 0-0.81181 0.60662-0.41484 0.02283 0.24774-0.66763

-9 8 -3 -2.00 13.70 0-0.86997 0.21131-0.35587 0.74989 0.16808-0.57446

-8 7 -3 212.82 16.69 0-0.86055 0.27165-0.36648 0.71401 0.18214-0.58107

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-6 6 -3 333.43 15.70 0-0.86536 0.40778-0.36113 0.65612 0.17503-0.54502

-5 5 -3 587.59 15.99 0-0.86388 0.47310-0.36278 0.60899 0.17723-0.53434

-4 4 -3 116.02 12.34 0-0.87390 0.55342-0.35131 0.55013 0.16207-0.50819

-3 2 -3 1689.22 19.35 0-0.85858 0.60397-0.36863 0.46811 0.18501-0.51844

-2 0 -3 0.35 15.55 0-0.85465 0.66435-0.37287 0.37279 0.19067-0.51031

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-9 9 -2 134.92 17.01 0-0.86397 0.22528-0.36268 0.80879 0.17710-0.48916

-7 8 -2 639.01 16.88 0-0.86144 0.35551-0.36549 0.76014 0.18083-0.46472

-3 4 -2 5331.29 27.13 0-0.86282 0.62484-0.36397 0.56116 0.17880-0.41295

-9 10 -1 75.90 16.94 0-0.86418 0.24424-0.36244 0.86039 0.17678-0.39059

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0 -14 -1 283.13 21.45 0-0.84688 0.83355-0.38105-0.30639 0.20165-0.29957

