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RESEARCH PAPER · Accounts of Chemical Research · 2023

New Functional Groups Design toward High Performance Ultraviolet Nonlinear Optical Materials

Huixin Fan, Ning Ye, Min Luo

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New Functional Groups Design toward High Performance Ultraviolet Nonlinear Optical MaterialsOriginalA chiral sodium lanthanum sulfate for second-order nonlinear optics and proton conduction6Computer-aided screening of bismuth molybdates nonlinear optical crystals γ -Bi 2 MoO 63Crystal clear: unveiling giant birefringence in organic–inorganic cocrystals33Designing promising ultraviolet (UV) birefringent crystals with different hydrogen-bonded phosphate frameworks18Galloborates as ultraviolet nonlinear optical crystals: advances and perspectives8Halide-driven polarity tuning and optimized SHG-bandgap balance in (C 4 H 11 N 2 )ZnX 3 (X = Cl, Br, I)34Heteroanionic [VO x S 4− x ] groups: tetrahedral units with large birefringence for mid-infrared nonlinear optical crystals9NaB(OH) 3 CH 3 : a deep-ultraviolet optical crystal with unprecedented methyl-modified [B(OH) 3 CH 3 ] units6Prediction of ultraviolet optical materials in the K 2 O–B 2 O 3 system1Rare-earth-based chalcogenides and their derivatives: an encouraging IR nonlinear optical material candidate70Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates153Synergistic combination of different types of functional motif in Rb(NO 3 )(SO 3 NH 3 ) for realizing excellent ultraviolet optical nonlinearity18Wide band gap selenide infrared nonlinear optical materials A II Mg 6 Ga 6 Se 16 with strong SHG responses and high laser-induced damage thresholds31From ZnF2 to ZnF2(H2O)4: Partial Substitution Achieves Structural Transformation and Nonlinear Optical Activity while Keeping Short Ultraviolet Cutoff Edge19Unearthing Superior Inorganic UV Second‐Order Nonlinear Optical Materials: A Mineral‐Inspired Method Integrating First‐Principles High‐Throughput Screening and Crystal Engineering124Unearthing Superior Inorganic UV Second‐Order Nonlinear Optical Materials: A Mineral‐Inspired Method Integrating First‐Principles High‐Throughput Screening and Crystal Engineering4Rational Design of Novel Promising Infrared Nonlinear Optical Materials: Structural Chemistry and Balanced Performances156Dual-Anion Strategy Induces Dual Enhancement Toward Ultrashort Phase-Matching Wavelength in Deep-UV Transparent d0 Transition Metal Oxyfluorides21Record Second-Harmonic Generation and Birefringence in an Ultraviolet Antimonate by Bond Engineering157From Cd(SCN) 2 (CH 4 N 2 S) 2 to Cd(SCN) 2 (C 4 H 6 N 2 ) 2 : Controlling Sulfur Content in Thiocyanate Systems Significantly Improves the Overall Performance of UV Nonlinear Optical Materials9From Cd(SCN) 2 (CH 4 N 2 S) 2 to Cd(SCN) 2 (C 4 H 6 N 2 ) 2 : Controlling Sulfur Content in Thiocyanate Systems Significantly Improves the Overall Performance of UV Nonlinear Optical Materials50Homoatomic Polychalcogenide Nonlinear Optical Anionic Groups with Ultra-Large Optical Anisotropy31All-Optical 3-Input XOR Gate Design Using 4:1 Optical Multiplexer with the Proper Application of Nonlinear Kerr Switches0Recent advances and future perspectives on rare-earth-based nonlinear optical materials with π-conjugated [XO3] (X = B, C, N) units66Synthesis and Large Crystal Growth of a Noncentrosymmetric Sodium Methylsulfanetriol Borate Lewis-Adduct: Na(S(OH)3CH3)(BO3)10π-Lone pair synergy in (C7H4NO4)(IO3): Optimal balance among SHG, birefringence, and bandgap performance29Li2NaB3S2O12: A Deep-UV Transparent Borosulfate with Moderate Birefringence Derived from the [B3S2O12]∞ Infinite Chain Designed by the High Boron-to-Sulfur Ratio Strategy6The New Paradigm of Ligand Substitution-Driven Enhancement of Anisotropy from SO4 Units in Short-Wavelength Region14Non-doped, solid-state red-emitting phenothiazine-pyrene