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SQL:cómo ordenar valores en categorías en ssms

Parece que quieres:

SELECT ItemRelation, DocumentNum, DocumentYear, IsPromo
FROM [dbo].[promo_data]
WHERE CustomerType = 'XY' AND IsPromo = 1
GROUP BY ItemRelation, DocumentNum, DocumentYear, IsPromo
HAVING COUNT(*) = 1;

EDITAR:

Para recuperar todas las columnas, use las funciones de la ventana:

SELECT *
FROM (SELECT pd.*,
             COUNT(*) OVER (PARTITION BY ItemRelation, DocumentNum, DocumentYear, IsPromo) as cnt
      FROM [dbo].[promo_data] pd
      WHERE CustomerType = 'XY' AND IsPromo = 1
     ) pd
WHERE cnt = 1;