-1 -17 -1 3.83 23.04 0-0.83895 0.76078-0.38912-0.44671 0.21254-0.32506

-9 11 0 15.31 17.39 0-0.86200 0.25715-0.36487 0.90154 0.18001-0.28952

-7 10 0 2.62 15.90 0-0.85504 0.38016-0.37246 0.85354 0.19012-0.27352

-6 9 0 371.30 16.58 0-0.85842 0.45708-0.36880 0.81404 0.18524-0.26057

-3 6 0 33.18 15.64 0-0.86214 0.66139-0.36471 0.66058 0.17979-0.21858

1 -5 0 1226.45 26.13 0-0.86124 0.92932-0.36571 0.12041 0.18112-0.16802

1 -9 0 1818.71 21.27 0-0.86454 0.93633-0.36204-0.07939 0.17624-0.16280

1 -10 0 505.36 19.63 0-0.86247 0.93050-0.36435-0.12668 0.17931-0.16624

0 -15 0 13.25 18.95 0-0.85255 0.86150-0.37511-0.36212 0.19367-0.19413

-8 11 1 51.82 17.37 0-0.86658 0.34775-0.35975 0.90320 0.17321-0.17477

1 -4 1 1386.29 23.84 0-0.87117 0.95759-0.35449 0.15801 0.16626-0.05481

1 -11 1 707.88 17.72 0-0.86396 0.95363-0.36269-0.17720 0.17710-0.06515

-8 11 2 3.27 20.62 0-0.86564 0.37065-0.36080 0.91452 0.17460-0.07775

1 -4 2 891.41 19.78 0-0.87219 0.97689-0.35330 0.15698 0.16469 0.04541

1 -11 2 19.11 15.98 0-0.86721 0.97367-0.35903-0.18090 0.17225 0.03849

1 -12 2 351.26 19.21 0-0.85722 0.96379-0.37011-0.21926 0.18699 0.02310

-8 11 3 122.28 24.09 0-0.84570 0.36247-0.38227 0.92666 0.20329-0.00941

1 -5 3 941.26 18.52 0-0.87017 0.99234-0.35564 0.10984 0.16778 0.14092

1 -6 3 160.76 13.51 0-0.87338 0.99720-0.35192 0.05723 0.16287 0.14570

1 -7 3 1675.19 17.71 0-0.87414 0.99911-0.35102 0.00732 0.16168 0.14671

1 -8 3 10.08 12.98 0-0.87548 0.99860-0.34945-0.04298 0.15961 0.14935

1 -9 3 46.64 16.07 0-0.87342 0.99562-0.35187-0.08961 0.16281 0.14567

1 -10 3 27.54 15.69 0-0.86730 0.99070-0.35893-0.13214 0.17212 0.13608

1 -11 3 1008.60 18.63 0-0.85850 0.98431-0.36872-0.17113 0.18513 0.12409

0 -15 3 140.20 18.48 0-0.86668 0.92714-0.35963-0.37644 0.17306 0.12402

0 -14 4 -9.66 17.42 0-0.86609 0.94530-0.36029-0.32790 0.17393 0.22173

-2 4 5 8.02 22.74 0-0.84403 0.80227-0.38398 0.58146 0.20560 0.26309

0 -2 5 9.41 15.66 0-0.86354 0.95276-0.36316 0.26524 0.17773 0.31373

0 -3 5 882.37 18.11 0-0.87338 0.96572-0.35192 0.20443 0.16286 0.33058

0 -11 5 391.79 14.69 0-0.87483 0.97028-0.35021-0.19059 0.16062 0.33333

0 -12 5 6.15 17.06 0-0.85887 0.96658-0.36831-0.22299 0.18459 0.31264

-1 0 6 40.23 18.22 0-0.85420 0.89786-0.37335 0.37406 0.19132 0.38797

0 -7 6 82.71 16.11 0-0.86019 0.97223-0.36687 0.02337 0.18267 0.40936

0 -8 6 5.70 16.18 0-0.86006 0.97232-0.36701-0.02550 0.18285 0.40982

-4 5 7 30.67 24.16 0-0.85733 0.71464-0.36998 0.61586 0.18682 0.45251

-3 3 7 13.30 18.90 0-0.86823 0.79203-0.35787 0.50377 0.17072 0.48066

-1 -4 7 12.51 16.13 0-0.86241 0.92679-0.36442 0.16952 0.17940 0.49958

-1 -5 7 35.59 16.39 0-0.87228 0.93191-0.35321 0.10790 0.16456 0.51235

-1 -6 7 23.76 13.30 0-0.87205 0.93608-0.35347 0.06002 0.16490 0.51411

-1 -7 7 141.94 13.94 0-0.87410 0.93708-0.35107 0.00742 0.16175 0.51737

-1 -8 7 44.37 13.34 0-0.87141 0.93788-0.35421-0.03789 0.16589 0.51403

-5 5 8 33.29 25.83 0-0.85772 0.66352-0.36956 0.61464 0.18625 0.53824

-4 3 8 0.85 19.79 0-0.86392 0.74174-0.36274 0.51033 0.17717 0.56162

-3 1 8 37.61 19.17 0-0.85991 0.80254-0.36718 0.41508 0.18308 0.56681

-2 -3 8 35.97 16.87 0-0.85739 0.87611-0.36992 0.22501 0.18674 0.57988

-2 -4 8 51.92 17.22 0-0.87336 0.88286-0.35194 0.15495 0.16290 0.59854

-2 -5 8 104.98 14.38 0-0.87442 0.88833-0.35070 0.10490 0.16125 0.60370

-8 2 -5 -7.05 16.27 0-0.84758 0.21619-0.38061 0.48302 0.20019-0.79217

-7 1 -5 34.05 15.76 0-0.84660 0.28808-0.38164 0.43291 0.20157-0.78421

-6 0 -5 -23.93 14.81 0-0.84651 0.34980-0.38173 0.38655 0.20169-0.77184

-5 -2 -5 108.60 15.17 0-0.84261 0.42016-0.38573 0.29007 0.20709-0.76518

-4 -5 -5 257.43 18.14 0-0.83827 0.48226-0.39009 0.14726 0.21299-0.75761

-4 -6 -5 43.12 19.53 0-0.81473 0.45458-0.41249 0.11870 0.24363-0.78176

-4 -9 -5 32.75 22.69 0-0.81920 0.46412-0.40839-0.03102 0.23799-0.78287