chalcones: Synthesis, aggregation-induced emission enhancement and mechanofluorochromism10Looking Back the Nonlinear Optical Crystals in a Functionalized Unit's Perspective109Harnessing the dual role of DMSO in the synthesis of SbOCl·DMSO: an excellent nonlinear optical crystal with unique 1D spiral chain10Hydrogen bonding regulation-oriented design of pyridine sulfonate as a promising UV birefringent crystal characterized by enhanced structural anisotropy11K 2 SO 4 (NH 3 SO 3 ) 2 and Cs 2 SO 4 (NH 3 SO 3 ) 3 : two deep-UV transparent sulfamate-sulfates with moderate birefringence2Realizing large birefringence via S-substitution and anisotropic arrangement optimization4Designing Polar Covalent Hybrid Cadmium‐Based Chalcohalides Ultraviolet Nonlinear Optical Crystal with Strong Optical Anisotropy via Double‐Site Dual FBUs Tailoring25Regulation of Refractive Index by Halogens in Two-Dimensional Layered Methylsulfonate Halides7Second-Harmonic Generation in Organic–Inorganic Hybrid Cadmium Thiocyanates Containing Terminal Amino Acids22A Promising Deep Ultraviolet Nonlinear Optical Crystal Activated by the Ordered Structure Design40A Promising Deep Ultraviolet Nonlinear Optical Crystal Activated by the Ordered Structure Design3Na[B3IO7(OH)] and Na2[B4IO9](IO3): Explorations of Boroiodates with Strong Second Harmonic Generation Response and Large Birefringence54Phase-Matching Second-Harmonic Generation in Zero-Dimensional Zinc Thiocyanates Ligated with Chiral Amino Acids6NH4PO3HCH3 and NH4PO3CH2NH3: Two Phosphate Derivatives with Deep-UV Cutoff Edges and Moderate Birefringence1Decoupling the SHG‐Birefringence Trade‐off in UV NLO Materials via Triple‐Control Coordination Engineering: Achieving Synergistic Performance Optimization88Decoupling the SHG‐Birefringence Trade‐off in UV NLO Materials via Triple‐Control Coordination Engineering: Achieving Synergistic Performance Optimization13Cation Equivalent Multisubstitution Realizing Structure Transformation and Balanced Nonlinear Optical Performance of Quaternary Eu-Based Chalcogenides8[C(NH2)3]Y(HCOO)4: Constructing 3D Framework for Guanidine-Based UV Nonlinear Optical Crystals with Good Performance8The riddle of α-resorcinol revisited—New perspectives on “pocket-like” structure1Structural Evolution of Hybrid Bismuth-Based Halides toward Enhanced Second-Harmonic Generation Response and Birefringence through Multisite Chemical Substitution7Rational Design of a Deep-Ultraviolet Nonlinear Optical Crystal25Borosilicates as deep-ultraviolet transparent nonlinear optical crystals: Structural motifs, performance limits and future directions9Structure-property relationships in IR nonlinear optical chalcogenides with stereochemically active lone pairs29Remarkable Disparity of Second Harmonic Generation Response in Two Inorganic–Organic Hybrid Metal Thiocyanates5DFT Insights on the Modulation of Different Bridging Groups for the Optical Properties of Charge-Transfer Cocrystal3π-Conjugated unit bridge for giant second-harmonic generation and birefringence in hybrid materials with dual heteroleptic polyhedra5Unlocking Strong Second‐Harmonic Generation in Deep‐UV‐Transparent Polar Organic Sulfonates through Connectivity Regulation2Unlocking Strong Second‐Harmonic Generation in Deep‐UV‐Transparent Polar Organic Sulfonates through Connectivity Regulation6Third-order nonlinear optical properties of covalently linked phenyl-bridged 3-pyrrolyl BODIPY–BODIPY complexes: a theoretical study0Maximizing the second-harmonic generation response via coordination-induced localization of nonbonding electrons12Structural Symmetry and Mixed‐anion Engineering in Halopnictides for Extraordinary Second‐Harmonic Generation6Structural Symmetry and Mixed‐anion Engineering in Halopnictides for Extraordinary Second‐Harmonic Generation3Asymmetry-driven organic–inorganic hybrid strategy for constructing structures with exceptional