-9 5 -4 134.70 16.55 0-0.84579 0.17099-0.38247 0.62983 0.20269-0.71122

-8 5 -4 286.10 13.63 0-0.85789 0.25140-0.36968 0.61870 0.18554-0.68273

-7 4 -4 1037.52 17.52 0-0.84514 0.30243-0.38313 0.58078 0.20359-0.68438

-6 3 -4 26.86 14.79 0-0.84505 0.37130-0.38323 0.53428 0.20372-0.67492

-5 2 -4 23.87 14.45 0-0.84356 0.43588-0.38476 0.48438 0.20577-0.66195

-3 -2 -4 38.16 16.90 0-0.83478 0.56271-0.39354 0.29729 0.21768-0.65122

-9 7 -3 145.21 16.77 0-0.84774 0.19101-0.38045 0.72691 0.19998-0.61077

-7 6 -3 599.18 16.45 0-0.84552 0.32179-0.38275 0.67889 0.20307-0.58608

-6 5 -3 505.65 16.01 0-0.84007 0.38472-0.38829 0.63680 0.21055-0.58223

-4 3 -3 994.86 17.24 0-0.84137 0.51933-0.38698 0.53581 0.20877-0.55446

-1 -5 -3 843.78 27.32 0-0.79443 0.67330-0.43024 0.18429 0.26835-0.57647

-8 8 -2 222.09 16.54 0-0.84597 0.27432-0.38228 0.77772 0.20243-0.50196

-6 7 -2 316.27 13.02 0-0.85274 0.41448-0.37520 0.72103 0.19293-0.46484

-5 6 -2 9.33 14.48 0-0.85348 0.48448-0.37442 0.67358 0.19187-0.45443

-4 5 -2 944.31 17.23 0-0.84959 0.54485-0.37852 0.62490 0.19738-0.44400

-2 2 -2 73.12 14.64 0-0.85485 0.68672-0.37295 0.47175 0.18991-0.41168

0 -12 -2 437.64 25.77 0-0.82354 0.78869-0.40435-0.18503 0.23243-0.42969

-1 -16 -2 20.77 26.40 0-0.80455 0.70669-0.42156-0.36368 0.25621-0.46624

-10 10 -1 27.02 17.68 0-0.84134 0.15183-0.38700 0.87152 0.20881-0.42768

-8 9 -1 33.80 16.13 0-0.84398 0.29037-0.38432 0.83249 0.20519-0.40618

-6 8 -1 212.36 15.72 0-0.84736 0.42668-0.38085 0.77525 0.20051-0.37376

-5 7 -1 1577.32 18.96 0-0.84114 0.48785-0.38721 0.73323 0.20909-0.36993

-4 6 -1 1608.87 19.03 0-0.84134 0.55528-0.38701 0.68341 0.20882-0.35736

-3 5 -1 849.32 15.93 0-0.85136 0.63174-0.37666 0.62280 0.19488-0.33068

-8 10 0 109.98 16.88 0-0.84719 0.31072-0.38103 0.87522 0.20075-0.30194

-5 8 0 546.37 16.93 0-0.84735 0.51156-0.38086 0.77521 0.20052-0.26265

-4 7 0 27.77 15.41 0-0.84810 0.58024-0.38008 0.72542 0.19947-0.24916

1 -11 0 237.86 16.34 0-0.84572 0.91741-0.38254-0.15738 0.20279-0.18938

1 -12 0 50.92 18.10 0-0.83681 0.90539-0.39154-0.19735 0.21495-0.20229

0 -16 0 220.40 20.44 0-0.83658 0.83965-0.39176-0.39376 0.21526-0.21484

-9 11 1 8.27 17.71 0-0.84589 0.26021-0.38237 0.92544 0.20255-0.21699

-7 10 1 107.79 16.97 0-0.84651 0.39506-0.38172 0.87611 0.20168-0.19086

1 -3 1 6200.95 37.55 0-0.84227 0.92992-0.38606 0.23944 0.20754-0.09619

1 -12 1 550.82 17.53 0-0.85503 0.94244-0.37276-0.21673 0.18965-0.07775

1 -13 1 64.58 18.53 0-0.84017 0.92890-0.38818-0.24990 0.21041-0.09886

0 -16 1 176.61 17.90 0-0.85312 0.87564-0.37480-0.41071 0.19238-0.09274

0 1 2 201.65 23.62 0-0.84929 0.88524-0.37883 0.42870 0.19780-0.00093

1 -3 2 3199.23 26.86 0-0.85442 0.95911-0.37341 0.22664 0.19052 0.01935

1 -13 2 1353.97 19.67 0-0.84479 0.95234-0.38350-0.25476 0.20408 0.00644

0 1 3 2162.46 27.01 0-0.83333 0.88879-0.39497 0.44467 0.21962 0.07638

1 -3 3 2339.67 22.59 0-0.84087 0.96572-0.38748 0.24103 0.20946 0.09870

1 -4 3 713.95 15.92 0-0.85736 0.98176-0.37025 0.17471 0.18630 0.12228

1 -12 3 235.87 17.12 0-0.85154 0.97566-0.37647-0.21274 0.19463 0.11404

1 -13 3 16.36 17.13 0-0.84829 0.96501-0.37988-0.25646 0.19921 0.10827

-2 5 4 38.53 31.29 0-0.79251 0.73074-0.43185 0.67793 0.27061 0.09839

-1 3 4 164.34 21.66 0-0.83145 0.83602-0.39680 0.54460 0.22211 0.15971

0 0 4 354.89 17.50 0-0.85068 0.92360-0.37738 0.37793 0.19585 0.19896

1 -5 4 822.36 17.80 0-0.84549 0.98955-0.38277 0.13804 0.20310 0.20402

1 -6 4 242.39 16.16 0-0.85396 0.99597-0.37391 0.07950 0.19119 0.21639

1 -7 4 254.11 13.58 0-0.85640 0.99889-0.37128 0.02760 0.18768 0.22026

1 -8 4 123.94 13.38 0-0.85633 0.99930-0.37136-0.02101 0.18778 0.22006

1 -9 4 641.60 14.89 0-0.85565 0.99734-0.37209-0.06977 0.18876 0.21911

1 -10 4 84.91 16.18 0-0.85230 0.99347-0.37566-0.11538 0.19354 0.21352

1 -11 4 22.16 16.28 0-0.84120 0.98875-0.38714-0.15372 0.20900 0.19870