organofunctionalized B–O units2Sb 2 (SeO 3 ) 2 SeO 4 : A Selenite–Selenate Crystal with Balanced Band Gap and Birefringence3Breaking the SHG-stability trade-off in UV nonlinear optical materials by polar-layer-dense-locking4Charge-order-induced directional enhancement of non-diagonal second-order nonlinear optical tensor components2LiHgTeO 3 : a Hg( i )-containing tellurite crystal with typical Hg–Hg bonds0Synergism of [C 2 N 4 H 7 S] cations and anionic modulators: tailoring second-order nonlinear optics and birefringence in organic–inorganic crystals6Tailoring linear and nonlinear optical properties of 2D Sc 2 C MXenes via surface termination modulation0氢键组装的新型紫外非线性光学晶体（R/S‑DACH）Mal·H2O的设计及性能研究（特邀）0Confinement-assembled ultraviolet nonlinear optical crystal from pyridine-expanded π-systems with exhibiting strong SHG and birefringence18InO6X (X = Cl, Br): distinct functional motif family for nonlinear optical materials5Protonation‐Triggered Structural Transformations in 4‐Hydroxypyridinium Halides for Solar‐Blind UV Functional Crystals3Protonation‐Triggered Structural Transformations in 4‐Hydroxypyridinium Halides for Solar‐Blind UV Functional Crystals8Unit Symmetry‐Breaking and Layered Linear Ordering Enabling Superior Short‐Wave Ultraviolet Birefringent Crystal8Unit Symmetry‐Breaking and Layered Linear Ordering Enabling Superior Short‐Wave Ultraviolet Birefringent Crystal2Zn 4 S(C 2 H 2 N 3 ) 3 (NCS) 3 : Coordination-Driven Structural Distortion Engineering Triggers Exceptional NLO Effect in Mixed-Bonding Zinc Isothiocyanate6Programmable Anisotropic in Diazapyrene Cocrystals With Birefringence Exceeding 1.27Programmable Anisotropic in Diazapyrene Cocrystals With Birefringence Exceeding 1.21RbLa(SO 4 ) 2 : A KBBF-like Deep-UV Transparent Rare Earth Sulfate with Strong SHG Response and High Thermal Stability Enabled by Multicomponent Structural Design2An UV Transparent Metal‐Free Sulfate With Giant Birefringence Enabled by Optimal Structural Anisotropy4Comprehensive investigation on two-photon absorption enhancement via excited-state charge transfer in terminal modified chalcone derivatives1Synergistic Enhancement of Optical Anisotropy in Nitrate Sulfamate for UV Applications: Role of Functional Group Alignment and Hydrogen Bond Network1Heterovalent Coexistence‐Driven Symmetry Breaking and Dimensional Evolution: Designing Polar Heart‐Shaped Channels for Exceptional MFIR Nonlinear Optics5Assembly of Functional Units for Constructing an Ultraviolet-Transparent Nonlinear Optical Mixed Alkaline Metal Borate-Formate1Unlocking Nonlinear Optics and Photoluminescence with Simultaneous Enhancement of Bandgap and Birefringence in Hybrid Sb-Based Halides2A 3 Zr 2 (PS 4 )(P 2 S 7 ) 2 (A = K, Rb, Cs) Synthesized by the Metal Oxide-Boron-Chalcogen Routine: A Series of Zirconium-Based Thiophosphate Nonlinear Optical Crystals Featuring PS 4 Tetrahedron and P 2 S 7 Dimer0Hydrogen-Bond-Directed Assembly of Polyanionic Cluster [Mo 2 O 5 (IO 3 ) 4 ] 2– for Nonlinear Optical Crystal Design0Fluorine‐Driven Chemical Scissor Effect in Scandium Borates: Structural Evolution with Retained Optically Active Motifs0Halogen-Mediated Dimensionality Reduction in Bismuth Oxychlorides: Trade-off between Birefringence and Band Gap0Coordination-Mode-Modulated Symmetry Breaking for Nonlinear Optical Crystals0A Pyrazinamide–Iodic Acid Cocrystal Exhibiting Strong Second Harmonic Generation for Nonlinear Optics0D‐π‐A Type Pure Organic Small Molecular Nonlinear Optical Materials in Quantum Information Technology0Halogen‐Bond Dimensionality Controls π–π Packing to Unlock Ultrahigh Second‐Harmonic Generation and Giant Birefringence0Cation‐Regulated [CH 3 BO 2 F]‐Derived Borates: Synergistic Fluorination and Organic Functionalization for High‐Birefringence UV NLO Materials0Record‐High Birefringence Achieved by Linearly Extended π‑Conjugated Building Blocks in Metal‐Free Sulfate0

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  1. A chiral sodium lanthanum sulfate for second-order nonlinear optics and proton conduction

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  2. Computer-aided screening of bismuth molybdates nonlinear optical crystals γ -Bi 2 MoO 6

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  3. Crystal clear: unveiling giant birefringence in organic–inorganic cocrystals

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  4. Designing promising ultraviolet (UV) birefringent crystals with different hydrogen-bonded phosphate frameworks

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  5. Galloborates as ultraviolet nonlinear optical crystals: advances and perspectives

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  6. Halide-driven polarity tuning and optimized SHG-bandgap balance in (C 4 H 11 N 2 )ZnX 3 (X = Cl, Br, I)

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  7. Heteroanionic [VO x S 4− x ] groups: tetrahedral units with large birefringence for mid-infrared nonlinear optical crystals

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  8. NaB(OH) 3 CH 3 : a deep-ultraviolet optical crystal with unprecedented methyl-modified [B(OH) 3 CH 3 ] units

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  9. Prediction of ultraviolet optical materials in the K 2 O–B 2 O 3 system

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  10. Rare-earth-based chalcogenides and their derivatives: an encouraging IR nonlinear optical material candidate

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  11. Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates

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  12. Synergistic combination of different types of functional motif in Rb(NO 3 )(SO 3 NH 3 ) for realizing excellent ultraviolet optical nonlinearity

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    Yunxia Song, Chensheng Lin, Xin Yi Zhao, Tao Yan, Ning Ye, Haotian Tian, Min Luo

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  13. Wide band gap selenide infrared nonlinear optical materials A II Mg 6 Ga 6 Se 16 with strong SHG responses and high laser-induced damage thresholds

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  14. From ZnF2 to ZnF2(H2O)4: Partial Substitution Achieves Structural Transformation and Nonlinear Optical Activity while Keeping Short Ultraviolet Cutoff Edge

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  15. Unearthing Superior Inorganic UV Second‐Order Nonlinear Optical Materials: A Mineral‐Inspired Method Integrating First‐Principles High‐Throughput Screening and Crystal Engineering

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  17. Rational Design of Novel Promising Infrared Nonlinear Optical Materials: Structural Chemistry and Balanced Performances

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  18. Dual-Anion Strategy Induces Dual Enhancement Toward Ultrashort Phase-Matching Wavelength in Deep-UV Transparent d0 Transition Metal Oxyfluorides

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  19. Record Second-Harmonic Generation and Birefringence in an Ultraviolet Antimonate by Bond Engineering

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  20. From Cd(SCN) 2 (CH 4 N 2 S) 2 to Cd(SCN) 2 (C 4 H 6 N 2 ) 2 : Controlling Sulfur Content in Thiocyanate Systems Significantly Improves the Overall Performance of UV Nonlinear Optical Materials

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  21. From Cd(SCN) 2 (CH 4 N 2 S) 2 to Cd(SCN) 2 (C 4 H 6 N 2 ) 2 : Controlling Sulfur Content in Thiocyanate Systems Significantly Improves the Overall Performance of UV Nonlinear Optical Materials

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  22. Homoatomic Polychalcogenide Nonlinear Optical Anionic Groups with Ultra-Large Optical Anisotropy

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  23. All-Optical 3-Input XOR Gate Design Using 4:1 Optical Multiplexer with the Proper Application of Nonlinear Kerr Switches

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  24. Recent advances and future perspectives on rare-earth-based nonlinear optical materials with π-conjugated [XO3] (X = B, C, N) units

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  25. Synthesis and Large Crystal Growth of a Noncentrosymmetric Sodium Methylsulfanetriol Borate Lewis-Adduct: Na(S(OH)3CH3)(BO3)

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  26. π-Lone pair synergy in (C7H4NO4)(IO3): Optimal balance among SHG, birefringence, and bandgap performance

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  27. Li2NaB3S2O12: A Deep-UV Transparent Borosulfate with Moderate Birefringence Derived from the [B3S2O12]∞ Infinite Chain Designed by the High Boron-to-Sulfur Ratio Strategy

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  28. The New Paradigm of Ligand Substitution-Driven Enhancement of Anisotropy from SO4 Units in Short-Wavelength Region

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  30. Looking Back the Nonlinear Optical Crystals in a Functionalized Unit's Perspective

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  31. Harnessing the dual role of DMSO in the synthesis of SbOCl·DMSO: an excellent nonlinear optical crystal with unique 1D spiral chain

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  32. Hydrogen bonding regulation-oriented design of pyridine sulfonate as a promising UV birefringent crystal characterized by enhanced structural anisotropy

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  33. K 2 SO 4 (NH 3 SO 3 ) 2 and Cs 2 SO 4 (NH 3 SO 3 ) 3 : two deep-UV transparent sulfamate-sulfates with moderate birefringence

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  34. Realizing large birefringence via S-substitution and anisotropic arrangement optimization

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  35. Designing Polar Covalent Hybrid Cadmium‐Based Chalcohalides Ultraviolet Nonlinear Optical Crystal with Strong Optical Anisotropy via Double‐Site Dual FBUs Tailoring

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  36. Regulation of Refractive Index by Halogens in Two-Dimensional Layered Methylsulfonate Halides

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  37. Second-Harmonic Generation in Organic–Inorganic Hybrid Cadmium Thiocyanates Containing Terminal Amino Acids

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  38. A Promising Deep Ultraviolet Nonlinear Optical Crystal Activated by the Ordered Structure Design

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  39. A Promising Deep Ultraviolet Nonlinear Optical Crystal Activated by the Ordered Structure Design

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  40. Na[B3IO7(OH)] and Na2[B4IO9](IO3): Explorations of Boroiodates with Strong Second Harmonic Generation Response and Large Birefringence

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  41. Phase-Matching Second-Harmonic Generation in Zero-Dimensional Zinc Thiocyanates Ligated with Chiral Amino Acids

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  42. NH4PO3HCH3 and NH4PO3CH2NH3: Two Phosphate Derivatives with Deep-UV Cutoff Edges and Moderate Birefringence

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  43. Decoupling the SHG‐Birefringence Trade‐off in UV NLO Materials via Triple‐Control Coordination Engineering: Achieving Synergistic Performance Optimization

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  44. Decoupling the SHG‐Birefringence Trade‐off in UV NLO Materials via Triple‐Control Coordination Engineering: Achieving Synergistic Performance Optimization

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  45. Cation Equivalent Multisubstitution Realizing Structure Transformation and Balanced Nonlinear Optical Performance of Quaternary Eu-Based Chalcogenides

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  46. [C(NH2)3]Y(HCOO)4: Constructing 3D Framework for Guanidine-Based UV Nonlinear Optical Crystals with Good Performance

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  47. The riddle of α-resorcinol revisited—New perspectives on “pocket-like” structure

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  48. Structural Evolution of Hybrid Bismuth-Based Halides toward Enhanced Second-Harmonic Generation Response and Birefringence through Multisite Chemical Substitution

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  49. Rational Design of a Deep-Ultraviolet Nonlinear Optical Crystal

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  50. Borosilicates as deep-ultraviolet transparent nonlinear optical crystals: Structural motifs, performance limits and future directions

    Chinese Journal of Structural Chemistry · 2025-09-01

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